1FGH

COMPLEX WITH 4-HYDROXY-TRANS-ACONITATE

Experimental procedure

Detector technology	AREA DETECTOR
Detector	XENTRONICS
Spacegroup name	B 1 1 2
Unit cell lengths	185.900, 71.800, 72.200
Unit cell angles	90.00, 90.00, 77.70

Refinement procedure

Resolution	8.000 - 2.050
R-factor	0.177
Rwork	0.177
RMSD bond length	0.012
RMSD bond angle	3.010
Data reduction software	XENGEN
Phasing software	X-PLOR (3.1)
Refinement software	X-PLOR (3.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000 *
High resolution limit [Å]	2.050 *	2.050 *
Rmerge	0.060	0.032 *
Total number of observations	267668 *
Number of reflections	52746
Completeness [%]	93.5	47 *
Redundancy	5.1

Crystallization Conditions

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

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	enzyme	16.4 (mg/ml)
10	1	reservoir		0.35 (M)
11	1	reservoir	bis-Tris-HCl	0.25 (M)
2	1	drop	fluorocitrate	1.5 (mM)
3	1	drop	HEPES	25 (mM)
4	1	drop			0.018ml saturated
5	1	drop	tricarballylate	15 (mM)
6	1	drop		0.35 (M)
7	1	drop	bis-Tris-HCl	0.25 (M)
8	1	reservoir		2.2 (M)
9	1	reservoir	tricarballylate	5 (mM)