| 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 | APS BEAMLINE 24-ID-E |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 24-ID-E |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-12-10 |
Detector _diffrn_detector.type | DECTRIS EIGER X 16M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97918 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling #1 _software.classification | SCALEPACK |
Data scaling #2 _software.classification | HKL-2000 |
Phasing _software.classification | PHASER (2.7.17) |
Model building _software.classification | Coot |
Refinement #1 _software.classification | PHENIX (1.12-2829) |
Refinement #2 _software.classification | REFMAC (5) |
| 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} | 53.252 62.147 125.909 91.18 89.61 101.94 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97918 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 40.000 | 40.000 | 3.150 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.097 | 8.390 | 3.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.099 | 0.032 | 1.222 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.130 | 0.042 | 1.604 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.082 | 0.026 | 1.026 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 26741 | 1332 | 1309 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 3.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.7 | 93.2 | 94.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.2 | 2.3 | 2.1 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.992 | 0.253 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6CK4 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-02-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.5 - 3.097 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2484 / 0.3041 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |