4Q3V

Crystal structure of Schistosoma mansoni 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	2012-07-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 21 3
Unit cell lengths	178.392, 178.392, 178.392
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.477 - 2.700
R-factor	0.1698
Rwork	0.167
R-free	0.21670
Structure solution method	PHASER
Starting model (for MR)	4q3p
RMSD bond length	0.003
RMSD bond angle	0.883
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.3_1479))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.800
High resolution limit [Å]	2.700	5.810	2.700
Rmerge	0.158	0.080	0.655
Number of reflections	51489
<I/σ(I)>	10
Completeness [%]	98.8	94.8	99.7
Redundancy	3.9	4.2	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.1	277	4% v/v Tacsimate, pH 7.0, 12% w/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 277K