ARCIMBOLDO

Borges started at: 2016-11-24 14:24.

=============================INPUT FILE borfile=============================

[ARCIMBOLDO]
rmsd = 0.8
spacegroup = 
rotation_clustering_algorithm = rot_matrices
threshold_algorithm = 15
resolution_rotation = 1.0
sampling_rotation = -1.0
number_of_component = 2
resolution_translation = 1.0
sampling_translation = -1
resolution_refinement = 1.0
sampling_refinement = -1
exclude_llg = 0
exclude_zscore = 0
use_packing = True
pack_clashes = 3
pack_distance = 3.0
fragment_to_search = 2
randomize_trans_per_rot = 0
solution_sorting_scheme = AUTO
tncs = True
occ = False
vrms = False
update_rmsd = False
bfac = False
sigr = 0.0
sigt = 0.0
pack_tra = False
base_sum_from_wd = True
gyre_preserve_chains = False
gimble = False
bulk_fsol = -1
bulk_bsol = -1
usepdo = False
prioritize_occ = True
nice = 0
nodminitcc = True
phs_fom_statistics = False
savephs = False
archivingasbigfile = False
modify_shelxe_line = True
post_mortem = False
fixed_models_directory = 
range_rmsd_tra = 0.0
topfrf_1 = 1000
topftf_1 = 200
toppack_1 = 10000
toprnp_1 = 1000
topexp_1 = 60
topfrf_n = 200
topftf_n = 200
toppack_n = 10000
toprnp_n = 150
topexp_n = 60
rncs_matl = []
force_exp = False
force_core = -1
ellg_target = 60
shelxe_line = -m15 -a8 -s0.5 -v0 -u500 -o -t10 -q -y1.99 -f
molecular_weight = 20000.0
i_label = IOBS
sigi_label = SIGIOBS
model_file = /data/ana/2y8p_mpe/./library/percentile70_0_0.pdb
name_job = 2y8p_pt70_0

[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 = /cri4/ana/Downloads/2y8p.ent
pdb_path = 
working_directory = /data/ana/2y8p_mpe/./ARCI_0/percentile70/
mtz_path = /data/ana/2y8p_mpe/2y8p.mtz
hkl_path = /data/ana/2y8p_mpe/2y8p_4.hkl

[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: C 2 2 21
CELL DIMENSIONS: 123.32, 183.93, 35.29, 90.00, 90.00, 90.00
RESOLUTION: 1.99
NUMBER OF UNIQUE REFLECTIONS: 27772.00

2. STEP: Locating Sequentially the Fragments

Fragment 1
Cluster Rotation Function 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 After Refinement CC Cycle CC #Res. traced
0 6 18.47 14.37 4.81 4.14 200 30.55 22.66 5.58 4.09 25 26.46 22.37 4.61 4.01 25 33.60 25.60 7.98
1 2 13.96 12.64 4.07 3.86 27 29.51 22.45 5.66 4.50 6 23.76 22.30 4.72 4.41 6 26.00 24.07 7.74
2 1 13.09 13.09 3.93 3.93 11 23.97 21.41 5.00 4.37 1 21.64 21.64 4.40 4.40 1 24.10 24.10 7.65
3 2 12.65 12.50 3.86 3.83 35 27.05 21.96 5.66 4.56 5 22.20 21.54 4.73 4.39 5 25.80 23.96 7.51
4 2 12.55 12.45 3.84 3.83 5 37.94 28.11 6.68 5.42 1 37.94 37.94 6.68 6.68 1 38.90 38.90 8.83
Fragment 2
Cluster Rotation Function 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 After Refinement CC Cycle CC #Res. traced
(0, 9) 172 44.59 34.03 3.96 3.45 1567 44.50 5.14 7.82 4.62 1 44.50 44.50 7.82 7.82 1 127.90 127.90 14.09
(4, 5) 4 55.71 51.34 4.80 4.08 1 87.13 87.13 8.38 8.38 1 87.13 87.13 8.38 8.38 1 128.00 128.00 13.87 2 32.77 249

The current best solution is: th2_0_0xx0FR1_4-1.pdb with FINALCC: 32.77 and n. residues traced 249
file is: /data/ana/2y8p_mpe/./ARCI_0/percentile70/8_EXP_LIBRARY/2/0/th2_0_0xx0FR1_4-1.pdb

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

Time MODE: ARCIMBOLDO-CLUSTERS STEP: FRF 2016-11-24 14:26
Time MODE: ARCIMBOLDO STEP: TABLE 2016-11-24 14:26
Time MODE: ARCIMBOLDO STEP: FTF 2016-11-24 14:27
Time MODE: ARCIMBOLDO STEP: PACK 2016-11-24 14:27
Time MODE: ARCIMBOLDO STEP: RNP 2016-11-24 14:31
Time MODE: ARCIMBOLDO STEP: INITCC 2016-11-24 14:32
Time MODE: ARCIMBOLDO STEP: TABLE 2016-11-24 14:37
Time MODE: ARCIMBOLDO STEP: FTF 2016-11-24 14:48
Time MODE: ARCIMBOLDO STEP: PACK 2016-11-24 14:49
Time MODE: ARCIMBOLDO STEP: RNP 2016-11-24 14:49
Time MODE: ARCIMBOLDO STEP: INITCC 2016-11-24 14:50
Time MODE: ARCIMBOLDO STEP: FAST_1 2016-11-24 15:21
Time MODE: ARCIMBOLDO STEP: FAST_2 2016-11-24 15:47