1IAY

CRYSTAL STRUCTURE OF ACC SYNTHASE COMPLEXED WITH COFACTOR PLP AND INHIBITOR AVG

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Temperature [K]	100
Detector technology	CCD
Detector	BRANDEIS - B4
Wavelength(s)	1.0
Spacegroup name	P 62 2 2
Unit cell lengths	123.100, 123.100, 106.800
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 2.700
R-factor	0.215
Rwork	0.215
R-free	0.29000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.290
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.900
High resolution limit [Å]	2.700	2.700
Rmerge	0.109	0.445
Total number of observations	62671 *
Number of reflections	13199
<I/σ(I)>	6
Completeness [%]	97.6	76.2
Redundancy	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	5.6	296	0.1 M Na citrate, 18% PEG3350, 50 mM MgCl2, 10% glycerol, pH 5.6, VAPOR DIFFUSION, HANGING DROP, temperature 296K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir	sodium citrate	0.1 (M)
2	1	reservoir	PEG3350	18 (%)
3	1	reservoir		50 (mM)
4	1	reservoir	ethylene glycol	10 (%)