3UZZ

Crystal structure of 5beta-reductase (AKR1D1) E120H mutant in complex with NADP+ and delta4-androstenedione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2010-06-11
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	50.046, 110.088, 129.619
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	32.704 - 1.820
R-factor	0.1937
Rwork	0.191
R-free	0.24590
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3uzw
RMSD bond length	0.006
RMSD bond angle	1.059
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.890
High resolution limit [Å]	1.820	3.920	1.820
Rmerge	0.069	0.028	0.461
Number of reflections	58850
<I/σ(I)>	10.1
Completeness [%]	90.7	93.2	96.9
Redundancy	4.8	4.8	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	0.1 M Tris-HCl, 14-20% polyethylene glycol 4000, 10% isopropanol, pH 7.5, vapor diffusion, hanging drop, temperature 277K