| 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 | 2012-11-07 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97852 |
| Software | |
Data collection _software.classification | DENZO |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | HKL-2000 |
Phasing _software.classification | PHASER |
Refinement _software.classification | REFMAC (5.8.0073) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | C 2 2 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 137.056 156.649 107.162 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97852 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.540 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.450 | 5.280 | 2.450 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.075 | 0.037 | 0.737 |
Rmeas _reflns.pdbx_Rrim_I_all _reflns_shell.pdbx_Rrim_I_all | 0.081 | 0.040 | 0.792 |
Rpim _reflns.pdbx_Rpim_I_all _reflns_shell.pdbx_Rpim_I_all | 0.030 | 0.015 | 0.289 |
Total number of observations _reflns.pdbx_number_measured_all | 315885 | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 42808 | 4449 | 4210 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 10.40 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.0 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.4 | 7.2 | 7.5 |
CC(1/2) _reflns_shell.pdbx_CC_half | - | 0.997 | 0.905 |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4X1B |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2014-11-24 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 50.0 - 2.450 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1900 / 0.2265 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 3QYT |