1M4N

CRYSTAL STRUCTURE OF APPLE ACC SYNTHASE IN COMPLEX WITH [2-(AMINO-OXY)ETHYL](5'-DEOXYADENOSIN-5'-YL)(METHYL)SULFONIUM

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-04-30
Detector	MARRESEARCH
Wavelength(s)	1.5418
Spacegroup name	C 1 2 1
Unit cell lengths	105.000, 61.330, 76.940
Unit cell angles	90.00, 123.48, 90.00

Refinement procedure

Resolution	24.000 * - 2.010
Rwork	0.199
R-free	0.23200
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1b8g
RMSD bond length	0.006
RMSD bond angle	22.100 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	24.000 *	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.077	0.290
Number of reflections	26106
<I/σ(I)>	10.6	2
Completeness [%]	96.2	66.5
Redundancy	2.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.9 *	293	MPD, MES, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	20 (mg/ml)
2	1	drop	AMA	10 (mM)
3	1	drop	HEPES	50 (mM)	pH7.9
4	1	drop	PLP	10000 (nm)
5	1	drop	dithiothreitol	1 (mM)
6	1	reservoir	MPD	30 (%(v/v))
7	1	reservoir	MES	50 (mM)	pH6.5