3M8C

Crystal Structure of Ketosteroid Isomerase D99N from Pseudomonas Testosteroni (tKSI) with Equilenin Bound

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	2010-01-16
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 61 2 2
Unit cell lengths	64.312, 64.312, 506.174
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	84.360 - 2.100
R-factor	0.169
Rwork	0.166
R-free	0.22200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	8cho
RMSD bond length	0.023
RMSD bond angle	1.989
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0106)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.630	2.210
High resolution limit [Å]	2.100	2.100
Rmerge	0.094	0.416
Number of reflections	38027
<I/σ(I)>	20.6	4.9
Completeness [%]	99.2	94.8
Redundancy	11.7	8.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	sitting drop	7.2	298	1.4 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, sitting drop, temperature 298K
1	sitting drop	7.2	298	1.4 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, sitting drop, temperature 298K