| 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 | ESRF BEAMLINE MASSIF-3 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-3 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2020-11-12 |
Detector _diffrn_detector.type | DECTRIS EIGER X 4M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97924 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.7) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.19.1) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 37.259 93.138 80.439 90.00 97.25 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97924 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.950 | 19.950 | 1.730 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 9.000 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.075 | 0.038 | 1.307 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.085 | 0.044 | 1.497 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.040 | 0.021 | 0.721 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 255084 | 1499 | 13079 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 59211 | 375 | 3116 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 9.40 | 27.10 | 1.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.0 | 87.1 | 98.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.3 | 4.0 | 4.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.542 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7PW0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-10-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.9 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2083 / 0.2279 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4JZ4 |