| 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 | CHESS BEAMLINE F1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CHESS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | F1 |
Temperature [K] _diffrn.ambient_temp | 100.0 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2010-07-13 |
Detector _diffrn_detector.type | ADSC QUANTUM 270 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9177 |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
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 #1 _software.classification | SHELX (George M. Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Phasing #2 _software.classification | SHELXD |
Refinement _software.classification | PHENIX (1.6.1_357; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | H 3 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 110.856 110.856 55.734 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.91770 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 1.860 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.800 | 3.880 | 1.800 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.054 | 0.034 | 0.371 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 23624 | 2291 | 2360 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 23.60 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 99.6 | 96.8 | 100.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.9 | 4.0 | 3.7 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3PKW |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-11-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 24.1 - 1.800 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1892 / 0.2227 |
Structure solution method _refine.pdbx_method_to_determine_struct | SAD |