3HF5
Crystal structure of 4-methylmuconolactone methylisomerase in complex with 3-methylmuconolactone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID23-1 |
| Synchrotron site | ESRF |
| Beamline | ID23-1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-09-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.10505 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 81.760, 84.000, 150.050 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.880 - 1.400 |
| R-factor | 0.17895 |
| Rwork | 0.177 |
| R-free | 0.20760 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hds |
| RMSD bond length | 0.019 |
| RMSD bond angle | 1.895 |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC (refmac_5.5.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 42.000 | 1.500 |
| High resolution limit [Å] | 1.400 | 1.400 |
| Rmerge | 0.089 | 0.682 |
| Number of reflections | 101311 | |
| <I/σ(I)> | 15.87 | 3.5 |
| Completeness [%] | 99.8 | 99.5 |
| Redundancy | 9.9 | 9.9 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop | 5 | 292 | 25% PEG 1500, 0.1M MMT, hanging drop, temperature 292K |
