3BUV

Crystal structure of human Delta(4)-3-ketosteroid 5-beta-reductase in complex with NADP and HEPES. Resolution: 1.35 A.

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	2007-07-22
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	P 21 21 21
Unit cell lengths	49.711, 109.798, 128.023
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.690 - 1.350
R-factor	0.218
Rwork	0.218
R-free	0.23200
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3bur
RMSD bond length	0.005
RMSD bond angle	1.200
Data reduction software	HKL-2000
Data scaling software	SCALEPACK
Phasing software	CNS (1.2)
Refinement software	CNS (1.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.400
High resolution limit [Å]	1.350	1.350
Rmerge	0.094	0.411
Number of reflections	147700
<I/σ(I)>	22.6	1.9
Completeness [%]	95.7	89.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	277	10-20% wt/vol Peg 4000; 10% isopropanol; 100mM Hepes pH 7.5; 2.0 mM NADP, VAPOR DIFFUSION, HANGING DROP, temperature 277K