4Q42

Crystal structure of Schistosoma mansoni arginase in complex with 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	2012-10-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 21 3
Unit cell lengths	178.447, 178.447, 178.447
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.492 - 2.051
R-factor	0.1756
Rwork	0.174
R-free	0.20770
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q3p
RMSD bond length	0.006
RMSD bond angle	0.934
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.5_2))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.130	0.063	0.790
Number of reflections	118020
<I/σ(I)>	14.1	31.3	3.8
Completeness [%]	100.0	100	100
Redundancy	12.4	12.1	12.4

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	crystal soaked in 50 mM L-ornithine, 0.1 M imidazole, pH 7.0, 14% w/v PEG20000 for one day, VAPOR DIFFUSION, SITTING DROP, temperature 277K