| 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, EMBL c/o DESY BEAMLINE P14 (MX2) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P14 (MX2) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.7712 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XDS |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 78.968 78.968 36.810 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.77120 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 39.480 | 39.480 | 1.820 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.780 | 9.100 | 1.780 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.152 | 0.146 | 0.460 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.156 | 0.149 | 0.488 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.033 | 0.155 |
Total number of observations _reflns_shell.number_measured_all | - | 2102 | 4158 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 11475 | 119 | 508 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 18.10 | 25.30 | 4.50 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.9 | 99.5 | 80.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 19.4 | 17.7 | 8.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.996 | 0.994 | 0.882 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 7BMR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2021-01-20 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 39.5 - 1.780 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1774 / 0.2120 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |