3CAV

Crystal structure of 5beta-reductase (AKR1D1) in complex with NADP+ and 5beta-pregnan-3,20-dione

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2007-07-10
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	50.650, 111.270, 130.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.720 - 1.900
Rwork	0.207
R-free	0.23600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.720	1.950
High resolution limit [Å]	1.900	1.900
Rmerge	0.071	0.291
Number of reflections	55806	4389
<I/σ(I)>	23.24	5.8
Completeness [%]	94.3	99.6
Redundancy	4.5	4.34

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	277	PEG-4000 20%, 0.1M NaCaco, 0.2M NaCitrate, 0.5M (NH4)2SO4, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K