| 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 BL17U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL17U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2017-01-05 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97917 |
| Software | |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | HKL |
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} | 34.709 75.053 37.363 90.00 89.96 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97917 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 37.530 | 50.000 | 1.290 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.250 | 2.690 | 1.250 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.050 | 0.033 | 0.436 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.057 | 0.038 | 0.509 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.029 | 0.018 | 0.258 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 52517 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 13.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.3 | 96.2 | 99.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 4.0 | 3.8 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.875 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5XBC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-03-16 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 26.5 - 1.249 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1708 / 0.1930 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |