4OH7

Crystal structure of Ornithine carbamoyltransferase from Brucella melitensis

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	CCD
Collection date	2013-12-22
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0000
Spacegroup name	P 63
Unit cell lengths	88.450, 88.450, 142.680
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.500
R-factor	0.1559
Rwork	0.155
R-free	0.18260
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	MODEL IN DIFFERENT SPACE GROUP OBTAINED FROM IODIDE PHASING
RMSD bond length	0.011
RMSD bond angle	1.556
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER (2.5.5)
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.044	0.023	0.390
Number of reflections	100352	1086	7387
<I/σ(I)>	16.38	39.92	2.43
Completeness [%]	99.5	92.8	99.2
Redundancy	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	290	BrmeB.00183.a.B1.PS01877 at 20.3 mg/mL, RigakuReagents JCSG+ screen, h8: 25% PEG3350, 200 mM sodium chloride, 100 mM Bis-Tris-HCl, pH 5.5, cryoprotection: 15% ethylene glycol in two steps, VAPOR DIFFUSION, SITTING DROP, temperature 290K