1H60
Structure of Pentaerythritol Tetranitrate Reductase in complex with progesterone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1999-07-15 |
| Detector | RIGAKU RAXIS IV IMAGE PLATE |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 56.686, 68.670, 88.664 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.000 - 1.600 |
| R-factor | 0.198 * |
| Rwork | 0.172 |
| R-free | 0.23900 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1oya |
| RMSD bond length | 0.007 * |
| RMSD bond angle | 1.400 * |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | AMoRE |
| Refinement software | CNS (1.0) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 100.000 | 1.660 |
| High resolution limit [Å] | 1.600 | 1.600 |
| Rmerge | 0.047 * | 0.172 * |
| Total number of observations | 595486 * | |
| Number of reflections | 46673 | |
| <I/σ(I)> | 20.1 | 8 |
| Completeness [%] | 98.3 | 94.2 |
| Redundancy | 2.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion, sitting drop * | 6.2 * | 22% PEG 2000, 0.1M CACODYLIC ACID, PH 6.0, 0.1M SODIUM CITRATE |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PEG3000 | 25 (%(w/v)) | |
| 2 | 1 | reservoir | trisodium citrate | 0.1 (M) | |
| 3 | 1 | reservoir | cacodylic acid | 0.1 (M) | pH6.2 |
| 4 | 1 | reservoir | isopropanol | 17 (%(v/v)) |
