4IJU
Crystal structure of 11b-HSD1 double mutant (L262R, F278E) in complex with (1S,4S)-4-[8-(2-fluorophenoxy)[1,2,4]triazolo[4,3-a]pyridin-3-yl]bicyclo[2.2.1]heptan-1-ol
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2006-10-02 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 74.400, 94.200, 167.800 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 31.330 - 2.350 |
R-factor | 0.183 |
Rwork | 0.182 |
R-free | 0.21850 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 1xu7 |
RMSD bond length | 0.010 |
RMSD bond angle | 1.120 |
Data reduction software | HKL-2000 ((DENZO)) |
Data scaling software | HKL-2000 ((SCALEPACK)) |
Phasing software | AMoRE |
Refinement software | BUSTER-TNT (BUSTER 2.11.2) |
Data quality characteristics
Overall | Outer shell | |
Low resolution limit [Å] | 50.000 | 2.430 |
High resolution limit [Å] | 2.350 | 2.350 |
Rmerge | 0.052 | 0.131 |
Number of reflections | 50073 | |
<I/σ(I)> | 32.9 | 9.8 |
Completeness [%] | 99.7 | 97.4 |
Redundancy | 6.4 | 4.2 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.3 | 277 | 200 mM potassium formate, pH 7.3, 22% (W/V) PEG3350, 1.5 mM Zwittergent 3-12, vapor diffusion, hanging drop, temperature 277K |