1ML4

The PALA-liganded Aspartate transcarbamoylase catalytic subunit from Pyrococcus abyssi

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE BW7B
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	BW7B
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2001-09-24
Detector	MAR scanner 345 mm plate
Spacegroup name	H 3
Unit cell lengths	81.095, 81.095, 141.959
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	25.000 - 1.800
R-factor	0.176
Rwork	0.172
R-free	0.21180 *
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	pdb 1EKX
RMSD bond length	0.007
RMSD bond angle	23.300 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	CNS (1.0)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	25.000	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.100	0.330
Total number of observations	70669 *
Number of reflections	29667
<I/σ(I)>	10.69	3.91
Completeness [%]	92.1	93
Redundancy	2.38	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.2 *	293 *	citric acid, pH 6.8, VAPOR DIFFUSION, HANGING DROP, temperature 292K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	7 (mg/ml)
2	1	drop	Tris-HCl	20 (mM)	pH8.2
3	1	drop	beta-mercaptoethanol	2 (mM)
4	1	drop		300 (mM)
5	1	reservoir	citrate	1.4 (M)	pH6.8