2IPG

Crystal structure of 17alpha-hydroxysteroid dehydrogenase mutant K31A in complex with NADP+ and epi-testosterone

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-08-06
Detector	RIGAKU RAXIS IIC
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	74.030, 53.340, 85.120
Unit cell angles	90.00, 93.46, 90.00

Refinement procedure

Resolution	19.550 - 1.900
R-factor	0.182
Rwork	0.182
R-free	0.21400
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ipf
RMSD bond length	0.006
RMSD bond angle	1.200
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	19.560	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.117	0.191
Number of reflections	43065
<I/σ(I)>	7.12	4.93
Completeness [%]	94.7	92.1
Redundancy	3.9	4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.4	277	PEG-4000 24%, 0.1M MES, O.1M Li2SO4, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K
1	VAPOR DIFFUSION, HANGING DROP	6.4	277	PEG-4000 24%, 0.1M MES, O.1M Li2SO4, pH 6.4, VAPOR DIFFUSION, HANGING DROP, temperature 277K