4L7K

Crystal Structure of Ketosteroid Isomerase D38E 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	2010-03-24
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.9795
Spacegroup name	P 61 2 2
Unit cell lengths	111.128, 111.128, 499.813
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.260 - 2.100
R-factor	0.3055
Rwork	0.303
R-free	0.35400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.172
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]	29.937	29.937	2.210
High resolution limit [Å]	2.100	6.640	2.100
Rmerge		0.032	0.728
Total number of observations		73546	164349
Number of reflections	107620
<I/σ(I)>	18.5	14	1.1
Completeness [%]	99.9	98.9	99.7
Redundancy	18.7	19.1	10.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	5mg/ml protein, 1.6 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	5mg/ml protein, 1.6 M ammonium sulfate, 40mM potassium phosphate, 1 mM EDTA, 2mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K