1MRQ
Crystal structure of human 20alpha-HSD in ternary complex with NADP and 20alpha-hydroxy-progesterone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | RIGAKU RU200 |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 2002-02-16 |
| Detector | RIGAKU RAXIS |
| Wavelength(s) | 1.5418 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 39.650, 83.540, 100.680 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 20.000 - 1.590 |
| Rwork | 0.173 |
| R-free | 0.19400 * |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1j96 |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.258 * |
| Data reduction software | XDS |
| Data scaling software | XDS |
| Phasing software | AMoRE |
| Refinement software | REFMAC (5.1.07) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 20.000 | 1.620 |
| High resolution limit [Å] | 1.590 | 1.590 |
| Rmerge | 0.056 | 0.172 |
| Total number of observations | 295545 * | |
| Number of reflections | 44183 * | 1482 * |
| <I/σ(I)> | 23.8 | 6.1 |
| Completeness [%] | 95.9 * | 60.6 |
| Redundancy | 6.7 | 2.4 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 4 * | PEG 4000, HEPES, ammonium sulfate, calcium chloride, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 14 (mg/ml) | |
| 2 | 1 | reservoir | 10 (mM) | ||
| 3 | 1 | reservoir | EDTA | 1 (mM) | |
| 4 | 1 | reservoir | beta-mercaptoethanol | 1 (mM) |
