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 |
