3NUV

Crystal structure of ketosteroid isomerase D38ND99N from Pseudomonas testosteroni (tKSI) with 4-Androstene-3,17-dione Bound

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
Spacegroup name	P 32 1 2
Unit cell lengths	59.785, 59.785, 144.499
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	29.627 - 1.760
R-factor	0.177
Rwork	0.176
R-free	0.19800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cho
RMSD bond length	0.017
RMSD bond angle	1.826
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]	29.627	1.850
High resolution limit [Å]	1.758	1.758
Rmerge		0.010
Number of reflections	29522
<I/σ(I)>	12.1	0.5
Completeness [%]	99.0	93.7
Redundancy	6.6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5	298	1.8 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1		8.5	298	1.8 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K