2PQ7

Crystal structure of predicted HD superfamily hydrolase (104161995) from uncultured Thermotogales bacterium at 1.45 A resolution

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-04-14
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.91837, 0.97916, 0.97867
Spacegroup name	C 1 2 1
Unit cell lengths	138.518, 40.662, 37.789
Unit cell angles	90.00, 95.32, 90.00

Refinement procedure

Resolution	27.441 - 1.450
R-factor	0.183
Rwork	0.183
R-free	0.19300
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.561
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELX
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	27.441	27.440	1.490
High resolution limit [Å]	1.450	6.480	1.450
Rmerge	0.065	0.045	0.701
Total number of observations		1356	9837
Number of reflections	37299
<I/σ(I)>	7.2	13.4	1.1
Completeness [%]	99.9	93.9	99.8
Redundancy	3.7	3.2	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	277	NANODROP, 24.0% 2-methyl-2,4-pentanediol, 0.2M Sodium chloride, 0.1M Sodium acetate pH 5.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K