| 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 | SSRL BEAMLINE BL12-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRL |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL12-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2022-03-23 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97946 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.19.2) |
| 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} | 60.65 83.69 95.57 90.00 90.19 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97946 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 38.330 | 38.330 | 1.770 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.720 | 7.740 | 1.730 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.190 | 0.057 | 1.647 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.197 | 0.059 | 1.724 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 15859 | 80924 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 99749 | 1156 | 7221 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 9.06 | 31.01 | 1.62 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.0 | 98.8 | 97.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.5 | 13.7 | 11.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.999 | 0.671 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 8DE0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2022-06-19 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 38.3 - 1.720 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1727 / 0.1981 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1ERM |