5KVB
The crystal structure of hexachlorocyclohexane dehydrochlorinase LinA-type3 from Novosphingobium barchaimii LL02
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | AUSTRALIAN SYNCHROTRON BEAMLINE MX2 |
| Synchrotron site | Australian Synchrotron |
| Beamline | MX2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-11-07 |
| Detector | ADSC QUANTUM 210r |
| Wavelength(s) | 0.953700 |
| Spacegroup name | H 3 |
| Unit cell lengths | 50.169, 50.169, 147.968 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 37.465 - 1.450 |
| R-factor | 0.1657 |
| Rwork | 0.164 |
| R-free | 0.20040 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3a76 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.053 |
| Data reduction software | XDS |
| Data scaling software | SCALA (3.3.20) |
| Phasing software | MOLREP |
| Refinement software | PHENIX (1.9-1962) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 41.688 | 41.688 | 1.530 |
| High resolution limit [Å] | 1.450 | 4.590 | 1.450 |
| Rmerge | 0.029 | 0.335 | |
| Rmeas | 0.057 | ||
| Rpim | 0.024 | 0.013 | 0.156 |
| Total number of observations | 140021 | 4594 | 20136 |
| Number of reflections | 24639 | ||
| <I/σ(I)> | 19.6 | 47.1 | 5 |
| Completeness [%] | 100.0 | 99.9 | 100 |
| Redundancy | 5.7 | 5.9 | 5.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.05 | 293 | 20.5% PEG 1000, 10% propionate-cacodylate-bis tris propane |
