| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | APS BEAMLINE 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-08-18 |
Detector _diffrn_detector.type | RAYONIX MX-300 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97872 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | MR-Rosetta |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.18rc4) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 129.50 129.50 160.01 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97872 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.310 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.250 | 10.060 | 2.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.048 | 0.017 | 0.560 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.052 | 0.018 | 0.608 |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 23840 | 277 | 1768 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 24.84 | 70.62 | 3.27 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.6 | 87.7 | 98.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.4 | 5.8 | 6.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.871 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6WHP |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-04-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 41.0 - 2.250 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1812 / 0.2259 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | top 10 hits from hhpred search: 3MES_B, 3FEG_A, 5FTG_A, 3C5I_D, 4DA5_A, 1NW1_A, 2QG7_D, 4R78_A, 3DXQ_A, 2PPQ_A |