3U40

Crystal structure of a purine nucleoside phosphorylase from Entamoeba histolytica bound to adenosine

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2011-09-29
Detector	RAYONIX MX-225
Wavelength(s)	0.97949
Spacegroup name	P 21 21 21
Unit cell lengths	86.277, 101.202, 167.264
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 2.050
R-factor	0.1818
Rwork	0.180
R-free	0.21860
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3tl6
RMSD bond length	0.012
RMSD bond angle	1.522
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	PHASER (2.3.0)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	2.120
High resolution limit [Å]	2.050	4.420	2.050
Rmerge	0.104	0.049	0.510
Number of reflections	90147
<I/σ(I)>	16	33.1	2.3
Completeness [%]	97.9	99.9	84.4
Redundancy	6.6	7.3	3.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	289	EnhiA.01033.a.MB1 PW30572 at 22 mg/mL with 10 mM adenosine against PACT screen condition E5: 0.2 M sodium nitrate, 20% PEG3350, cryoprotectant: 25% ethylene glycol, crystal tracking ID 225630e5, pH 7.5, VAPOR DIFFUSION, SITTING DROP, temperature 289K