1OHO

CRYSTAL STRUCTURE OF KETOSTEROID ISOMERASE Y16F/D40N mutant COMPLEXED WITH EQUILENIN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	1999-11-15
Detector	RIGAKU RAXIS IV
Spacegroup name	C 2 2 21
Unit cell lengths	36.122, 96.277, 74.262
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.900
R-factor	0.196
Rwork	0.196
R-free	0.22600
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	1.150
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	10.000	1.970
High resolution limit [Å]	1.900	1.900
Rmerge	0.057	0.200
Number of reflections	10600
<I/σ(I)>	29	5.2
Completeness [%]	96.5	92.2
Redundancy	7.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6.8		pH 6.80