| 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 19-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 19-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-12-11 |
Detector _diffrn_detector.type | ADSC QUANTUM 315r |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.97912 |
| Software | |
Data collection _software.classification | SBC-Collect |
Data reduction #1 _software.classification | DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data reduction #2 _software.classification | HKL-3000 |
Data scaling #1 _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling #2 _software.classification | HKL-3000 |
Phasing #1 _software.classification | MLPHARE (Eleanor J. Dodson; ccp4@ccp4.ac.uk) |
Phasing #2 _software.classification | DM (6.1; Kevin Cowtan; kowtan@ysbl.york.ac.uk) |
Phasing #3 _software.classification | HKL-3000 |
Phasing #4 _software.classification | SHELXD |
Phasing #5 _software.classification | SOLVE |
Phasing #6 _software.classification | RESOLVE |
Phasing #7 _software.classification | CCP4 |
Model building #1 _software.classification | SHELXE |
Model building #2 _software.classification | ARP/wARP |
Model building #3 _software.classification | O |
Model building #4 _software.classification | Coot |
Refinement _software.classification | REFMAC (Garib N. Murshudov; garib@ysbl.york.ac.uk) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | I 4 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 148.306 148.306 53.792 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97912 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.830 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 4.880 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.116 | 0.090 | 0.398 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 54354 | 2813 | 2725 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 7.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 100.0 | 99.5 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.8 | 7.2 | 7.8 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3U7V |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-10-14 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 36.4 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1838 / 0.2147 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |