5L8C

Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-039

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-03-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97623
Spacegroup name	C 1 2 1
Unit cell lengths	114.600, 115.130, 68.630
Unit cell angles	90.00, 108.12, 90.00

Refinement procedure

Resolution	57.060 - 2.010
R-factor	0.19748
Rwork	0.195
R-free	0.23748
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.014
RMSD bond angle	1.693
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.560	2.060
High resolution limit [Å]	2.010	2.010
Rmerge	0.094	1.203
Number of reflections	55896
<I/σ(I)>	9.6	1.3
Completeness [%]	99.4	99.4
Redundancy	3.4	3.4
CC(1/2)	0.997

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	277	20% PEG 3350, 0.4 M sodium formate, 0.3 M guanidine, 0.1 M MES