4IXT
Structure of a 37-fold mutant of halohydrin dehalogenase (HheC) bound to ethyl (R)-4-cyano-3-hydroxybutyrate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-07-20 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.9395 |
| Spacegroup name | P 43 21 2 |
| Unit cell lengths | 104.682, 104.682, 121.191 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 52.340 - 2.490 |
| R-factor | 0.20192 |
| Rwork | 0.199 |
| R-free | 0.24895 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1pwz |
| RMSD bond length | 0.010 |
| RMSD bond angle | 1.115 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Phasing software | PHASES |
| Refinement software | REFMAC (5.5.0070) |
Data quality characteristics
| Overall | |
| Low resolution limit [Å] | 73.360 |
| High resolution limit [Å] | 2.470 |
| Rmerge | 0.091 |
| Number of reflections | 27496 |
| <I/σ(I)> | 14.3 |
| Completeness [%] | 100.0 |
| Redundancy | 5.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 12.5% (w/v) PEG 8000,0.2 M Magnesium Chloride, 0.1 M Tris-Cl pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K |
