4JQO

Crystal structure of anabolic ornithine carbamoyltransferase from Vibrio vulnificus in complex with citrulline and inorganic phosphate

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	81.418, 82.597, 171.968
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.040 - 2.082
R-factor	0.163
Rwork	0.162
R-free	0.18920
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4h31
RMSD bond length	0.018
RMSD bond angle	1.758
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	HKL-3000
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.080	5.640	2.080
Rmerge	0.114	0.053	0.678
Number of reflections	68312
<I/σ(I)>	21.4		2
Completeness [%]	98.5	93.9	98.5
Redundancy	4.3	3.9	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, 60 mM L-citrulline, 100 mM NaH2PO4, 500 mM NaCl and 5 mM b-mercaptoethanol. Crystallization condition: 0.1M Bis-Tris pH 6.5, 27% w/v PEG 3350, 0.2M Ammonium sulfate, VAPOR DIFFUSION, SITTING DROP, temperature 289K