2Q78

Crystal structure of a thioesterase-like protein (tm0581) from thermotoga maritima msb8 at 2.20 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	2007-05-13
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97913
Spacegroup name	P 21 21 21
Unit cell lengths	60.347, 90.706, 230.420
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.975 - 2.200
R-factor	0.177
Rwork	0.175
R-free	0.22400
Structure solution method	SAD
RMSD bond length	0.014
RMSD bond angle	1.572
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.975	29.980	2.260
High resolution limit [Å]	2.200	9.840	2.200
Rmerge	0.112	0.054	0.752
Total number of observations		3345	17882
Number of reflections	65127
<I/σ(I)>	10.4	10	1.6
Completeness [%]	99.7	96.6	96.8
Redundancy	4.8	4.1	3.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	NANODROP, 0.8M Lithium chloride, 10.0% PEG 6000, 0.1M HEPES pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K