2CY2

Crystal structure of TTHA1209 in complex with acetyl coenzyme A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PHOTON FACTORY BEAMLINE AR-NW12A
Synchrotron site	Photon Factory
Beamline	AR-NW12A
Detector technology	CCD
Collection date	2005-04-12
Detector	ADSC QUANTUM 210
Wavelength(s)	0.97920
Spacegroup name	P 31 2 1
Unit cell lengths	65.398, 65.398, 124.389
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.880 - 2.000
R-factor	0.201
Rwork	0.201
R-free	0.22700
Structure solution method	SAD
RMSD bond length	0.013
RMSD bond angle	1.600
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	SOLVE
Refinement software	CNS (1.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.070
High resolution limit [Å]	2.000	2.000
Number of reflections	21535
<I/σ(I)>	22.7	3
Completeness [%]	99.9	100
Redundancy	6.6	6.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	47mM HEPES-Na (pH 8.0), 0.94% polyethylene glycol 400, 940mM ammonium sulfate, 8.3% glycerol anhydrous, 8.8mM Tris-Cl (pH 7.5), 66mM NaCl, 0.43mM acetyl coenzyme A, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K