| 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 | PETRA III, DESY BEAMLINE P11 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P11 |
Temperature [K] _diffrn.ambient_temp | 80 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-04-22 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.033 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (dev_3139) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 81.319 111.740 62.135 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03300 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 65.750 | 65.750 | 1.470 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.450 | 7.940 | 1.450 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.099 | 0.082 | 1.327 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.103 | 0.086 | 1.510 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 0.026 | 0.698 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 543109 | 3962 | 7889 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 48757 | 362 | 1786 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 13.00 | 39.00 | 0.90 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.8 | 99.8 | 73.1 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.1 | 10.9 | 4.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.998 | 0.427 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7BA7 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-12-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.2 - 1.450 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1909 / 0.2078 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4JC3 |