3TN7
Crystal structure of short-chain alcohol dehydrogenase from hyperthermophilic archaeon Thermococcus sibiricus complexed with 5-hydroxy-NADP
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | KURCHATOV SNC BEAMLINE K4.4 |
| Synchrotron site | KURCHATOV SNC |
| Beamline | K4.4 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2010-10-27 |
| Detector | MAR CCD 165 mm |
| Wavelength(s) | 0.985 |
| Spacegroup name | C 1 2 1 |
| Unit cell lengths | 146.180, 55.500, 82.770 |
| Unit cell angles | 90.00, 124.53, 90.00 |
Refinement procedure
| Resolution | 26.900 - 1.680 |
| R-factor | 0.1476 |
| Rwork | 0.146 |
| R-free | 0.18080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3l77 |
| RMSD bond length | 0.017 |
| RMSD bond angle | 2.010 |
| Data reduction software | XDS |
| Data scaling software | XSCALE |
| Phasing software | MOLREP |
| Refinement software | REFMAC |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 30.000 | 30.000 | 1.790 |
| High resolution limit [Å] | 1.680 | 8.000 | 1.680 |
| Rmerge | 0.063 | 0.018 | 0.430 |
| Number of reflections | 47643 | 372 | 8001 |
| <I/σ(I)> | 18.35 | 72.35 | 3.6 |
| Completeness [%] | 76.0 | 60.1 | 74.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8 | 298 | 0.1M Tris-HCl, 0.3M NaCl, PEG 3350 25%, pH 8.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
