3NHX

Crystal Structure of Ketosteroid Isomerase D99N 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 65 2 2
Unit cell lengths	61.280, 61.280, 142.861
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.570 - 1.590
R-factor	0.185
Rwork	0.183
R-free	0.21900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m8c
RMSD bond length	0.032
RMSD bond angle	2.615
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.572	1.680
High resolution limit [Å]	1.590	1.590
Rmerge		0.744
Number of reflections	22234
<I/σ(I)>	19.9	1
Completeness [%]	100.0	100
Redundancy	13.7	14

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		8.5	298	2 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K
1		8.5	298	2 M ammonium sulfate, 100 mM Tris-HCl, 1 mM EDTA, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 298K