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. |