3NM2

Crystal Structure of Ketosteroid Isomerase D38EP39GV40GS42G from Pseudomonas Testosteroni (tKSI)

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	2010-03-25
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97946
Spacegroup name	P 65 2 2
Unit cell lengths	59.356, 59.356, 141.974
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.678 - 1.887
R-factor	0.2048
Rwork	0.202
R-free	0.25360
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cho
RMSD bond length	0.026
RMSD bond angle	2.137
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]	29.678	29.678	1.990
High resolution limit [Å]	1.887	5.970	1.887
Rmerge		0.029	0.983
Total number of observations		5401	18829
Number of reflections	12614
<I/σ(I)>	21.6	21	0.8
Completeness [%]	99.6	99.2	97.2
Redundancy	13.2	11	10.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	298	2.0 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 1 mM DTT, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	7	298	2.0 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 1 mM DTT, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 298K