| 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 | RIGAKU MICROMAX-007 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2005-06-22 |
Detector _diffrn_detector.type | MAR CCD 130 mm |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | MAR345dtb |
Data reduction _software.classification | DENZO (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; hkl@hkl-xray.com) |
Phasing _software.classification | X-PLOR |
Refinement #1 _software.classification | CNS (Axel T. Brunger; axel.brunger@yale.edu) |
Refinement #2 _software.classification | X-PLOR |
| 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} | 46.523 79.902 89.318 90.000 90.223 90.000 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 | 20.000 | 2.690 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.600 | 5.570 | 2.600 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.120 | 0.061 | 0.381 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 18410 | 2064 | 1623 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 6.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 90.0 | 98.6 | 80.9 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 2.6 | 3.1 | 2.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3PDC |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2010-10-22 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 2.600 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2790 / 0.3330 |
Structure solution method _refine.pdbx_method_to_determine_struct | FOURIER SYNTHESIS |
Starting model _refine.pdbx_starting_model | PDB entry 1S80 |