5PGY

CRYSTAL STRUCTURE OF 11BETA-HSD1 DOUBLE MUTANT (L262R, F278E) 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	SYNCHROTRON
Source details	APS BEAMLINE 17-BM
Synchrotron site	APS
Beamline	17-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2007-10-18
Detector	MAR CCD 165 mm
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	74.500, 92.300, 162.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.540 - 2.070
R-factor	0.187
Rwork	0.186
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4iju
RMSD bond length	0.009
RMSD bond angle	1.040
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	2.140
High resolution limit [Å]	2.070	2.070
Number of reflections	54263
<I/σ(I)>	27.2	4.1
Completeness [%]	78.4	48.5
Redundancy	4.9	2.5

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