| 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 | SPRING-8 BEAMLINE BL44XU |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SPring-8 |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL44XU |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-07-23 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0238) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 41 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 116.476 116.476 161.444 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.90000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.570 | 49.570 | 2.170 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.050 | 6.110 | 2.050 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.039 | 0.020 | 0.540 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.041 | 0.021 | 0.571 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 315105 | 11443 | 48925 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 34497 | 1445 | 5324 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 31.29 | 83.86 | 3.65 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 98.8 | 95.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.1 | 7.9 | 9.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 1.000 | 1.000 | 0.917 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7CAO |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-06-09 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 49.6 - 2.050 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1922 / 0.2109 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3gb3 |