1GVQ
STRUCTURE OF PENTAERYTHRITOL TETRANITRATE REDUCTASE AND COMPLEXED WITH 2-CYCLOHEXENONE
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ESRF BEAMLINE BM14 |
| Synchrotron site | ESRF |
| Beamline | BM14 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-03-21 |
| Detector | ADSC CCD |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.646, 68.441, 89.409 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 50.000 - 2.000 |
| R-factor | 0.208 |
| Rwork | 0.208 |
| R-free | 0.26500 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1h50 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 23.300 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | CNS |
| Refinement software | CNS (0.5) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 2.130 |
| High resolution limit [Å] | 2.000 | 2.000 |
| Rmerge | 0.041 | |
| Total number of observations | 79611 * | |
| Number of reflections | 22658 * | |
| <I/σ(I)> | 28.5 | |
| Completeness [%] | 94.4 * | 79 |
| Redundancy | 3.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, sitting drop * | 6.2 | Barna, T.M., (2001) J. Mol. Biol., 310, 433. * |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PEG3000 | 25 (%(w/v)) | |
| 2 | 1 | reservoir | cacodylic acid | 0.1 (M) | pH6.2 |
| 3 | 1 | reservoir | isopropanol | 17 (%(v/v)) | |
| 4 | 1 | reservoir | 0.1 (M) | ||
| 5 | 1 | reservoir | sodium acetate | 0.1 (M) | |
| 6 | 1 | reservoir | sodium thiocyanate | 0.05 (M) |
