| 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 22-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-10-27 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.11.1-2575_2829) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 34.85 63.17 112.60 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 56.300 | 56.300 | 1.430 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.390 | 6.220 | 1.390 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.122 | 0.052 | 2.709 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.127 | 0.055 | 2.814 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 657586 | 7405 | 50229 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 50695 | 664 | 3679 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.23 | 32.76 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.4 | 99.1 | 99.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.0 | 11.2 | 13.7 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.399 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7MRD |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-05-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 56.3 - 1.390 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2010 / 0.2209 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4KCX |