4KH0

The R state structure of E. coli ATCase with ATP and Magnesium 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	2011-11-19
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	P 3 2 1
Unit cell lengths	121.133, 121.133, 155.107
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.688 - 2.250
R-factor	0.1702
Rwork	0.168
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1d09
RMSD bond length	0.010
RMSD bond angle	1.136
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHENIX
Refinement software	PHENIX (1.8.1_1168)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.330
High resolution limit [Å]	2.250	4.850	2.250
Rmerge	0.085	0.059	0.741
Number of reflections	62983
<I/σ(I)>	12
Completeness [%]	100.0	100	100
Redundancy	24.1	31.3	22

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	MICRODIALYSIS	5.9	293	50 mM maleic acid, 1 mM PALA, 3 mM sodium azide, pH 5.9, Microdialysis, temperature 293K