2HX5

Crystal structure of a putative thioesterase (pmt_2055) from prochlorococcus marinus str. mit 9313 at 1.50 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	2006-06-17
Detector	MARMOSAIC 325 mm CCD
Spacegroup name	I 2 3
Unit cell lengths	104.220, 104.220, 104.220
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.853 - 1.500
Rwork	0.155
R-free	0.18200
Structure solution method	SAD
RMSD bond length	0.017
RMSD bond angle	1.728
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.853		1.550
High resolution limit [Å]	1.500	2.560	1.500
Rmerge	0.073	0.070	0.740
Number of reflections	30132
<I/σ(I)>	11.55	22.5	1.9
Completeness [%]	95.3	99.8	82.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION,SITTING DROP,NANODROP	6.5	277	35.0% 2-ethoxyethanol, 0.1M Cacodylate pH 6.5, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K