4Q40

Crystal structure of Schistosoma mansoni arginase in complex with L-valine

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	177.808, 177.808, 177.808
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.315 - 1.831
R-factor	0.1751
Rwork	0.174
R-free	0.19460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q3p
RMSD bond length	0.007
RMSD bond angle	1.026
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	1.900
High resolution limit [Å]	1.830	3.940	1.830
Rmerge	0.099	0.052	0.813
Number of reflections	163491
<I/σ(I)>	14.1	22.1	2.1
Completeness [%]	99.9	99.8	99.9
Redundancy	5	4.9	5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	277	crystal soaked in 50 mM L-valine, 14% PEG20000, 0.1 M imidazole, pH 7.0, VAPOR DIFFUSION, SITTING DROP, temperature 277K