4M0X
Crystal structure of 2-chloromuconate cycloisomerase from Rhodococcus opacus 1CP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | EMBL/DESY, HAMBURG BEAMLINE X12 |
| Synchrotron site | EMBL/DESY, HAMBURG |
| Beamline | X12 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-12-16 |
| Detector | MARMOSAIC 225 mm CCD |
| Wavelength(s) | 0.979 |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 121.110, 121.110, 110.560 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 2.700 |
| R-factor | 0.1811 |
| Rwork | 0.177 |
| R-free | 0.26500 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1muc |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.703 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.3.9) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 28.706 | 29.202 | 2.740 |
| High resolution limit [Å] | 2.600 | 8.220 | 2.600 |
| Rmerge | 0.048 | 0.494 | |
| Total number of observations | 5411 | 24787 | |
| Number of reflections | 25628 | ||
| <I/σ(I)> | 9.6 | 11.9 | 1.5 |
| Completeness [%] | 99.3 | 95.5 | 99.8 |
| Redundancy | 6.7 | 6.2 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8 | 296 | 15% PEG 8000, pH 8.0, vapor diffusion, temperature 296K |
