1IHI
Crystal Structure of Human Type III 3-alpha-Hydroxysteroid Dehydrogenase/Bile Acid Binding Protein (AKR1C2) Complexed with NADP+ and Ursodeoxycholate
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | ROTATING ANODE |
| Source details | SIEMENS |
| Temperature [K] | 100 |
| Detector technology | IMAGE PLATE |
| Collection date | 1998-11-12 |
| Detector | MARRESEARCH |
| Wavelength(s) | 1.5418 |
| Spacegroup name | H 3 2 |
| Unit cell lengths | 144.090, 144.090, 202.770 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 8.000 - 3.000 |
| R-factor | 0.223 * |
| Rwork | 0.223 |
| R-free | 0.27800 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1AFS.PDB |
| RMSD bond length | 0.009 |
| RMSD bond angle | 23.300 * |
| 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] | 50.000 | 3.180 |
| High resolution limit [Å] | 3.000 | 3.000 |
| Rmerge | 0.052 | 0.101 |
| Total number of observations | 99026 * | |
| Number of reflections | 16424 | |
| <I/σ(I)> | 20.3 | 12 |
| Completeness [%] | 98.0 | 95.9 |
| Redundancy | 6.1 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6 | 22 * | PEG 5000 MME, SODIUM CACODYLATE, AMMONIUM SULFATE, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | reservoir | PEG5000 MME | 23 (%) | |
| 2 | 1 | reservoir | sodium cacodylate | 100 (mM) | |
| 3 | 1 | reservoir | ammonium sulfate | 200 (mM) |
