1TQH

Covalent Reaction intermediate Revealed in Crystal Structure of the Geobacillus stearothermophilus Carboxylesterase Est30

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 22-ID
Synchrotron site	APS
Beamline	22-ID
Temperature [K]	95
Detector technology	CCD
Collection date	2003-10-22
Detector	MARMOSAIC 225 mm CCD
Spacegroup name	C 2 2 21
Unit cell lengths	55.654, 58.205, 179.045
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.630
Rwork	0.168
R-free	0.22790
Structure solution method	MAD
RMSD bond length	0.008
RMSD bond angle	0.024
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.690
High resolution limit [Å]	1.630	1.630
Rmerge	0.155	0.181
Number of reflections	36452
<I/σ(I)>		14.3
Completeness [%]	97.5	90.5
Redundancy	6.2	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	297	LITHIUM SULFATE, PEG400, DIOXANE, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K
1	VAPOR DIFFUSION, HANGING DROP	7.5	297	LITHIUM SULFATE, PEG400, DIOXANE, HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 297K