1TUG

Aspartate Transcarbamoylase Catalytic Chain Mutant E50A Complex with Phosphonoacetamide, Malonate, and Cytidine-5-Prime-Triphosphate (CTP)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU200
Temperature [K]	298
Detector technology	AREA DETECTOR
Collection date	1997-12-31
Detector	UCSD MARK III
Spacegroup name	P 3 2 1
Unit cell lengths	122.290, 122.290, 142.410
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	30.000 - 2.100
R-factor	0.2196
R-free	0.27190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	UNPUBLISHED
RMSD bond length	0.006
RMSD bond angle	0.024
Data reduction software	SDMS
Data scaling software	SDMS
Phasing software	X-PLOR
Refinement software	SHELXL-97

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	30.000	2.200
High resolution limit [Å]	2.100	2.100
Rmerge	0.100	0.430
Number of reflections	67173
<I/σ(I)>	6.41	1.09
Completeness [%]	88.4	68.1
Redundancy	3.5	1.09

Crystallization Conditions

crystal ID	method	pH	temperature	details
1		6	295	100 mM sodium citrate, 1 mM 2-mercaptoethanol, 0.2 mM EDTA and 1.0 mM CTP pH 6.0 then soaked for 24 hours in 100 mM malonate, 2 mM CTP, 3 mM sodium azide, 2 mM 2-mercaptoethanol, and 15% PEG 8000 pH 7.0. Before mounting, 50 mM PAM was added and the crystal allowed to soak until data collected., MICRODIALYSIS, temperature 295K, pH 6.00