4F04

A Second Allosteric site in E. coli Aspartate Transcarbamoylase: R-state ATCase with UTP bound

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-01-18
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 3 2 1
Unit cell lengths	121.277, 121.277, 155.109
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.741 - 2.300
R-factor	0.1747
Rwork	0.173
R-free	0.20670
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.082
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.7.3_928)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.380
High resolution limit [Å]	2.300	4.950	2.300
Rmerge	0.101	0.074	0.698
Number of reflections	59217
<I/σ(I)>	33.457
Completeness [%]		100	100
Redundancy	23.2	30.8	20.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	5.95	298	50 mM maleic acid, 3 mM sodium azide, 1 mM PALA, adjusted to pH=5.95 with N-ethylmorpholine, MICRODIALYSIS, temperature 298K