| 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 P13 (MX1) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PETRA III, EMBL c/o DESY |
Beamline _diffrn_source.pdbx_synchrotron_beamline | P13 (MX1) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-12-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS 2M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.976260 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | Aimless (0.5.27) |
Phasing _software.classification | MrBUMP |
Refinement _software.classification | REFMAC |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 31 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 123.997 123.997 272.569 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97626 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 49.960 | 49.960 | 2.440 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.400 | 13.150 | 2.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.179 | 0.078 | 1.050 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.187 | 0.082 | 1.100 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.052 | 0.026 | 0.324 |
Total number of observations _reflns.pdbx_number_measured_all | 1215767 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 95469 | 678 | 4665 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 13.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 98.0 | 99.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 12.7 | 9.5 | 11.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.997 | 0.780 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6NOR |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-01-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 2.402 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1750 / 0.2233 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |