2GYI

DESIGN, SYNTHESIS, AND CHARACTERIZATION OF A POTENT XYLOSE ISOMERASE INHIBITOR, D-THREONOHYDROXAMIC ACID, AND HIGH-RESOLUTION X-RAY CRYSTALLOGRAPHIC STRUCTURE OF THE ENZYME-INHIBITOR COMPLEX

Replaces:  1GYI

Experimental procedure

Spacegroup name	P 21 21 2
Unit cell lengths	86.900, 99.050, 93.650
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 - 1.600
R-factor	0.216
Rwork	0.216
RMSD bond length	0.016
RMSD bond angle	23.000 *
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
Low resolution limit [Å]	44.720 *
High resolution limit [Å]	1.600 *
Rmerge	0.051 *
Total number of observations	190809 *
Number of reflections	83616 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, sitting drop *	7.5 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	43 (mg/ml)
2	1	drop	PIPES	0.025 (M)
3	1	drop		0.010 (M)
4	1	drop		0.001 (M)
5	1	reservoir	ammonium sulfate	45 (%sat)