| 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 | CHESS BEAMLINE F1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CHESS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | F1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-06-04 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.98 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHENIX |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| 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} | 42.015 41.246 71.766 90.00 103.68 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.98000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 29.014 | 50.000 | 1.650 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.620 | 4.400 | 1.620 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.047 | 0.024 | 0.591 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.058 | 0.029 | 0.754 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.033 | 0.016 | 0.462 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 31540 | 1571 | 1318 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 17.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 85.1 | 98.2 | 87.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.6 | 3.0 | 2.2 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.559 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6B5A |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-09-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 29.0 - 1.622 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1549 / 0.2011 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3KS3 |