| 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 | DIAMOND BEAMLINE I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-06-30 |
Detector _diffrn_detector.type | DECTRIS EIGER2 XE 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97625 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER (2.8.2) |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.19.1_4122) |
| 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} | 84.340 132.813 122.819 90.00 90.12 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97625 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 71.240 | 71.240 | 2.880 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.810 | 12.570 | 2.810 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.127 | 0.061 | 1.813 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.140 | 0.068 | 2.006 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.059 | 0.029 | 0.842 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 353903 | 4126 | 26408 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 65900 | 776 | 4807 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 6.90 | 15.80 | 1.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.7 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.4 | 5.3 | 5.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.993 | 0.976 | 0.321 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7NPJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-02-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 69.6 - 2.810 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2375 / 0.3246 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2I3A, 2NQT |