| 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 31-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 31-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-11-29 |
Detector _diffrn_detector.type | RAYONIX MX225HE |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97931 |
| Software | |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | SCALA (3.3.22) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 93.773 93.773 119.918 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97931 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 28.120 | 28.120 | 1.790 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 5.380 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.082 | 0.033 | 0.873 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.090 | 0.037 | 0.037 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.038 | 0.015 | 0.016 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 247335 | 7574 | 35609 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 43235 | 1338 | 6314 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.80 | 26.60 | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 97.6 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.7 | 5.7 | 5.6 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.729 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5VP7 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-05-04 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.1 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1709 / 0.2067 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4I8G |