| 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 I04 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Diamond |
Beamline _diffrn_source.pdbx_synchrotron_beamline | I04 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-10-04 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97949 |
| Software | |
Data reduction _software.classification | DIALS (1.7.3) |
Data scaling _software.classification | xia2 (0.5.438) |
Phasing _software.classification | PHASER (2.7.17) |
Model building _software.classification | Coot (0.8.9.2) |
Refinement _software.classification | PHENIX (1.12-2829) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 4 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 198.25 198.25 85.30 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97949 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 99.120 | 99.250 | 2.040 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.010 | 5.460 | 2.010 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.047 | - | - |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.051 | 0.022 | 1.423 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.020 | 0.009 | 0.594 |
Total number of observations _reflns_shell.number_measured_all | - | 36427 | 31207 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 112811 | 6049 | 5562 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 20.00 | 66.60 | 1.20 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.4 | 6.0 | 5.6 |
CC(1/2) _reflns.pdbx_CC_half | 0.999 | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6SA1 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-07-15 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 88.7 - 2.010 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1845 / 0.2042 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5OP0 |