| 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 | PHOTON FACTORY BEAMLINE BL-6A |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | Photon Factory |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BL-6A |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2004-06-25 |
Detector _diffrn_detector.type | ADSC QUANTUM 4 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.978 |
| Software | |
Data collection _software.classification | CrystalClear |
Data reduction #1 _software.classification | CrystalClear |
Data reduction #2 _software.classification | HKL-2000 |
Data scaling _software.classification | CrystalClear |
Phasing _software.classification | X-PLOR |
Model building _software.classification | X-PLOR |
Refinement _software.classification | SHELXL-97 |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 1 21 1 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 26.082 26.532 79.843 90.00 89.97 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97800 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 26.530 | 1.310 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.260 | 1.260 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.091 | 0.331 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 26765 | 2793 |
<I/σ(I)> _reflns_shell.meanI_over_sigI_obs | - | 1.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 89.3 | 93.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 6.9 | 7.4 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2D3F |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2005-09-27 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 8.0 - 1.260 Å |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB 2CUO |