1J96
Human 3alpha-HSD type 3 in Ternary Complex with NADP and Testosterone
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X8C |
| Synchrotron site | NSLS |
| Beamline | X8C |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2000-10-13 |
| Detector | ADSC QUANTUM 4 |
| Wavelength(s) | 0.9511 |
| Spacegroup name | P 1 21 1 |
| Unit cell lengths | 55.072, 87.148, 76.877 |
| Unit cell angles | 90.00, 107.36, 90.00 |
Refinement procedure
| Resolution | 10.000 - 1.250 |
| R-factor | 0.181 * |
| Rwork | 0.181 |
| R-free | 0.19900 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1afs |
| RMSD bond length | 0.008 |
| RMSD bond angle | 1.800 |
| Data reduction software | DENZO |
| Data scaling software | SCALEPACK |
| Phasing software | EPMR |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 10.000 | 1.290 |
| High resolution limit [Å] | 1.250 | 1.250 |
| Rmerge | 0.051 | 0.172 |
| Total number of observations | 682343 * | |
| Number of reflections | 180714 * | 17523 * |
| <I/σ(I)> | 15.3 | 1.97 |
| Completeness [%] | 96.5 | 93.9 |
| Redundancy | 3.8 * | 6.7 * |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | Vapor diffusion * | 5.6 | 298 | PEG 4000, sodium citrate, ammonium acetate, MPD, DTT, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystallization Reagents in Literatures
| ID | crystal ID | solution | reagent name | concentration (unit) | details |
| 1 | 1 | drop | protein | 15 (mg/ml) | |
| 2 | 1 | reservoir | ammonium acetate | 0.26 (M) | |
| 3 | 1 | reservoir | PEG4000 | 27 (%(w/v)) | |
| 4 | 1 | reservoir | MPD | 2.5 (%) | |
| 5 | 1 | reservoir | beta-octylglucoside | 0.06 (%) | |
| 6 | 1 | reservoir | sodium citrate | 0.1 (M) | pH5.6 |
