5PGX

CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) COMPLEXED WITH 2-(2-BENZYL-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	2006-11-29
Detector	RIGAKU SATURN 92
Wavelength(s)	1.54
Spacegroup name	P 21 21 21
Unit cell lengths	74.600, 93.300, 168.500
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.560 - 2.500
R-factor	0.228
Rwork	0.227
R-free	0.27100
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iju
RMSD bond length	0.009
RMSD bond angle	1.080
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	2.590
High resolution limit [Å]	2.500	2.500
Number of reflections	30365
<I/σ(I)>	6.9	3.4
Completeness [%]	73.3	95.8
Redundancy	2.7	3.1

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