| 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 | CLSI BEAMLINE 08ID-1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CLSI |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 08ID-1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-01-23 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97949 |
| Software | |
Data reduction _software.classification | xia2 |
Data scaling _software.classification | Aimless (0.7.4) |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0258) |
| 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} | 42.699 74.551 77.310 96.52 103.11 106.24 |
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 | 46.760 | 46.720 | 1.840 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 9.000 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.058 | 0.029 | 0.876 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.079 | 0.039 | 1.217 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.052 | 0.026 | 0.842 |
Total number of observations _reflns_shell.number_measured_all | - | 1216 | 3653 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 72645 | 615 | 2380 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.pdbx_netI_over_sigmaI_obs | 6.70 | 22.70 | 0.70 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 89.5 | 93.5 | 49.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.9 | 2.0 | 1.5 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.997 | 0.996 | 0.542 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6XBE |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2020-06-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.8 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1848 / 0.2228 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4exs |