| 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 BL19U1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | SSRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL19U1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2015-05-18 |
Detector _diffrn_detector.type | DECTRIS PILATUS3 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97845 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | SHARP |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.10.1_2155) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 21 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 94.658 94.658 94.658 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97845 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 33.467 | 7.000 | 2.540 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.500 | 6.780 | 2.500 |
Rmerge _reflns_shell.Rmerge_I_obs | - | 0.085 | 0.699 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.088 | 0.717 |
Rpim _reflns_shell.pdbx_Rpim_I_all | - | 0.022 | 0.158 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 9479 | 279 | 247 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 1.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 100.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 1.0 | 10.0 | 10.0 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.916 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5YBX |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-09-05 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 33.5 - 2.501 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2236 / 0.2669 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |