3HDU

CRYSTAL STRUCTURE OF A PUTATIVE THIOESTERASE (SYN_01977) FROM SYNTROPHUS ACIDITROPHICUS SB AT 2.50 A RESOLUTION

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2009-01-16
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837,0.97964,0.97949
Spacegroup name	P 43 21 2
Unit cell lengths	117.165, 117.165, 71.602
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.591 - 2.500
R-factor	0.238
Rwork	0.237
R-free	0.25700
Structure solution method	MAD
RMSD bond length	0.012
RMSD bond angle	1.415
Data reduction software	MOSFLM
Data scaling software	SCALA (3.2.5)
Phasing software	SHELX
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	29.591	29.590	2.560
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.084	0.043	0.806
Total number of observations		1316	9445
Number of reflections	17799
<I/σ(I)>	16.8	39.3	2.4
Completeness [%]	99.9	93.9	100
Redundancy	7.2	5.7	7.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	10.0000% MPD, 0.1M Citrate pH 5.0, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 277K