1FJ8

THE STRUCTURE OF BETA-KETOACYL-[ACYL CARRIER PROTEIN] SYNTHASE I IN COMPLEX WITH CERULENIN, IMPLICATIONS FOR DRUG DESIGN

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	ENRAF-NONIUS FR571
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2000-03-06
Detector	ENRAF-NONIUS
Spacegroup name	P 21 21 21
Unit cell lengths	59.227, 139.585, 212.228
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.270
R-factor	0.23 *
Rwork	0.230
R-free	0.26500
RMSD bond length	0.008
RMSD bond angle	26.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (3.851)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.310
High resolution limit [Å]	2.270	2.270
Rmerge	0.092	0.339
Total number of observations	741083 *
Number of reflections	79879
<I/σ(I)>	17
Completeness [%]	97.3	91.8
Redundancy	4.1	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Microdialysis *	8 *	291	ammonium sulfate, PEG 400, Tris, pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	Tris-HCl	10 (mM)
2	1	1	dithiothreitol	1 (mM)
3	1	1	EDTA	1 (mM)
4	1	1	protein	15 (mg/ml)