| 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 | APS BEAMLINE 21-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2018-09-10 |
Detector _diffrn_detector.type | RAYONIX MX300-HS |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | .729 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | xia2 |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0267) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 120.57 30.05 49.94 90.00 94.53 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.72900 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.100 | 30.050 | 1.060 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.030 | 4.610 | 1.030 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.080 | - | 0.056 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 87298 | 1028 | 6377 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 12.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.6 | 95.4 | 98.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.4 | 12.7 | 8.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | - | 0.420 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7URP |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-04-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.1 - 1.030 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1425 / 0.1647 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |