| 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 BL18U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL18U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2021-05-08 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97915 |
| Software | |
Data reduction _software.classification | XDS (BUILT 20210323) |
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} | 86.299 147.888 171.395 90.00 91.67 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97915 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 48.269 | 48.269 | 3.530 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.471 | 9.399 | 3.471 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.147 | 0.072 | 0.786 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.175 | 0.087 | 0.942 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.094 | 0.049 | 0.513 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 184286 | 8546 | 9085 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 53754 | 2783 | 2755 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 6.70 | 16.10 | 1.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.5 | 97.0 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.1 | 3.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.988 | 0.986 | 0.652 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7W2D |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-11-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.3 - 3.471 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2394 / 0.2665 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5HK1 |