4IU0

Crystal structure of Leishmania mexicana arginase in complex with inhibitor ABH

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	2012-01-31
Detector	ADSC QUANTUM 315
Wavelength(s)	1.075
Spacegroup name	H 3
Unit cell lengths	89.398, 89.398, 114.420
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.770
R-factor	0.1663
Rwork	0.166
R-free	0.19950
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tf3
RMSD bond length	0.007
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	1.830
High resolution limit [Å]	1.770	1.770
Rmerge	0.067	0.699
Number of reflections	33141
<I/σ(I)>	21.896	2.369
Completeness [%]	100.0	100
Redundancy	4.7	4.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	298	5 uL protein solution (7.0 mg/mL delta-12-LmARG, 45 mM bicine, pH 8.5, 10 mM ABH, 90 uM manganese chloride, 4.5% v/v glycerol, 1.8 mM BME) + 5 uL precipitant solution (12% w/v PEG3350, 0.1 M HEPES, pH 7.5) equilibrated against 300 uL precipitant solution on a siliconized cover slide, VAPOR DIFFUSION, HANGING DROP, temperature 298K