4H31

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
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	74.262, 80.911, 152.733
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.700
R-factor	0.13704
Rwork	0.135
R-free	0.16735
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3upd
RMSD bond length	0.017
RMSD bond angle	1.799
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	HKL-3000
Refinement software	REFMAC (5.6.0117)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.730
High resolution limit [Å]	1.700	1.700
Rmerge	0.082	0.963
Number of reflections	102659
<I/σ(I)>	29.8	1.9
Completeness [%]	100.0	100
Redundancy	6.5	5.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.5	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: 0.2 M Ammonium Acetate, 0.1 M Bis-Tris pH 5.5, 23% PEG 3350, VAPOR DIFFUSION, temperature 289K