| 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 | ESRF BEAMLINE ID23-2 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID23-2 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-11-29 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 X 2M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.87313 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | xia2 |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.13_2998) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 81.149 85.713 49.167 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.87313 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 42.860 | 42.870 | 1.740 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.710 | 4.640 | 1.710 |
| Rmerge | - | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.084 | 0.037 | 1.407 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.041 | 0.018 | 0.674 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 159023 | 8458 | 7732 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 37570 | 2071 | 1767 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.30 | 30.30 | 1.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.2 | 100.0 | 94.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.2 | 4.1 | 4.4 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6QA0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-12-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 42.6 - 1.709 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1739 / 0.2215 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3CEZ |