| 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 | SSRF BEAMLINE BL19U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL19U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-07-06 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97929 |
| Software | |
Data reduction _software.classification | XDS (BUILT 20190315) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.13_2998) |
| 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} | 86.718 148.450 172.137 90.00 92.44 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97929 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.773 | 48.773 | 3.258 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.203 | 8.678 | 3.203 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.137 | 0.060 | 1.129 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.148 | 0.065 | 1.216 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.056 | 0.025 | 0.450 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 484523 | 22597 | 25503 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 70446 | 3663 | 3533 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 12.20 | 31.80 | 2.00 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 99.6 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 6.2 | 7.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.997 | 0.735 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7W2B |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-11-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.9 - 3.203 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2409 / 0.2691 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5HK1 |