1JCJ
OBSERVATION OF COVALENT INTERMEDIATES IN AN ENZYME MECHANISM AT ATOMIC RESOLUTION
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SSRL BEAMLINE BL9-2 |
| Synchrotron site | SSRL |
| Beamline | BL9-2 |
| Temperature [K] | 97 |
| Detector technology | CCD |
| Collection date | 2000-03-04 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 48.540, 41.990, 144.870 |
| Unit cell angles | 90.00, 98.32, 90.00 |
Refinement procedure
| Resolution | 8.000 - 1.100 |
| R-factor | 0.142 |
| R-free | 0.16800 |
| Structure solution method | FOURIER SYNTHESIS |
| Starting model (for MR) | native DERA |
| RMSD bond length | 0.014 |
| RMSD bond angle | 0.030 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Refinement software | SHELXL-97 |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.120 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.054 * | 0.505 * |
| Total number of observations | 426815 * | |
| Number of reflections | 218336 | |
| <I/σ(I)> | 16.2 | 1.6 |
| Completeness [%] | 93.2 | 78.9 |
| Redundancy | 2 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | unknown * | 5.5 | 4 * | MPEG 5000, pH 5.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | 1 | enzyme | 10-15 (mg/ml) | |
| 2 | 1 | 2 | MPEG5000 | 13-18 (%) | |
| 3 | 1 | 2 | cacodylate | 0.1 (M) | |
| 4 | 1 | 2 | glycerol | 15-20 (%) |
