| 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 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 80 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-12-02 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97957 |
| Software | |
Data reduction _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | PHASER (2.7.17; Tue Nov 22 05:53:10 2016 (svn exported); Randy J. Read; cimr-phaser@lists.cam.ac.uk) |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| 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} | 51.957 80.484 88.054 79.82 78.81 90.04 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97957 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 84.960 | 50.000 | 2.590 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.540 | 6.920 | 2.550 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.076 | 0.055 | 0.326 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.090 | 0.065 | 0.394 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.047 | 0.034 | 0.219 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 41031 | 2128 | 1762 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.10 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 90.9 | 94.1 | 75.6 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.6 | 2.9 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.944 | 0.867 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6C6K |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2018-01-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 85.0 - 2.540 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1686 / 0.2367 |
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 |