2QWZ

CRYSTAL STRUCTURE OF A PUTATIVE THIOESTERASE (TM1040_1390) FROM SILICIBACTER SP. TM1040 AT 2.15 A RESOLUTION

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL11-1
Synchrotron site	SSRL
Beamline	BL11-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-07-20
Detector	MARMOSAIC 325 mm CCD
Wavelength(s)	0.97916
Spacegroup name	P 31 2 1
Unit cell lengths	95.307, 95.307, 132.634
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.228 - 2.150
R-factor	0.203
Rwork	0.200
R-free	0.25200
Structure solution method	SAD
RMSD bond length	0.015
RMSD bond angle	1.560
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]	28.228	28.228	2.210
High resolution limit [Å]	2.150	9.620	2.150
Rmerge	0.146	0.055	1.024
Total number of observations		2929	21045
Number of reflections	38522
<I/σ(I)>	4.2	8	0.7
Completeness [%]	100.0	96.2	100
Redundancy	7.4	6.1	7.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.6	277	NANODROP, 0.16M (NH4)2SO4, 20.0% Glycerol, 20.0% PEG 4000, 0.1M Acetate pH 4.6, VAPOR DIFFUSION, SITTING DROP, temperature 277K