3T8U

Crystal structure of ketosteroid isomerase Y14AY55FD99A from Pseudomonas testosteroni

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	2011-05-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.979
Spacegroup name	P 61 2 2
Unit cell lengths	64.227, 64.227, 496.554
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	35.050 - 2.500
R-factor	0.2416
Rwork	0.239
R-free	0.30010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3m8c
RMSD bond length	0.012
RMSD bond angle	1.330
Data reduction software	XDS
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC (5.5.0109)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	38.196	38.196	2.640
High resolution limit [Å]	2.500	7.910	2.500
Rmerge		0.011	0.011
Total number of observations		8192	20799
Number of reflections	22525
<I/σ(I)>	21.9	23.9	0.7
Completeness [%]	99.5	98.7	97
Redundancy	10.5	9.1	6.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.2	298	2.0 M ammonium sulfate, 40 mM potassium phosphate, 1 mM EDTA, 2 mM DTT, pH 7.2, VAPOR DIFFUSION, SITTING DROP, temperature 298K