2ACS

AN ANION BINDING SITE IN HUMAN ALDOSE REDUCTASE: MECHANISTIC IMPLICATIONS FOR THE BINDING OF CITRATE, CACODYLATE, AND GLUCOSE-6-PHOSPHATE

Experimental procedure

Spacegroup name	P 21 21 21
Unit cell lengths	50.110, 67.200, 92.180
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	10.000 * - 1.760
R-factor	0.169
Rwork	0.169
RMSD bond length	0.016
RMSD bond angle	2.900
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	9999.000 *
High resolution limit [Å]	1.760 *	1.800 *
Rmerge	0.043 *
Total number of observations	61502 *
Number of reflections	23329 *
Completeness [%]		48.6 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	14 (mg/ml)
2	1	drop	citrate	25 (mM)
3	1	drop	beta-mercaptoethanol	7 (mM)
4	1	reservoir	PEG6000	20 (%)
5	1	reservoir	citrate	50 (mM)