3NIW
Crystal structure of a haloacid dehalogenase-like hydrolase from Bacteroides thetaiotaomicron
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-04-09 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97890 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 43.773, 72.716, 82.400 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.900 |
| R-factor | 0.1783 |
| Rwork | 0.177 |
| R-free | 0.20600 |
| Structure solution method | SAD |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.446 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | SHELXCD |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.930 |
| High resolution limit [Å] | 1.900 | 5.150 | 1.900 |
| Rmerge | 0.085 | 0.064 | 0.353 |
| Number of reflections | 21300 | ||
| <I/σ(I)> | 13.3 | ||
| Completeness [%] | 99.8 | 99.5 | 100 |
| Redundancy | 14.1 | 12.3 | 14.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 4.6 | 294 | 100mM sodium acetate pH 4.6, 30% PEG 4K, 200mM ammonium acetate, vapor diffusion, temperature 294K |
