4Q3T

Crystal structure of Schistosoma mansoni arginase in complex with inhibitor 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	2012-07-26
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.075
Spacegroup name	P 21 3
Unit cell lengths	177.762, 177.762, 177.762
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.302 - 2.142
R-factor	0.1778
Rwork	0.176
R-free	0.20900
Structure solution method	PHASER
Starting model (for MR)	4q3p
RMSD bond length	0.004
RMSD bond angle	0.886
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((phenix.refine: 1.8.2_1309))

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.220
High resolution limit [Å]	2.140	4.610	2.140
Rmerge	0.150	0.067	0.883
Number of reflections	102397
<I/σ(I)>	12	26.6	2
Completeness [%]	99.9	100	99.6
Redundancy	5.9	6.8	5.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	277	0.2 M potassium sodium tartrate tetrahydrate, 0.1 M Bis-Tris, pH 6.5, 10% w/v PEG10000, VAPOR DIFFUSION, SITTING DROP, temperature 277K