4DIF
Structure of A1-type ketoreductase
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 | 2011-09-10 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.2130 |
| Spacegroup name | P 1 |
| Unit cell lengths | 61.546, 63.716, 71.983 |
| Unit cell angles | 72.92, 67.22, 89.74 |
Refinement procedure
| Resolution | 50.000 - 1.521 |
| R-factor | 0.19967 |
| Rwork | 0.198 |
| R-free | 0.22390 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mjs |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.023 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.6.0117) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.550 |
| High resolution limit [Å] | 1.520 | 1.520 |
| Rmerge | 0.064 | 0.124 |
| Number of reflections | 127786 | |
| <I/σ(I)> | 14.9 | 8.2 |
| Completeness [%] | 87.1 | 83.3 |
| Redundancy | 1.9 | 1.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.75 | 295 | 3.1 M ammonium sulfate, 200 mM NaCl, 100 mM sodium cacodylate, pH 6.75, VAPOR DIFFUSION, SITTING DROP, temperature 295K |
