| 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 | ALS BEAMLINE 12.3.1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ALS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 12.3.1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-02-10 |
Detector _diffrn_detector.type | ADSC QUANTUM 315 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.1109 |
| 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 | REFMAC |
Refinement _software.classification | PHENIX (1.7.1_743; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 21 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 51.026 62.964 69.078 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.11090 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 46.534 | 50.000 | 1.210 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.190 | 3.230 | 1.190 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.044 | 0.031 | 0.432 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 66845 | 3311 | 1991 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 19.90 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.7 | 85.5 | 55.5 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.4 | 6.9 | 4.1 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3ST0 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2011-07-08 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 46.5 - 1.190 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1405 / 0.1660 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | PDB ENTRY 2SVC |