4ZU3
Halohydrin hydrogen-halide-lyases, HheB
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PHOTON FACTORY BEAMLINE BL-5A |
| Synchrotron site | Photon Factory |
| Beamline | BL-5A |
| Temperature [K] | 95 |
| Detector technology | CCD |
| Collection date | 2006-05-30 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 122.910, 215.640, 104.721 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.013 - 2.200 |
| R-factor | 0.165 |
| Rwork | 0.163 |
| R-free | 0.20800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 4zd6 |
| RMSD bond length | 0.004 |
| RMSD bond angle | 0.667 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | PHENIX ((1.10-2152-000)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.280 |
| High resolution limit [Å] | 2.200 | 2.200 |
| Rmerge | 0.089 | 0.278 |
| Number of reflections | 71131 | |
| <I/σ(I)> | 33.6 | 8.7 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 7.2 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 5.3 | 293 | PEG 4000, magnesium chloride, calcium chloride, MES [2-(N-morpholino) ethanesulfonic acid] buffer |
