3BJK

Crystal structure of HI0827, a hexameric broad specificity acyl-coenzyme A thioesterase: The Asp44Ala mutant enzyme

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2003-05-12
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	78.487, 63.108, 104.718
Unit cell angles	90.00, 100.14, 90.00

Refinement procedure

Resolution	29.880 - 1.900
R-factor	0.172
Rwork	0.169
R-free	0.21000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1yli
RMSD bond length	0.019
RMSD bond angle	1.662
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	CNS
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall
Low resolution limit [Å]	30.000
High resolution limit [Å]	1.900
Rmerge	0.065
Number of reflections	79693
<I/σ(I)>	8.2
Completeness [%]	98.0
Redundancy	6.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	Reservoir: 30% Saturated sodium citrate, 100 mM Hepes pH 7.5, 5% Ethylene glycol. Protein solution: 16 mg/mL protein in 10 mM Hepes pH 7.5, 150 mM KCl. Hanging drops: 1:1 reservoir and protein solutions. Cryoprotection: increasing ethylene glycol concentration to 18% under perfluoropolyether oil coat, VAPOR DIFFUSION, HANGING DROP, temperature 298K