3UZX

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

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	2009-11-05
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0750
Spacegroup name	P 21 21 21
Unit cell lengths	50.030, 109.712, 129.337
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.571 - 1.637
R-factor	0.1854
Rwork	0.184
R-free	0.21890
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3uzw
RMSD bond length	0.004
RMSD bond angle	1.008
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	1.700
High resolution limit [Å]	1.637	3.530	1.640
Rmerge	0.055	0.028	0.233
Number of reflections	86051
<I/σ(I)>	15.4
Completeness [%]	97.4	93.5	96.4
Redundancy	4	4	3.9

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