1OHS

CRYSTAL STRUCTURE OF 5-3-KETOSTEROID ISOMERASE MUTANT Y14F/D38N FROM PSEUDOMONAS TESTOSTERONI COMPLEXED WITH ANDROSTANEDIONE

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Collection date	2001-12-15
Spacegroup name	P 1 21 1
Unit cell lengths	39.418, 95.616, 60.698
Unit cell angles	90.00, 90.88, 90.00

Refinement procedure

Resolution	30.000 - 1.700
R-factor	0.219
Rwork	0.219
R-free	0.24900
Structure solution method	DIRECT METHODS
RMSD bond length	0.007
RMSD bond angle	1.215
Data scaling software	SCALEPACK
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	1.760
High resolution limit [Å]	1.700	1.700
Rmerge	0.029	0.268
Number of reflections	49517
<I/σ(I)>	40	3.3
Completeness [%]	95.4	90.4
Redundancy	6.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		4.6		PEG 4K 20% 0.2M AMMONIUM ACETATE, 0.1M SODIUM ACETATE PH 4.6