| Experiment | |
|---|---|
Method _exptl.method | X-RAY DIFFRACTION |
Experimental protocol _diffrn_radiation.pdbx_diffrn_protocol | SINGLE WAVELENGTH |
Source type _diffrn_source.source | ROTATING ANODE |
Source details _diffrn_source.type | Cu FINE FOCUS |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-09-01 |
Detector _diffrn_detector.type | Nonius Kappa CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.54 |
| Software | |
Data collection _software.classification | HKL-2000 |
Data reduction _software.classification | DENZO |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Refinement _software.classification | CNS (1.3; 1998; Axel T. Brunger; axel.brunger@yale.edu) |
| 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} | 58.499 156.198 164.586 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54000 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 19.900 | 20.000 | 2.490 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.400 | 5.140 | 2.400 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.047 | 0.039 | 0.248 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 57735 | 6317 | 5107 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 21.00 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.5 | 99.9 | 86.7 |
| Multiplicity | - | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 4DP3 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2012-02-13 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.9 - 2.400 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2050 / 0.2390 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | PDB ENTRY 1J3K |