| 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 | NSLS BEAMLINE X12C |
Synchrotron site _diffrn_source.pdbx_synchrotron_site | NSLS |
Beamline _diffrn_source.pdbx_synchrotron_beamline | X12C |
Temperature [K] _diffrn.ambient_temp | 100.0 |
Detector technology _diffrn_detector.detector | CCD |
Collection date _diffrn_detector.pdbx_collection_date | 2003-02-01 |
Detector _diffrn_detector.type | ADSC QUANTUM 210 |
| Software | |
Data reduction _software.classification | HKL-2000 |
Data scaling _software.classification | SCALEPACK |
Phasing _software.classification | MOLREP (A. Vagin; alexei@ysbl.york.ac.uk) |
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} | 45.65 65.77 45.62 90.00 91.62 90.00 |
Wavelength _diffrn_radiation_wavelength.wavelength | 1.10000 Å |
| Data quality metrics | Overall | OuterShell |
|---|---|---|
Low resolution limit [Å] _reflns.d_resolution_low _reflns_shell.d_res_low | 30.000 | 2.380 |
High resolution limit [Å] _reflns.d_resolution_high _reflns_shell.d_res_high | 2.300 | 2.300 |
Rmerge _reflns.pdbx_Rmerge_I_obs | 0.051 | - |
| Rmeas | - | - |
| Rpim | - | - |
| Total number of observations | - | - |
Total number unique _reflns.number_obs | 10149 | - |
| <I/σ(I)> | - | - |
Completeness [%] _reflns.percent_possible_obs _reflns_shell.percent_possible_all | 84.9 | 90.9 |
Multiplicity _reflns.pdbx_redundancy | 3.5 | - |
| CC(1/2) | - | - |
| Refinement | |
|---|---|
PDB entry ID _entry.id | 2FJ2 |
Deposition date _pdbx_database_status.recvd_initial_deposition_date | 2005-12-30 |
Resolution _refine.ls_d_res_low _refine.ls_d_res_high | 10.0 - 2.300 Å |
R _refine.ls_R_factor_obs | 0.2480 WARNING: no Rwork given |
Rfree _refine.ls_R_factor_R_free | 0.3010 |
Structure solution method _refine.pdbx_method_to_determine_struct | MOLECULAR REPLACEMENT |
Starting model (for MR) _refine.pdbx_starting_model | PDB ENTRY 1CM9 |