4K1V

Crystal structure of delta5-3-ketosteroid isomerase containing Y16F and Y57F mutations

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PAL/PLS BEAMLINE 6B
Synchrotron site	PAL/PLS
Beamline	6B
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-15
Detector	ADSC QUANTUM 210
Wavelength(s)	1.1271
Spacegroup name	C 2 2 21
Unit cell lengths	35.347, 94.723, 73.886
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
Rwork	0.200
R-free	0.20700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1opy
RMSD bond length	1.220
RMSD bond angle	1.810
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	MOLREP
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.800
High resolution limit [Å]	1.800	1.800
Number of reflections	10879
<I/σ(I)>		12.4
Completeness [%]	56.0	82
Redundancy		3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.6	293	SODIUM ACETATE, AMMONIUM ACETATE, pH 4.60, VAPOR DIFFUSION, HANGING DROP, temperature 293K