3MHE

Crystal Structure of Ketosteroid Isomerase P39A from Pseudomonas Testosteroni (tKSI)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-1
Synchrotron site	SSRL
Beamline	BL9-1
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-16
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	40.763, 66.026, 86.924
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.730 - 1.722
R-factor	0.189
Rwork	0.187
R-free	0.23300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cho
RMSD bond length	0.027
RMSD bond angle	2.250
Data reduction software	XDS
Data scaling software	SCALA (3.3.15)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.732	1.810
High resolution limit [Å]	1.722	1.722
Number of reflections	25533
<I/σ(I)>	37.3	4.4
Completeness [%]	99.7	100
Redundancy	13.6	10.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	2.0 M ammonium sulfate, 5% propanol, 20 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K, VAPOR DIFFUSION, SITTING DROP
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	2.0 M ammonium sulfate, 5% propanol, 20 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K, VAPOR DIFFUSION, SITTING DROP