1PG3

Acetyl CoA Synthetase, Acetylated on Lys609

Replaces:  1NNN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	113
Detector technology	IMAGE PLATE
Collection date	2002-06-06
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	59.981, 143.160, 71.934
Unit cell angles	90.00, 91.57, 90.00

Refinement procedure

Resolution	30.000 * - 2.300
Rwork	0.196
R-free	0.23900 *
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	1NNM
RMSD bond length	0.007 *
RMSD bond angle	1.200 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.210	2.380
High resolution limit [Å]	2.300 *	2.300 *
Rmerge	0.105 *	0.384 *
Total number of observations	51552 *
Number of reflections	177381 *	4037 *
<I/σ(I)>	7.9	1.7
Completeness [%]	95.9 *	78.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	14 *	PEG 8000, ethylene glycol, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 287K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	drop	CoA	1 (mM)
3	1	drop	TCEP	1 (mM)
4	1	drop	adenosine-5'-propylphosphate	1 (mM)
5	1	reservoir	PEG8000	10-14 (%)
6	1	reservoir	ethylene glycol	10 (%)
7	1	reservoir	MES	50 (mM)	pH6.5