3HFK
Crystal structure of 4-methylmuconolactone methylisomerase (H52A) in complex with 4-methylmuconolactone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-4 |
| Synchrotron site | ESRF |
| Beamline | ID14-4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-04-21 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 0.97900 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 82.170, 84.360, 150.470 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 40.620 - 1.900 |
| R-factor | 0.18698 |
| Rwork | 0.185 |
| R-free | 0.23131 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3hds |
| RMSD bond length | 0.017 |
| RMSD bond angle | 1.579 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Refinement software | REFMAC (refmac_5.5.0071) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 75.240 | 2.000 |
| High resolution limit [Å] | 1.900 | 1.900 |
| Rmerge | 0.113 | 0.564 |
| Number of reflections | 41197 | |
| <I/σ(I)> | 14.71 | 3.5 |
| Completeness [%] | 99.4 | 99 |
| Redundancy | 7.23 | 7.15 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | hanging drop | 5 | 292 | 25% PEG 1500, 0.1M MMT, hanging drop, temperature 292K |
