4FPI
Crystal Structure of 5-chloromuconolactone isomerase 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 1 21 1 |
| Unit cell lengths | 122.187, 79.657, 125.907 |
| Unit cell angles | 90.00, 105.54, 90.00 |
Refinement procedure
| Resolution | 30.000 - 2.200 |
| R-factor | 0.2317 |
| Rwork | 0.228 |
| R-free | 0.30080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.613 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA (3.2.21) |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 121.302 | 66.519 | 2.210 |
| High resolution limit [Å] | 2.100 | 6.640 | 2.100 |
| Rmerge | 0.085 | 0.032 | 0.561 |
| Total number of observations | 14429 | 61208 | |
| Number of reflections | 133960 | ||
| <I/σ(I)> | 11.7 | 15.2 | 1.4 |
| Completeness [%] | 98.4 | 97.5 | 94.2 |
| Redundancy | 3.3 | 3.3 | 3.3 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 8.5 | 298 | PEG8000, pH 8.5, vapor diffusion, temperature 298K |
