| 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 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2007-04-04 |
Detector _diffrn_detector.type | SATURN |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.5417 |
| Software | |
Data processing _software.classification | XSCALE (Wolfgang Kabsch) |
Data reduction _software.classification | XDS |
Data scaling _software.classification | XSCALE |
Phasing _software.classification | MOLREP |
Refinement _software.classification | CNS (1.1; Axel T. Brunger; axel.brunger@yale.edu) |
| 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} | 57.1 80.2 57.3 90.0 115.9 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.54170 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 | 20.000 | 2.300 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.200 | 10.000 | 2.200 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.116 | 0.034 | 0.333 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
Total number of observations _reflns_shell.number_measured_obs | - | 2487 | 10362 |
Total number unique _reflns.number_obs _reflns_shell.number_unique_obs | 22776 | 230 | 2230 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI _reflns_shell.meanI_over_sigI_obs | 16.55 | 44.40 | 4.80 |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.8 | 86.1 | 75.6 |
Multiplicity _reflns.pdbx_redundancy | 10.1 | - | - |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3BHB |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2007-11-28 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 19.5 - 2.200 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2260 / 0.2560 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | WARNING: no starting model (for MR) given |