4IU1

Crystal structure of Leishmania mexicana arginase in complex with inhibitor nor-NOHA

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	89.615, 89.615, 114.556
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	50.000 - 1.950
R-factor	0.1418
Rwork	0.142
R-free	0.20080
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	2.020
High resolution limit [Å]	1.950	1.950
Rmerge	0.053	0.526
Number of reflections	24840
<I/σ(I)>	28.964	2.917
Completeness [%]	99.4	98.1
Redundancy	4.7	4.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	298	1 uL protein solution (7.0 mg/mL delta-12-LmARG, 45 mM bicine, pH 8.5, 10 mM nor-NOHA, 90 uM manganese chloride, 4.5% v/v glycerol, 1.8 mM BME) + 1 uL precipitant solution (0.1 M MES, pH 6.0, 20% w/v PEG2000 MME) equilibrated against 100 uL precipitant solution using a Nanodrop NS-2 Stage crystallization robot on a 96-well sitting-drop plate (Innovadyne), VAPOR DIFFUSION, SITTING DROP, temperature 298K