4Q3R

Crystal structure of Schistosoma mansoni arginase in complex with inhibitor ABHDP

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	177.488, 177.488, 177.488
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.226 - 2.169
R-factor	0.176
Rwork	0.174
R-free	0.20640
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4q3p
RMSD bond length	0.008
RMSD bond angle	1.084
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	2.250
High resolution limit [Å]	2.169	4.670	2.169
Rmerge	0.165	0.077	1.196
Number of reflections	96529
<I/σ(I)>	11.9	40.8	2
Completeness [%]	98.3	100	92.5
Redundancy	17.7	22.2	10.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.5	277	0.15 M cesium chloride, 13% w/v PEG3350, pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K