| 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 | APS BEAMLINE 24-ID-C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 24-ID-C |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | PIXEL |
Collection date _diffrn_detector.pdbx_collection_date | 2013-04-21 |
Detector _diffrn_detector.type | DECTRIS PILATUS 6M |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9797 |
| Software | |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE (Wolfgang Kabsch) |
Phasing _software.classification | SHELXCD |
Model building _software.classification | SHELXE |
Refinement _software.classification | PHENIX (dev_1457; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | F 4 3 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 183.84 183.84 183.84 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97970 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 91.920 | 91.920 | 1.950 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.900 | 8.500 | 1.900 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.071 | 0.023 | 0.954 |
Rmeas _reflns_shell.pdbx_Rrim_I_all | - | 0.024 | 0.974 |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 5762 | 38593 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 21516 | 318 | 1555 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 36.23 | 95.48 | 5.04 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.9 | 99.4 | 99.6 |
Multiplicity _reflns.pdbx_redundancy | 24.9 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3WIS |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2013-09-25 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 91.9 - 1.901 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1612 / 0.1878 |
Structure solution method _refine.pdbx_method_to_determine_struct | SIRAS |