| 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 | NSRRC BEAMLINE BL13B1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSRRC |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL13B1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2016-03-22 |
Detector _diffrn_detector.type | MAR CCD 130 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.000001 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction #1 _software.classification | HKL-2000 |
Data reduction #2 _software.classification | HKL |
Data scaling #1 _software.classification | HKL-2000 |
Data scaling #2 _software.classification | HKL |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0135) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 43 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 110.096 110.096 317.268 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 30.000 | 2.430 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.390 | 6.470 | 2.390 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.067 | 0.031 | 0.315 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.071 | 0.033 | 0.332 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.022 | 0.010 | 0.102 |
Total number of observations _reflns.pdbx_number_measured_all | 711815 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 76815 | 4243 | 3583 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 13.30 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 98.4 | 99.2 | 94.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 9.3 | 10.0 | 8.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.999 | 0.978 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 5WRN |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2016-12-02 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 30.0 - 2.390 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1876 / 0.2473 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1HVY |