2HBO

Crystal structure of a thioesterase superfamily protein (cc_3309) from caulobacter vibrioides at 1.85 A resolution

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	2006-05-14
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	P 42 21 2
Unit cell lengths	53.440, 53.440, 99.090
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.100 - 1.850
R-factor	0.21
Rwork	0.208
R-free	0.24400
Structure solution method	MAD
RMSD bond length	0.016
RMSD bond angle	1.560
Data scaling software	SCALEPACK
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.900
High resolution limit [Å]	1.850	4.460	1.850
Rmerge	0.073	0.052	0.805
Number of reflections	12896
<I/σ(I)>	13.7
Completeness [%]	99.8	98.7	100
Redundancy	6.8	6	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	6.6	277	0.2M NH4Formate, 20.0% PEG-3350, No Buffer, pH 6.6, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K
2	VAPOR DIFFUSION, SITTING DROP, NANODROP	4.2	277	40.0% PEG-300, 0.1M Phosphate Citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K