| 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 BL17U |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL17U |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2014-12-24 |
Detector _diffrn_detector.type | MAR CCD 130 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97915 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | HKL-2000 |
Data scaling #3 _software.classification | HKL |
Phasing _software.classification | MOLREP |
Refinement _software.classification | PHENIX (1.9_1692) |
| 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} | 75.195 65.091 136.861 90.00 105.74 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97915 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.890 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.820 | 3.920 | 1.820 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.092 | 0.050 | 0.487 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.110 | 0.060 | 0.584 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.060 | 0.033 | 0.319 |
Total number of observations _reflns.pdbx_number_measured_all | 350376 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 112355 | 11615 | 10932 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 9.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.3 | 99.2 | 96.4 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.1 | 3.2 | 3.1 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.993 | 0.788 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5XEY |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-04-06 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.4 - 1.820 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2082 / 0.2555 |