4DBU

Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3-((4 -(trifluoromethyl)phenyl)amino)benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2010-11-22
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	47.268, 49.136, 84.725
Unit cell angles	71.90, 81.58, 70.26

Refinement procedure

Resolution	44.505 - 2.528
R-factor	0.231
Rwork	0.228
R-free	0.29390
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s2a
RMSD bond length	0.003
RMSD bond angle	0.631
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.620
High resolution limit [Å]	2.528	5.450	2.528
Rmerge	0.093	0.051	0.315
Number of reflections	22331
<I/σ(I)>	6.7
Completeness [%]	98.6	99.4	97.9
Redundancy	2.2	2.2	2.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	15% PEG8000, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K