4IU4

Crystal structure of Leishmania mexicana arginase in complex with inhibitor BEC

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	88.462, 88.462, 113.963
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.800
R-factor	0.1614
Rwork	0.161
R-free	0.19320
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4ity
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	1.860
High resolution limit [Å]	1.800	1.800
Rmerge	0.099	0.525
Number of reflections	30860
<I/σ(I)>	16.515	3.455
Completeness [%]	100.0	99.9
Redundancy	4.7	4.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	298	3 uL protein solution (7.0 mg/mL delta-12-LmARG, 45 mM bicine, pH 8.5, 10 mM BEC, 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, VAPOR DIFFUSION, SITTING DROP, temperature 298K