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