4J1S
Crystal structure of a ketoreductase domain from the bacillaene assembly line
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | ALS BEAMLINE 5.0.2 |
Synchrotron site | ALS |
Beamline | 5.0.2 |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2012-06-25 |
Detector | ADSC QUANTUM 315r |
Wavelength(s) | 0.979468 |
Spacegroup name | P 61 |
Unit cell lengths | 59.551, 59.551, 221.084 |
Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
Resolution | 51.570 - 3.010 |
R-factor | 0.23664 |
Rwork | 0.235 |
R-free | 0.26373 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4j1q |
RMSD bond length | 0.012 |
RMSD bond angle | 0.845 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | PHASES |
Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 51.570 | 3.050 |
High resolution limit [Å] | 3.000 | 3.000 |
Rmerge | 0.134 | 0.502 |
Number of reflections | 8859 | |
<I/σ(I)> | 18.4 | 4.6 |
Completeness [%] | 99.9 | 100 |
Redundancy | 9.5 | 9.6 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.1 M Tris, 25% PEG 1000, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |