4NF2

Crystal structure of anabolic ornithine carbamoyltransferase from Bacillus anthracis in complex with carbamoyl phosphate and L-norvaline

Experimental procedure

Experimental method	SINGLE WAVELENGT
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	100
Detector technology	CCD
Collection date	2012-06-21
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.97856
Spacegroup name	P 21 21 21
Unit cell lengths	85.893, 99.893, 118.989
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.230 - 1.740
R-factor	0.1466
Rwork	0.145
R-free	0.17010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h31
RMSD bond length	0.017
RMSD bond angle	1.695
Data reduction software	HKL-3000
Data scaling software	SCALEPACK
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.770
High resolution limit [Å]	1.740	4.720	1.740
Rmerge	0.044	0.027	0.602
Number of reflections	105149
<I/σ(I)>	12.5		2
Completeness [%]	99.3	97.7	99.8
Redundancy	3.5	3.4	3.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	289	Protein: 10 mg/ml in 10 mM Tris-HCl pH 8.3, 20 mM Carbamoyl phosphate, 20 mM L-norvaline, 500 mM NaCl and 5 mM b-mercaptoethanol. Crystallization condition: Index #79 (0.1 M Bis-Tris pH 6.5, 0.2 M NH4 Acetate,25% w/v PEG 3350). Mixed as 0.2 ul + 0.2 ul., VAPOR DIFFUSION, SITTING DROP, temperature 289K