| 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 | CHESS BEAMLINE A1 |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | CHESS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | A1 |
Temperature [K] _diffrn.ambient_temp | 100 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2008-04-19 |
Detector _diffrn_detector.type | ADSC QUANTUM 210 |
Wavelength(s) [Å] _diffrn_source.pdbx_wavelength_list | 0.9772 |
| Software | |
Data collection _software.classification | ADSC (Quantum) |
Data reduction _software.classification | DENZO (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Data scaling _software.classification | SCALEPACK (Zbyszek Otwinowski; zbyszek@mix.swmed.edu) |
Refinement #1 _software.classification | SHELX (George Sheldrick; gsheldr@shelx.uni-ac.gwdg.de) |
Refinement #2 _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} | 42.215 41.514 72.346 90.00 104.15 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 0.97720 Å |
| Data quality metrics | Overall | InnerShell | OuterShell |
|---|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 20.000 | 20.000 | 1.120 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 1.100 | 2.980 | 1.100 |
Rmerge _reflns.pdbx_Rmerge_I_obs _reflns_shell.Rmerge_I_obs | 0.080 | 0.055 | 0.506 |
| Rmeas | - | - | - |
| Rpim | - | - | - |
| Total number of observations | - | - | - |
Total number unique _reflns.number_obs _reflns_shell.number_unique_all | 91517 | 4325 | 4410 |
| <I/σ(I)> | - | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 93.1 | 85.2 | 89.7 |
Multiplicity _reflns.pdbx_redundancy _reflns_shell.pdbx_redundancy | 7.0 | 6.3 | 5.8 |
| CC(1/2) | - | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 3D93 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2008-05-26 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 20.0 - 1.100 Å |
Rwork/Rfree _refine.ls_R_factor_R_work _refine.ls_R_factor_R_free | 0.1040 / 0.1390 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | 2CBA |