| 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 | ESRF BEAMLINE ID29 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | ID29 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2018-02-01 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | .975 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling #1 _software.classification | Aimless |
Data scaling #2 _software.classification | STARANISO |
Phasing _software.classification | PHASER |
Refinement _software.classification | PHENIX (1.14_3260) |
| 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} | 46.545 83.109 89.601 95.81 95.50 105.11 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97500 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 44.570 | 2.730 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.436 | 2.440 |
Rmerge _reflns.pdbx_Rsym_value | 0.181 | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 29262 | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 4.20 | - |
Completeness [%] _reflns.percent_possible_obs | 85.9 | - |
Multiplicity _reflns.pdbx_redundancy | 3.2 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6QH0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-01-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 44.6 - 2.436 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2392 / 0.2676 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | The starting model for molecular replacement was VNG0258H/RosR (from KCl; PDB code 6FDH) and a DNA model derived from Mycobacterium tuberculosis MosR (PDB code 4FX4) but with the S5 sequences |