| 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 | RRCAT INDUS-2 BEAMLINE PX-BL21 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | RRCAT INDUS-2 |
Beamline _diffrn_source.pdbx_synchrotron_beamline | PX-BL21 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2019-06-07 |
Detector _diffrn_detector.type | RAYONIX MX-225 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97949 |
| Software | |
Data reduction _software.classification | XDS (VERSION Mar 15, 2019 BUILT=20190315) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER (2.8.3) |
Refinement _software.classification | PHENIX (1.19) |
| 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} | 83.775 40.900 74.221 90.000 116.196 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97949 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 41.500 | 41.500 | 1.310 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.280 | 7.030 | 1.280 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.066 | 0.057 | 0.468 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.076 | 0.065 | 0.659 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.036 | 0.032 | 0.464 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 185643 | 1558 | 864 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 49297 | 380 | 703 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 10.70 | 23.50 | 0.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 85.6 | 98.7 | 25.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.8 | 4.1 | 1.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.993 | 0.750 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7C9B |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-06-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 34.8 - 1.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1910 / 0.2224 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6A4S |