5PGZ
CRYSTAL STRUCTURE OF MURINE 11BETA- HYDROXYSTEROIDDEHYDROGENASE COMPLEXED WITH 2-[(5R,7S)-6-HYDROXY-2-PHENYLADAMANTAN-2-YL]-1-(3-HYDROXYAZETIDIN-1-YL)ETHAN-1-ONE (BMS-816336)
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | ROTATING ANODE |
Source details | RIGAKU FR-E SUPERBRIGHT |
Temperature [K] | 100 |
Detector technology | CCD |
Collection date | 2007-04-17 |
Detector | RIGAKU SATURN 92 |
Wavelength(s) | 1.54 |
Spacegroup name | P 41 2 2 |
Unit cell lengths | 96.600, 96.600, 217.400 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 28.980 - 2.900 |
R-factor | 0.224 |
Rwork | 0.222 |
R-free | 0.25500 |
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 | 3.000 |
High resolution limit [Å] | 2.900 | 2.900 |
Number of reflections | 19695 | |
<I/σ(I)> | 14.6 | 3.7 |
Completeness [%] | 83.0 | 78.2 |
Redundancy | 6.1 | 6.8 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 100 MM HEPES, 1.8 M Li2SO4 |