3MQT
Crystal structure of a mandelate racemase/muconate lactonizing enzyme from Shewanella pealeana
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X29A |
| Synchrotron site | NSLS |
| Beamline | X29A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-01-01 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.9791 |
| Spacegroup name | P 1 |
| Unit cell lengths | 111.164, 146.142, 158.710 |
| Unit cell angles | 98.47, 96.80, 105.04 |
Refinement procedure
| Resolution | 49.330 - 2.100 |
| R-factor | 0.18554 |
| Rwork | 0.185 |
| R-free | 0.21318 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3mkc |
| RMSD bond length | 0.012 |
| RMSD bond angle | 1.304 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.180 |
| High resolution limit [Å] | 2.100 | 2.100 |
| Rmerge | 0.120 | 0.620 |
| Number of reflections | 484982 | |
| <I/σ(I)> | 6.7 | 2 |
| Completeness [%] | 89.0 | 46 |
| Redundancy | 5.1 | 3.6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 298 | 0.1M MgCl2, 0.1M Tris, pH 8.5, 30% PEG 4K, Dioxane, VAPOR DIFFUSION, SITTING DROP, temperature 298K |
