1CSR

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	IMAGE PLATE
Collection date	1994-12-15
Detector	RIGAKU RAXIS II
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	0.179
RMSD bond length	0.012
RMSD bond angle	2.500
Data reduction software	R-AXIS
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000 *
High resolution limit [Å]	1.700 *	1.700 *
Rmerge	0.077
Total number of observations	67827 *
Number of reflections	38748 *
Completeness [%]	75.0 *	52 *
Redundancy	1.7

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)