| 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 | 2018-07-12 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0723 |
| Software | |
Data reduction _software.classification | XDS (Jan 26, 2018) |
Data scaling _software.classification | Aimless (0.6.2) |
Phasing _software.classification | PHASER (2.8.1) |
Refinement _software.classification | PHENIX (1.13-2998) |
| 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} | 37.538 51.930 105.869 84.31 81.47 78.95 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.07230 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 37.820 | 37.820 | 3.180 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.100 | 13.860 | 3.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.185 | 0.117 | 0.597 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.226 | 0.137 | 0.711 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.127 | 0.070 | 0.382 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 13004 | 152 | 989 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 3.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.6 | 95.6 | 95.8 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.3 | 3.6 | 3.4 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.965 | 0.986 | 0.659 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6I3Z |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-11-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 37.8 - 3.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2608 / 0.3073 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6IO1,1EZX |