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 |