6BI9

Crystal Structure of Purine Nucleoside Phosphorylase Isoform 2 from Schistosoma mansoni in complex with 1,2,5-trimethyl-1H-pyrrole-3-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-07-20
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9282
Spacegroup name	P 21 3
Unit cell lengths	100.250, 100.250, 100.250
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	57.879 - 1.590
R-factor	0.1707
Rwork	0.170
R-free	0.19070
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5cxq
RMSD bond length	0.011
RMSD bond angle	1.145
Data reduction software	xia2
Data scaling software	XDS
Phasing software	PHENIX
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.880	1.630
High resolution limit [Å]	1.590	1.590
Rmerge	0.079
Number of reflections	45287	3263
<I/σ(I)>	15.6	1.3
Completeness [%]	100.0	100
Redundancy	11.7	11.6
CC(1/2)	1.000

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6.5	293.15	0.2 M Ammonium Acetate , 0.1 M Bis-Tris, PEG 3350