4GAH

Human acyl-CoA thioesterases 4 in complex with undecan-2-one-CoA inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	CCD
Collection date	2009-02-19
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9202
Spacegroup name	P 21 21 21
Unit cell lengths	56.608, 58.777, 135.436
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.500 - 2.300
Rwork	0.190
R-free	0.25700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2ov9
RMSD bond length	0.009
RMSD bond angle	1.400
Data reduction software	CrystalClear
Data scaling software	CrystalClear
Phasing software	PHASER
Refinement software	PHENIX

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.500	2.380
High resolution limit [Å]	2.300	2.300
Rmerge	0.086	0.331
Number of reflections	20650
<I/σ(I)>	9.5	3.4
Completeness [%]	99.8	99.9
Redundancy	4.1	4.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		298	1:1 protein and reservoir solution. Reservoir: 11 % w/v PEG 3350 and 0.1 M ammonium phosphate monobasic. Proteins: 8 mg/mL in kept in 0.2 M NaCl and 50 mM HEPES (pH 7.5), 4 mM undecan-2-one-CoA., VAPOR DIFFUSION, temperature 298K