3UZW

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

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	2009-10-15
Detector	ADSC QUANTUM 315
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	50.134, 110.127, 129.394
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.288 - 1.892
R-factor	0.17
Rwork	0.168
R-free	0.21060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3bv7
RMSD bond length	0.006
RMSD bond angle	1.044
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	1.970
High resolution limit [Å]	1.892	4.090	1.900
Rmerge	0.099	0.041	0.434
Number of reflections	57071
<I/σ(I)>	9.5
Completeness [%]	98.9	99.6	94.3
Redundancy	5	4.9	4.7

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