| 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 | PAL/PLS BEAMLINE 5C (4A) |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | PAL/PLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 5C (4A) |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-12-27 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97942 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | MOLREP |
Refinement _software.classification | REFMAC (5.8.0158) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 71.158 40.034 111.051 90.00 90.02 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97942 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.730 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.700 | 4.610 | 1.700 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.118 | 0.094 | 0.563 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.133 | 0.107 | 0.655 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.059 | 0.050 | 0.327 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 68073 | 3253 | 3071 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 20.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.5 | 89.2 | 88.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 4.7 | 4.3 | 3.7 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.982 | 0.841 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6JF8 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-02-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 1.700 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1715 / 0.2105 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 6JES |