| 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 24-ID-E |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 24-ID-E |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2019-08-10 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.979180 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0258) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 84.93 84.93 89.30 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97918 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.650 | 44.650 | 1.950 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.840 | 5.480 | 1.840 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.119 | 0.079 | 0.555 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.129 | 0.085 | 0.602 |
| Rpim | - | - | - |
Total number of observations _reflns.pdbx_number_measured_all _reflns_shell.number_measured_obs | 427375 | 17283 | 70724 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 62031 | 2348 | 10046 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 10.09 | 20.07 | 2.69 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.8 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 7.4 | 7.0 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.994 | 0.997 | 0.779 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6WS4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-04-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.6 - 1.840 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1333 / 0.1580 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 5US4 |