| 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 | SSRF BEAMLINE BL18U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL18U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2017-12-25 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000 |
| Software | |
Data reduction _software.classification | HKL-2000 (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 41.411 79.762 185.667 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.490 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.399 | 5.170 | 2.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.085 | 0.065 | 0.535 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.087 | 0.067 | 0.551 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.020 | 0.016 | 0.133 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 12455 | 1346 | 1172 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 99.9 | 96.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 19.0 | 18.3 | 15.9 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.975 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 6K7P |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2019-06-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.4 - 2.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2137 / 0.2676 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |