2R9E

The structure of the binary complex of citryl dethia COA and citrate synthase from the thermophilic archaeonthermoplasma acidophilum

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	CCD
Collection date	2006-12-07
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97917
Spacegroup name	P 1
Unit cell lengths	67.061, 73.498, 89.983
Unit cell angles	99.35, 98.19, 113.89

Refinement procedure

Resolution	33.280 - 1.950
R-factor	0.15984
Rwork	0.157
R-free	0.21485
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.017
RMSD bond angle	1.581
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Refinement software	REFMAC (5.3.0037)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.118	0.300
Number of reflections	106109
<I/σ(I)>	27.5	2.3
Completeness [%]	97.3	79.7
Redundancy	5.9	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8	280	17 % PEG 4000, 100MM HEPES, 200MM SODIUM ACETATE, pH 8, VAPOR DIFFUSION, HANGING DROP, temperature 280K