| 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 | SLS BEAMLINE X10SA |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X10SA |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2016-11-11 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M-F |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.33 |
| Software | |
Data reduction _software.classification | DIALS |
Data scaling _software.classification | Aimless (0.6.2) |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 61 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 93.051 93.051 212.340 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.33000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 212.340 | 75.340 | 1.530 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.500 | 8.220 | 1.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.057 | 0.054 | 0.659 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.060 | 0.058 | 0.801 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.020 | 0.018 | 0.447 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 85587 | 628 | 3492 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 19.50 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.0 | 96.2 | 82.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 8.0 | 8.7 | 2.9 |
CC(1/2) _reflns.pdbx_CC_half _reflns_shell.pdbx_CC_half | 0.999 | 0.994 | 0.448 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6Q58 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-12-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 212.3 - 1.500 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1945 / 0.2135 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6EI0 |