4DBS

Crystal structure of human 17beta-hydroxysteroid dehydrogenase type 5 (AKR1C3) in complex with NADP+ and 3'-[(4-nitronaphthalen-1-yl)amino]benzoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X25
Synchrotron site	NSLS
Beamline	X25
Temperature [K]	100
Detector technology	PIXEL
Collection date	2011-03-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9795
Spacegroup name	P 1
Unit cell lengths	47.165, 48.999, 83.560
Unit cell angles	74.42, 87.37, 70.18

Refinement procedure

Resolution	40.195 - 1.852
R-factor	0.1831
Rwork	0.181
R-free	0.22240
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1s2a
RMSD bond length	0.005
RMSD bond angle	0.976
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	1.920
High resolution limit [Å]	1.850	3.990	1.850
Rmerge	0.084	0.050	0.384
Number of reflections	56673
<I/σ(I)>	7.9
Completeness [%]	98.6	99.9	90.3
Redundancy	3.6	3.9	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	15% PEG8000, 0.14 M sodium chloride, 0.1 M MES, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K