2GF6

CRYSTAL STRUCTURE OF A PUTATIVE THIOESTERASE (SSO2295) FROM SULFOLOBUS SOLFATARICUS AT 1.91 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL1-5
Synchrotron site	SSRL
Beamline	BL1-5
Temperature [K]	100
Detector technology	CCD
Collection date	2006-01-21
Detector	ADSC QUANTUM 315
Spacegroup name	P 2 2 21
Unit cell lengths	53.690, 57.690, 194.480
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.840 - 1.910
R-factor	0.219
Rwork	0.217
R-free	0.25900
Structure solution method	MAD
RMSD bond length	0.015
RMSD bond angle	1.570
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	28.840		1.980
High resolution limit [Å]	1.910	3.260	1.910
Rmerge	0.131	0.060	0.714
Number of reflections	47208	8533	7558
<I/σ(I)>	6.2	13	1.4
Completeness [%]	89.8	93.6	81.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP, NANODROP	8	277	28.0% PEG-400, 0.2M CaCl2, 0.1M TRIS, PH 8.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 277K
2	VAPOR DIFFUSION, SITTING DROP, NANODROP	8	293	28.0% PEG-400, 0.2M CaCl2, 0.1M TRIS, PH 8.0, VAPOR DIFFUSION, SITTING DROP, NANODROP, temperature 293K