| 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 | 2014-07-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 S 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97854 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | SHARP |
Refinement _software.classification | PHENIX (1.10.1_2155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 46.222 112.258 121.209 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97854 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.240 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 5.970 | 2.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.124 | 0.080 | 0.571 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.135 | 0.088 | 0.622 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.053 | 0.036 | 0.244 |
Total number of observations _reflns.pdbx_number_measured_all | 106155 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 16609 | 916 | 823 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.5 | 99.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.4 | 6.0 | 6.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.994 | 0.875 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5XYF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-07-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 32.8 - 2.202 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1955 / 0.2268 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |