| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | MAD |
Source type _diffrn_source.source | SYNCHROTRON |
Source details _diffrn_source.type | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PAL/PLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5C (4A) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-03-25 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97942 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | AutoSol |
Refinement #1 _software.classification | PHENIX (1.17-3549) |
Refinement #2 _software.classification | BUSTER (2.13.0) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 60.389 67.997 79.772 92.62 108.50 113.84 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97942 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.820 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.770 | 7.510 | 2.770 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.100 | 0.058 | 0.454 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.119 | 0.069 | 0.544 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.064 | 0.038 | 0.296 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 25990 | 1324 | 1221 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.1 | 97.1 | 90.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.5 | 3.4 | 3.2 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.945 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6L5J |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-10-23 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 47.5 - 2.770 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2829 / 0.2899 |
Structure solution method _refine.pdbx_method_to_determine_struct | MAD |