1EKX

THE ISOLATED, UNREGULATED CATALYTIC TRIMER OF ASPARTATE TRANSCARBAMOYLASE COMPLEXED WITH BISUBSTRATE ANALOG PALA (N-(PHOSPHONACETYL)-L-ASPARTATE)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	1999-04-15
Detector	ADSC
Spacegroup name	P 21 21 21
Unit cell lengths	58.120, 82.130, 252.510
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.950
R-factor	0.171
Rwork	0.171
R-free	0.21400
RMSD bond length	0.015 *
RMSD bond angle	1.700 *
Data reduction software	MOSFLM
Data scaling software	CCP4 ((SCALA))
Phasing software	TNT
Refinement software	TNT

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.030
High resolution limit [Å]	1.950	1.950
Rmerge	0.078	0.350
Total number of observations	125472 *
Number of reflections	86079
<I/σ(I)>	10.2
Completeness [%]	92.6	81.1
Redundancy	2	1.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	Vapor diffusion *	7.5	4 *	Calcium Acetate, PEG 8000, tris-HCL, 2-mercaptoethanol, PALA, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 277K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	6.1 (mg/ml)
2	1	reservoir	Tris-HCl	0.1 (M)
3	1	reservoir		0.02 (M)
4	1	reservoir	PEG8000	5.8 (%)
5	1	drop	Tris-Cl	10 (mM)
6	1	drop	2-mercaptoethanol	1 (mM)
7	1	drop	PALA	2 (mM)