3NXJ

Crystal Structure of Ketosteroid Isomerase D99N 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)	0.97946
Spacegroup name	C 2 2 21
Unit cell lengths	60.357, 104.786, 141.435
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.309 - 1.966
R-factor	0.2551
Rwork	0.252
R-free	0.31430
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cho
RMSD bond length	0.008
RMSD bond angle	1.607
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]	29.309	29.309	2.070
High resolution limit [Å]	1.966	6.220	1.966
Rmerge		0.025	0.613
Total number of observations		4274	14765
Number of reflections	32154
<I/σ(I)>	13.9	24.3	1.2
Completeness [%]	99.4	98.3	97.1
Redundancy	4	3.9	3.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	2.0 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1	VAPOR DIFFUSION, SITTING DROP	8.5	298	2.0 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K