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ALPHA-FLUORO ACID AND ALPHA-FLUORO AMIDE ANALOGS OF ACETYL-COA AS INHIBITORS OF OF CITRATE SYNTHASE: EFFECT OF PKA MATCHING ON BINDING AFFINITY AND HYDROGEN BOND LENGTH

Experimental procedure

Detector technology	AREA DETECTOR
Collection date	1994-12-15
Detector	XUONG-HAMLIN MULTIWIRE
Spacegroup name	C 1 2 1
Unit cell lengths	104.390, 78.430, 58.470
Unit cell angles	90.00, 78.86, 90.00

Refinement procedure

Resolution	25.000 - 1.700
R-factor	0.165
RMSD bond length	0.014
RMSD bond angle	2.800
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000 *
High resolution limit [Å]	1.700 *	1.700 *
Rmerge	0.044
Total number of observations	77964 *
Number of reflections	44220 *
Completeness [%]	86.0 *	74 *
Redundancy	1.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	6 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	0.2 (mM)
2	1	drop	citrate	0.5 (M)