2YIM
The enolisation chemistry of a thioester-dependent racemase: the 1.4 A crystal structure of a complex with a planar reaction intermediate analogue
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE ID14-2 |
| Synchrotron site | ESRF |
| Beamline | ID14-2 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2008-11-13 |
| Detector | ADSC QUANTUM 4 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 181.590, 80.170, 118.880 |
| Unit cell angles | 90.00, 91.41, 90.00 |
Refinement procedure
| Resolution | 118.840 - 1.410 |
| R-factor | 0.18707 |
| Rwork | 0.186 |
| R-free | 0.20460 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2gce |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.065 |
| Data reduction software | MOSFLM |
| Data scaling software | SCALA |
| Refinement software | REFMAC (5.5.0109) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 21.300 | 1.490 |
| High resolution limit [Å] | 1.410 | 1.410 |
| Rmerge | 0.060 | 0.480 |
| Number of reflections | 322760 | |
| <I/σ(I)> | 11.9 | 2.4 |
| Completeness [%] | 98.7 | 96.9 |
| Redundancy | 3.6 | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | 7 | 1.52 M AMMONIUM PHOSPHATE PH 7.0, 10 MM BACL2. |
