4IU5

Crystal structure of Leishmania mexicana arginase in complex with catalytic product L-ornithine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Collection date	2012-04-18
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	H 3
Unit cell lengths	89.617, 89.617, 114.359
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.1643
Rwork	0.164
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ity
RMSD bond length	0.008
RMSD bond angle	1.400
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	CNS

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.077	0.624
Number of reflections	24877
<I/σ(I)>	20.195	2.711
Completeness [%]	99.9	100
Redundancy	4.7	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	298	3 uL protein solution (7.0 mg/mL delta-12-LmARG, 45 mM bicine, pH 8.5, 10 mM DL-alpha-difluoromethylornithine (DFMO), 90 uM manganese chloride, 4.5% v/v glycerol, 1.8 mM BME) + 3 uL precipitant solution (0.1 M HEPES, pH 7.5, 12% w/v PEG3350) equilibrated against 500 uL precipitant solution on a siliconized cover slide, crystals grow within one week, soaked in 10 uL 50 mM L-ornithine, 0.1 M HEPPS, pH 8.5, 15% w/v PEG3350 for 23 hours, VAPOR DIFFUSION, HANGING DROP, temperature 298K