3IT6

The Crystal Structure of Ornithine Acetyltransferase complexed with Ornithine from Mycobacterium tuberculosis (Rv1653) at 2.4 A

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	CCD
Collection date	2008-11-30
Detector	ADSC QUANTUM 315
Wavelength(s)	0.97946
Spacegroup name	P 21 21 21
Unit cell lengths	60.849, 100.095, 156.401
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.400
R-factor	0.21241
Rwork	0.210
R-free	0.26695
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1vz6
RMSD bond length	0.009
RMSD bond angle	1.177
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	REFMAC (5.5.0055)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.490
High resolution limit [Å]	2.400	2.400
Rmerge	0.103	0.314
Number of reflections	38018
<I/σ(I)>	14.1	4.6
Completeness [%]	99.2	100
Redundancy	4.8	4.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	Protein concentration 13.5 mg/mL in 2.5 mM HEPES pH 7.5, Precipitant 0.02 M MgCl2, 22% polyacrylic acid 5100 in 0.1 M HEPES at pH 7.5, 3mM ornithine in mother liquor used to soak the crystal, VAPOR DIFFUSION, HANGING DROP, temperature 298K