4Q3U

Crystal structure of Schistosoma mansoni 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	2014-03-24
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 21 3
Unit cell lengths	178.318, 178.318, 178.318
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.457 - 2.500
R-factor	0.1767
Rwork	0.174
R-free	0.22520
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q3p
RMSD bond length	0.008
RMSD bond angle	1.093
Data reduction software	HKL-2000
Data scaling software	HKL-3000
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	2.590
High resolution limit [Å]	2.500	5.380	2.500
Rmerge	0.118	0.075	0.715
Number of reflections	61734
<I/σ(I)>	13.5	29.9	2
Completeness [%]	94.4	100	87
Redundancy	6.3	11.6	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M L-proline, 0.1 M HEPES, pH 7.5, 10% w/v PEG3350, VAPOR DIFFUSION, SITTING DROP, temperature 277K