3DOH

Crystal Structure of a Thermostable Esterase

Experimental procedure

Experimental method	MAD
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	CCD
Collection date	2007-03-07
Detector	ADSC QUANTUM 315
Wavelength(s)	1.0000, 0.9791, 0.9793, 0.9757
Spacegroup name	H 3 2
Unit cell lengths	130.157, 130.157, 306.184
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	19.960 - 2.600
R-factor	0.2002
Rwork	0.197
R-free	0.26772
Structure solution method	MAD
RMSD bond length	0.018
RMSD bond angle	1.887
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	SHELXS
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.740
High resolution limit [Å]	2.600	2.600
Rmerge	0.087	0.430
Number of reflections	31079
<I/σ(I)>	14.2	3.6
Completeness [%]	100.0	100
Redundancy	5.6	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7	293	20% PEG 8000, 1M lithium sulphate monohydrate, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 293K