Borges started at: 2016-11-16 15:47.

=============================INPUT FILE /data/ana/rei7/rei7.bor=============================

[CONNECTION]
distribute_computing = local_grid
remote_frontend_passkey = ~/.ssh/id_rsa
setup_bor_path = /xtal/cri4-software/borges/PY/setup.bor

[GENERAL]
mtz_p1_path = 
ent_path = 
pdb_path = 
working_directory = /data/ana/rei7
mtz_path = %(working_directory)s/rei7.mtz
hkl_path = %(working_directory)s/rei7_4.hkl

[ARCIMBOLDO-BORGES]
clusters = 0,1,5,3,4,2
n_clusters = 4
prioritize_phasers = False
f_p1_label = 
sigf_p1_label = 
number_of_component_p1 = 
rmsd = 0.6
rotation_clustering_algorithm = rot_matrices
threshold_algorithm = 15
resolution_rotation = 1.0
sampling_rotation = -1
resolution_translation = 1.0
sampling_translation = -1
resolution_refinement = 1.0
sampling_refinement = -1
resolution_gyre = 1.0
exclude_llg = 0
exclude_zscore = 0
spacegroup = 
use_packing = True
number_cycles_model_refinement = 3
tncs = True
pack_clashes = 0
pack_distance = 3.0
nice = 0
randomize_trans_per_rot = 0
nma = False
rotation_model_refinement = NO_GYRE
sigr = 0.0
sigt = 0.0
pack_tra = False
base_sum_from_wd = True
gyre_preserve_chains = False
nma_p1 = False
occ = False
vrms = False
bfac = False
bulk_fsol = -1
bulk_bsol = -1
gimble = False
alixe_mode = one_step
prioritize_occ = True
solution_sorting_scheme = AUTO
sampling_gyre = -1
applytopnamefilter = True
nodminitcc = True
phs_fom_statistics = False
savephs = False
archivingasbigfile = False
alixe = False
modify_shelxe_line = True
filter_clusters_after_rot = True
extend_with_random_atoms = False
extend_with_secondary_structure = False
parameters_elongation = 4.8 60 150
topfrf = 200
topftf = 70
toppack = -1
toprnp = 200
topexp = 60
force_core = -1
force_nsol = 1200
force_exp = False
ellg_target = 60
name_job = rei7
molecular_weight = 13000
number_of_component = 1
i_label = IOBS
sigi_label = SIGIOBS
shelxe_line = -m30 -s0.6 -v0 -a10 -t10 -o
library_path = /data/ana/rei7/rei7_library

[LOCAL]
path_local_phaser = /xtal/phaser_nightly/v2567/phaser_nightly
path_local_shelxe = /xtal/gottingen/bin/shelxe
path_local_arcimboldo = ARCIMBOLDO_BORGES

============================================Summary of your data=====================================================

SPACEGROUP: P 61 2 2
CELL DIMENSIONS: 87.14, 87.14, 73.37, 90.00, 90.00, 120.00
RESOLUTION: 1.68
NUMBER OF UNIQUE REFLECTIONS: 18304.00

#Cluster	#Rotations	#Distinct Pdb	Top LLG	LLG Mean	Top Zscore	Zscore Mean
0	6408	6408	13.68	7.59	5.24	3.46
1	2215	2215	12.89	6.80	5.21	3.28
2	157	157	8.97	5.38	4.34	3.05
3	3118	3118	12.45	6.96	4.95	3.27
4	2476	2476	12.36	6.84	5.29	3.27
5	1025	1025	12.82	7.40	4.98	3.40
6	392	392	8.56	5.63	4.82	3.26
7	26	26	7.31	5.40	4.01	3.29
8	478	478	9.68	6.10	4.89	3.24
9	232	232	10.98	7.07	4.90	3.33
10	1	1	6.69	6.69	3.87	3.87

2. STEP: Evaluating Clusters independently

#Cluster	Rotation and Model Refinement					Translation Function					Packing					Rigid Body Refinement			Initial CC		Best Trace CC/aa
	#Rots.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Trans.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Sol.	Top LLG	Mean LLG	Top Zscore	Mean Zscore	#Sol.	Top LLG	Mean LLG	Before Refinement CC	After Refinement CC	MODE	Cycle	CC	#Res. traced
1	2215	12.89	6.80	5.21	3.28	1200	30.80	22.54	8.18	5.78	267	26.64	22.18	6.90	5.45	267	28.60	23.36	7.92	8.14	FAST	10	11.6	60
0	6408	13.68	7.59	5.24	3.46	1200	31.20	24.80	8.81	5.80	253	28.64	24.42	7.07	5.43	253	29.80	25.46	8.29	8.48	FAST	6	10.31	60
5	1025	12.82	7.40	4.98	3.40	1025	29.91	22.08	8.55	5.83	231	28.51	21.65	6.78	5.48	231	29.30	22.97	8.19	8.07	FAST	3	37.44	96

The current best solution is: 1kwk_0_9.pdb with FINALCC: 37.44 and n. residues traced 96
file is: /data/ana/rei7/./11_EXP/5/3/0/1kwk_0_9_rottra.pdb

FRF: Pos. in Rank: 10395 LLG: 7.91 ZSCORE: 3.19 Top LLG in Cluster 5: 13.68 Top ZSCORE in Cluster 5: 5.29
REFINEMENT ROTATION AND MODEL

FTF: Pos. in Rank: 42 LLG: 25.91 ZSCORE: 6.34 Top LLG in Cluster 5: 29.91 Top ZSCORE in Cluster 5: 8.55

PACK: Pos. in Rank: 6 LLG: 25.91 ZSCORE: 6.34 Top LLG in Cluster 5: 28.51 Top ZSCORE in Cluster 5: 6.78

RNP: Pos. in Rank: 1 LLG: 29.30 ZSCORE: 6.34 Top LLG in Cluster 5: 29.30 Top ZSCORE in Cluster 5: 6.78

INITIAL CC

Before Refinement: Pos. in Rank: 1 INITCC: 8.19 Top INITCC in Cluster 5: 8.19
After Refinement: Pos. in Rank: 3 INITCC: 7.96 Top INITCC in Cluster 5: 8.07

EXPANSION

Cycle 3:: Final CC: 37.44% N. Residues Traced: 96.00

It seems you have a good solution!
Here you can find the best solution and map for further refinement.
BORGES will end now.

Time MODE: ARCIMBOLDO-BORGES STEP: FRF 2016-11-16 17:01
Time MODE: ARCIMBOLDO-BORGES STEP: FRF 2016-11-16 17:01
Time MODE: ARCIMBOLDO-BORGES STEP: TABLE 2016-11-16 17:01
Time MODE: ARCIMBOLDO-BORGES STEP: FTF 2016-11-16 17:24
Time MODE: ARCIMBOLDO-BORGES STEP: PACK 2016-11-16 17:26
Time MODE: ARCIMBOLDO-BORGES STEP: RNP 2016-11-16 17:33
Time MODE: ARCIMBOLDO-BORGES STEP: INITCC 2016-11-16 17:38
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_1_0 2016-11-16 17:56
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_2_0 2016-11-16 18:13
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_3_0 2016-11-16 18:23
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_4_0 2016-11-16 18:35
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_5_0 2016-11-16 18:44
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_6_0 2016-11-16 18:54
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_7_0 2016-11-16 19:04
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_8_0 2016-11-16 19:23
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_9_0 2016-11-16 19:45
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_10_0 2016-11-16 20:14
Time MODE: ARCIMBOLDO-BORGES STEP: TABLE 2016-11-16 20:14
Time MODE: ARCIMBOLDO-BORGES STEP: FTF 2016-11-16 20:22
Time MODE: ARCIMBOLDO-BORGES STEP: PACK 2016-11-16 20:27
Time MODE: ARCIMBOLDO-BORGES STEP: RNP 2016-11-16 20:40
Time MODE: ARCIMBOLDO-BORGES STEP: INITCC 2016-11-16 20:49
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_1_1 2016-11-16 21:05
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_2_1 2016-11-16 21:21
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_3_1 2016-11-16 21:30
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_4_1 2016-11-16 21:42
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_5_1 2016-11-16 22:06
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_6_1 2016-11-16 22:32
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_7_1 2016-11-16 22:54
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_8_1 2016-11-16 23:05
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_9_1 2016-11-16 23:22
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_10_1 2016-11-16 23:33
Time MODE: ARCIMBOLDO-BORGES STEP: TABLE 2016-11-16 23:33
Time MODE: ARCIMBOLDO-BORGES STEP: FTF 2016-11-16 23:45
Time MODE: ARCIMBOLDO-BORGES STEP: PACK 2016-11-16 23:48
Time MODE: ARCIMBOLDO-BORGES STEP: RNP 2016-11-17 00:01
Time MODE: ARCIMBOLDO-BORGES STEP: INITCC 2016-11-17 00:02
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_1_5 2016-11-17 00:12
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_2_5 2016-11-17 00:22
Time MODE: ARCIMBOLDO-BORGES STEP: FAST_3_5 2016-11-17 00:36

In case this result is helpful, please, cite

Sammito, M., Millán, C., Rodríguez, D. D., M. de Ilarduya, I., Meindl, K., De Marino, I., Petrillo, G., Buey, R. M., de Pereda, J. M., Zeth, K., Sheldrick, G. M. & Usón, I.
"Exploiting tertiary structure through local folds for crystallographic phasing"
Nat Methods. 10, 1099-1101. Nature Methods (2013) doi:10.1038/nmeth.2644

Crystallographic Methods Group.
Department Structural Biology.
Instituto de Biologia Molecular de Barcelona

ARCIMBOLDO-BORGES

2. STEP: Evaluating Clusters independently

It seems you have a good solution! Here you can find the best solution and map for further refinement. BORGES will end now.

It seems you have a good solution!
Here you can find the best solution and map for further refinement.
BORGES will end now.