2PBL

Crystal structure of a putative thioesterase (tm1040_2492) from silicibacter sp. tm1040 at 1.79 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	2007-03-10
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97937, 0.91837, 0.97910
Spacegroup name	P 1 21 1
Unit cell lengths	77.197, 74.438, 95.727
Unit cell angles	90.00, 113.39, 90.00

Refinement procedure

Resolution	29.450 - 1.790
R-factor	0.224
Rwork	0.221
R-free	0.27000
Structure solution method	MAD
RMSD bond length	0.017
RMSD bond angle	1.710
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]	29.450	29.450	1.840
High resolution limit [Å]	1.790	8.010	1.790
Rmerge	0.108	0.055	0.653
Total number of observations		3186	21580
Number of reflections	93727
<I/σ(I)>	4.8	8.3	1.1
Completeness [%]	99.9	96.6	100
Redundancy	3.2	3	3.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	NANODROP, 0.2M MgCl2, 30.0% PEG 4000, 0.1M Tris-HCl pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K