| 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 RUH3R |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | IMAGE PLATE |
Collection date _diffrn_detector.pdbx_collection_date | 2006-05-22 |
Detector _diffrn_detector.type | RIGAKU RAXIS IV++ |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5418 |
| Software | |
Data collection _software.classification | CrystalClear |
Data reduction #1 _software.classification | DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data reduction #2 _software.classification | HKL-2000 |
Data scaling #1 _software.classification | SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data scaling #2 _software.classification | HKL-2000 |
Phasing _software.classification | MOLREP (A. Vagin; alexei@ysbl.york.ac.uk) |
Refinement _software.classification | CNS (Axel T. Brunger; axel.brunger@yale.edu) |
| General information | |
Spacegroup name _symmetry.space_group_name_H-M | P 21 21 2 |
Unit cell parameters _cell.length_{a,b,c} _cell.angle_{alpha,beta,gamma} | 86.258 127.532 47.339 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54180 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 50.000 | 2.910 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.810 | 2.810 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.137 | 0.465 |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 12825 | 1236 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.40 | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 96.7 | 95.0 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.4 | 3.0 |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3BPB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2007-12-18 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 2.810 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2330 / 0.2970 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 1H70 |