8AT1

CRYSTAL STRUCTURES OF ASPARTATE CARBAMOYLTRANSFERASE LIGATED WITH PHOSPHONOACETAMIDE, MALONATE, AND CTP OR ATP AT 2.8-ANGSTROMS RESOLUTION AND NEUTRAL P*H

Experimental procedure

Spacegroup name	P 3 2 1
Unit cell lengths	122.200, 122.200, 155.200
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	6.000 - 2.800
R-factor	0.167 *
Rwork	0.167
RMSD bond length	0.014
RMSD bond angle	3.200
Refinement software	X-PLOR

Data quality characteristics

	Overall
Low resolution limit [Å]	6.000 *
High resolution limit [Å]	2.800 *
Rmerge	0.059 *
Total number of observations	56017 *
Number of reflections	22498 *
Completeness [%]	78.0 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	dialyzing *			THE CRYSTALS WERE GROWN IN A SOLUTION OF PHOSPHONACETAMIDE (PAM) AND MALONATE (MAL) AT PH 5.8. THEY WERE THEN SOAKED IN A SOLUTION CONTAINING PAM, MAL, AND CTP AT PH 7.0.

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	1	enzyme	15 (mg/ml)
2	1	2	PAM	20 (mM)
3	1	2	malonate	20 (mM)
4	1	2	sodium azide	3 (mM)
5	1	2	N-ethylmorpholine