1EDE

REFINED X-RAY STRUCTURES OF HALOALKANE DEHALOGENASE AT PH 6.2 AND PH 8.2 AND IMPLICATIONS FOR THE REACTION MECHANISM

Experimental procedure

Spacegroup name	P 21 21 2
Unit cell lengths	94.400, 72.900, 41.400
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	15.000 - 1.900
R-factor	0.164
RMSD bond length	0.008
RMSD bond angle	2.608
Refinement software	TNT

Data quality characteristics

	Overall
High resolution limit [Å]	1.900 *
Rmerge	0.051 *
Total number of observations	46954 *
Number of reflections	19853 *
Completeness [%]	85.2 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion, hanging drop *	6.2 *	0 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	reservoir		60 (%sat)
2	1	reservoir	bis-Tris	100 (mM)