| 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 | ESRF BEAMLINE BM14 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | ESRF |
Beamline _diffrn_source.pdbx_synchrotron_beamline | BM14 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2006-02-23 |
Detector _diffrn_detector.type | MARMOSAIC 225 mm CCD |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 1.033 |
| Software | |
Data collection _software.classification | HKL-2000 |
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 | EPMR (2.5; Feb 2 2001; Charles R; crk@agouron.com) |
Refinement _software.classification | CNS (1.2; 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} | 59.849 85.038 134.920 90.0 90.0 90.0 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.03300 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 43.000 | 43.000 | 2.260 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.180 | 4.690 | 2.180 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.109 | 0.040 | 0.421 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 34837 | 3546 | 3419 |
<I/σ(I)> _reflns.pdbx_netI_over_sigmaI | 5.80 | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 95.0 | 90.8 | 95.2 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 3.8 | 3.8 | 3.2 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3BKL |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2007-12-07 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 27.8 - 2.180 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.2000 / 0.2400 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB entry 2IUL |