| 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 | DIAMOND BEAMLINE I03 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I03 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-10-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9611 |
| Software | |
Data reduction _software.classification | iMOSFLM |
Data scaling _software.classification | Aimless (0.7.3) |
Phasing _software.classification | PHASER |
Refinement #1 _software.classification | PHENIX (1.14_3260) |
Refinement #2 _software.classification | REFMAC (7.0.078) |
| 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} | 40.40 72.82 107.32 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.96110 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 72.820 | 72.820 | 2.490 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.400 | 8.980 | 2.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.123 | 0.052 | 1.032 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.130 | 0.055 | 1.102 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.042 | 0.018 | 0.382 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 123774 | 2485 | 10889 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 13006 | 308 | 1329 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 12.80 | 36.70 | 2.10 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.5 | 8.1 | 8.2 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.998 | 0.997 | 0.782 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6YJJ |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-04-03 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 53.7 - 2.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2048 / 0.2415 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |