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