3LZ7

Crystal Structure of thioesterase HI1161 EC3.1.2.- from Haemophilus influenzae. Orthorombic crystal form. Northeast Structural Genomics Consortium Target IR63

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X4C
Synchrotron site	NSLS
Beamline	X4C
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-18
Detector	MAR CCD 165 mm
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	68.525, 71.193, 112.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	37.040 - 2.191
R-factor	0.1716
Rwork	0.168
R-free	0.23060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sco
RMSD bond length	0.007
RMSD bond angle	1.067
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	BALBES
Refinement software	PHENIX (1.5_2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.280
High resolution limit [Å]	2.191	2.200
Rmerge	0.100	0.304
Number of reflections	53554
<I/σ(I)>	9.7	3.3
Completeness [%]	97.9	82.7
Redundancy	2.9	2.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	Protein solution: 100mM NaCl, 5mM DTT, 0.02% NaN3, 10mM Tris-HCl (pH 7.5) . Reservoir solution: PEG3350 - 20%, ammonium chloride - 0.2M, sitting drop, temperature 293K, VAPOR DIFFUSION, SITTING DROP