3MKI

Crystal Structure of Ketosteroid Isomerase D38ED99N 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	PIXEL
Collection date	2010-02-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 61 2 2
Unit cell lengths	64.041, 64.041, 502.220
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.900 - 2.000
R-factor	0.169
Rwork	0.167
R-free	0.21300
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cho
RMSD bond length	0.026
RMSD bond angle	1.960
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]	29.909	2.110
High resolution limit [Å]	2.000	2.000
Number of reflections	43283
<I/σ(I)>	21.8	4.7
Completeness [%]	99.6	97.3
Redundancy	26.4	21.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	1.2 M ammonium sulfate, 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	1.2 M ammonium sulfate, 20 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K, VAPOR DIFFUSION, SITTING DROP