| 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 | APS BEAMLINE 23-ID-D |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 23-ID-D |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-08-15 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0332 |
| Software | |
Data collection _software.classification | JBluIce-EPICS |
Data reduction #1 _software.classification | DIALS (1.14.5-g19190e3b9-release) |
Data reduction #2 _software.classification | xia2 (0.5.893-gb176367e-dials-1.14) |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Model building _software.classification | ARP/wARP (8.0 patch 1) |
Refinement _software.classification | PHENIX (1.17.1_3660) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 1 2 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 103.940 64.431 182.693 90.00 90.88 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03320 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 52.930 | 52.930 | 2.036 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.950 | 5.839 | 1.950 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.219 | 0.091 | 0.752 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.267 | 0.111 | 0.970 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.151 | 0.063 | 0.604 |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_all | 195348 | 9640 | 7257 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 67457 | 3373 | 3374 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 3.63 | 6.32 | 1.29 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 76.4 | 98.5 | 31.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.0 | 2.9 | 2.3 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.958 | 0.985 | 0.453 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6XN8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-07-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.5 - 1.950 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1858 / 0.2120 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5dx6 |