3T8N

Crystal structure of ketosteroid isomerase Y16AD103A from Pseudomonas putida

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	CCD
Collection date	2011-03-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.980
Spacegroup name	C 1 2 1
Unit cell lengths	127.514, 76.644, 53.060
Unit cell angles	90.00, 63.96, 90.00

Refinement procedure

Resolution	38.320 - 1.470
R-factor	0.1876
Rwork	0.186
R-free	0.21810
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3rgr
RMSD bond length	0.016
RMSD bond angle	1.521
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]	38.322	38.322	1.540
High resolution limit [Å]	1.465	4.630	1.460
Rmerge		0.014	0.872
Total number of observations		8919	32348
Number of reflections	77168
<I/σ(I)>	18	43.8	0.9
Completeness [%]	98.0	96.5	88.4
Redundancy	3.6	3.6	3.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	1.6 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, vapor diffusion, sitting drop, temperature 298K