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
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
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