| 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 21-ID-F |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 21-ID-F |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-08-14 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9787 |
| Software | |
Data reduction #1 _software.classification | DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data reduction #2 _software.classification | HKL-2000 |
Data scaling #1 _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling #2 _software.classification | HKL-2000 |
Phasing _software.classification | MOLREP (Alexei Vaguine; alexei@ysbl.york.ac.uk) |
Refinement #1 _software.classification | BUSTER-TNT (BUSTER 2.9.1; Gerard Bricogne; buster-develop@GlobalPhasing.com) |
Refinement #2 _software.classification | BUSTER (2.9.1) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 41 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 81.719 81.719 170.684 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97870 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.160 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.090 | 4.500 | 2.090 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.098 | 0.044 | 0.597 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 66068 | 6687 | 6583 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 8.70 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.9 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 5.7 | 5.7 | 5.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3V7T |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-12-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 40.5 - 2.090 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2083 / 0.2343 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |