| 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 ID30B |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID30B |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-12-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.82656 |
| Software | |
Data reduction _software.classification | XDS (VERSION Oct 15, 2015) |
Data scaling _software.classification | Aimless (0.1.27) |
Phasing _software.classification | MOLREP (11.0.05) |
Refinement _software.classification | REFMAC (5.8.0071) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 43.504 49.633 59.903 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.82656 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.630 | 49.630 | 0.860 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 0.850 | 4.650 | 0.850 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.033 | 0.030 | 0.813 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.036 | 0.033 | 0.946 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.014 | 0.013 | 0.466 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 630447 | 4900 | 13473 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 111218 | 815 | 4072 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 22.10 | 68.50 | 1.40 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 97.1 | 99.6 | 72.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.7 | 6.0 | 3.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.999 | 0.537 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7AOT |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-10-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 0.850 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1220 / 0.1383 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | pdbid 3O5Q |