1NIT

CRYSTAL STRUCTURE OF ACONITASE WITH TRANS-ACONITATE AND NITROCITRATE BOUND

Experimental procedure

Spacegroup name	B 1 1 2
Unit cell lengths	185.500, 72.000, 73.000
Unit cell angles	90.00, 90.00, 77.70

Refinement procedure

Resolution	8.000 - 2.050
R-factor	0.172
Rwork	0.172
RMSD bond length	0.015
RMSD bond angle	3.060
Phasing software	X-PLOR
Refinement software	X-PLOR

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *
High resolution limit [Å]	2.050 *	2.050 *
Rmerge	0.045 *
Total number of observations	195408 *
Number of reflections	54306 *
Completeness [%]	91.3 *	59.6 *

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	ammonium sulfate	3.7 (M)
2	1	drop	Tris-HCl	0.5 (M)
3	1	reservoir	ammonium sulfate	2.2 (M)
4	1	reservoir	Tris-HCl	0.5 (M)