| 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 | 2016-09-23 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9791 |
| Software | |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | HKL |
Phasing _software.classification | PHENIX |
Model building _software.classification | Coot |
Refinement _software.classification | PHENIX (1.11.1_2575) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 69.952 159.868 166.786 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97910 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 3.630 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 3.460 | 7.530 | 3.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.152 | 0.068 | 1.930 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.159 | 0.071 | 2.028 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.043 | 0.020 | 0.610 |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs | 24569 | - | - |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.4 | 99.2 | 97.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 13.3 | 12.7 | 10.3 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.998 | 0.598 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5X5Y |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2017-02-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 45.6 - 3.465 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2692 / 0.3039 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 4QC2 |