| 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-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | MASSIF-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-03-12 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.96546 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (v1.19) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 2 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 50.429 68.393 116.836 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96546 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.588 | 40.588 | 1.839 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.653 | 5.255 | 1.653 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.038 | 0.025 | 0.935 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.043 | 0.029 | 1.038 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.020 | 0.015 | 0.442 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 74158 | 3403 | 4416 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 15233 | 829 | 830 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 18.60 | 54.10 | 1.60 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 91.3 | 97.4 | 51.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.5 | 4.1 | 5.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.993 | 0.662 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7Q2K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-10-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.6 - 1.940 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1977 / 0.2293 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4ZCT |