1ADD

A PRE-TRANSITION STATE MIMIC OF AN ENZYME: X-RAY STRUCTURE OF ADENOSINE DEAMINASE WITH BOUND 1-DEAZA-ADENOSINE AND ZINC-ACTIVATED WATER

Experimental procedure

Spacegroup name	C 1 2 1
Unit cell lengths	102.390, 94.280, 73.020
Unit cell angles	90.00, 127.05, 90.00

Refinement procedure

Resolution	12.000 * - 2.400
R-factor	0.181
Rwork	0.181
RMSD bond length	0.010
RMSD bond angle	1.710
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall
Low resolution limit [Å]	12.000 *
High resolution limit [Å]	2.400 *
Rmerge	0.067 *
Total number of observations	63922 *
Number of reflections	20925 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	4.2 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	ADA	10 (mg/mL)
2	1	drop	DAA	0.05 (mM)
3	1	drop	PEG6000	3 (%)
4	1	drop	citrate	50 (mM)
5	1	reservoir	PEG6000	10.5 (%)
6	1	reservoir	citrate	50 (mM)