| 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 22-ID |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | APS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | 22-ID |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2011-11-23 |
Detector _diffrn_detector.type | MARMOSAIC 300 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.0 |
| Software | |
Data collection _software.classification | SERGUI |
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 |
Refinement _software.classification | PHENIX (1.6.1_357; Paul D. Adams; PDAdams@lbl.gov) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 62 2 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 98.371 98.371 263.131 90.0 90.0 120.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.00000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 50.000 | 2.540 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.500 | 6.780 | 2.500 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.070 | 0.041 | 0.233 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 24748 | 1330 | 768 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 11.80 | 38.79 | 6.46 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 92.0 | 85.0 | 59.3 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 11.7 | 8.9 | 8.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4DAF |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-01-12 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 48.3 - 2.501 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2356 / 0.2698 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 1TWS |