3OV4

Crystal Structure of Ketosteroid Isomerase P39GV40GS42G from Pseudomonas Testosteroni (tKSI) bound to Equilenin

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2010-03-24
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	64.360, 64.360, 505.583
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	37.450 - 1.830
R-factor	0.1894
Rwork	0.187
R-free	0.22760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cho
RMSD bond length	0.022
RMSD bond angle	1.857
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	37.450	38.891	1.870
High resolution limit [Å]	1.825	8.160	1.830
Rmerge		0.021	0.383
Total number of observations		15133	8345
Number of reflections	56752
<I/σ(I)>	25.8	28.4	2
Completeness [%]	98.7	99	87.2
Redundancy	13.1	17.8	2.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	10mg/ml protein, 1.8 M ammonium sulfate, 40mM potassium phosphate , 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	10mg/ml protein, 1.8 M ammonium sulfate, 40mM potassium phosphate , 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K