5QIJ
CRYSTAL STRUCTURE OF MURINE 11B- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-(3-(1-(4- CHLOROPHENYL)CYCLOPROPYL)-[1,2,4]TRIAZOLO[4,3-A]PYRIDIN-8- YL)PROPAN-2-OL
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-11-10 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 96.300, 96.300, 198.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 36.110 - 2.650 |
R-factor | 0.212 |
Rwork | 0.211 |
R-free | 0.23500 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1y5m |
RMSD bond length | 0.009 |
RMSD bond angle | 1.140 |
Data reduction software | HKL-2000 |
Data scaling software | HKL-2000 |
Phasing software | AMoRE |
Refinement software | BUSTER (2.11.7) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.740 |
High resolution limit [Å] | 2.650 | 2.650 |
Rmerge | 0.076 | 0.522 |
Number of reflections | 26323 | |
<I/σ(I)> | 36.3 | 5.4 |
Completeness [%] | 93.7 | 65.6 |
Redundancy | 13.6 | 13.3 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 277 | 200 mM potassium formate, pH 7.3, 22% (W/V) PEG3350, 1.5 mM Zwittergent 3-12 |