5PGW
CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-[(1R,3S,5R,7S)-2-[4-(4-FLUOROPHENYL)PHENYL]-6-HYDROXYADAMANTAN-2-YL]-1-(3- HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-11-13 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 74.300, 92.800, 162.000 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 38.240 - 2.370 |
R-factor | 0.217 |
Rwork | 0.217 |
R-free | 0.23800 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4iju |
RMSD bond length | 0.009 |
RMSD bond angle | 1.100 |
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 | 2.450 |
High resolution limit [Å] | 2.370 | 2.370 |
Number of reflections | 45334 | |
<I/σ(I)> | 17.6 | 3.2 |
Completeness [%] | 97.9 | 87.4 |
Redundancy | 5.9 | 4.1 |
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 |