5PGV
CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 1-(3-HYDROXYAZETIDIN-1-YL)-2-[(2S,5R)-2-(4-FLUOROPHENYL)-5-METHOXYADAMANTAN-2-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 | 2006-12-11 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 74.400, 92.600, 162.100 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 34.520 - 2.350 |
R-factor | 0.188 |
Rwork | 0.187 |
R-free | 0.22200 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4iju |
RMSD bond length | 0.009 |
RMSD bond angle | 1.060 |
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 | 2.430 |
High resolution limit [Å] | 2.350 | 2.350 |
Number of reflections | 47095 | |
<I/σ(I)> | 38.7 | 13.9 |
Completeness [%] | 98.9 | 94 |
Redundancy | 5.7 | 3.6 |
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 |