5L8Y

Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-937

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-10-31
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	C 1 2 1
Unit cell lengths	112.820, 115.940, 68.510
Unit cell angles	90.00, 107.43, 90.00

Refinement procedure

Resolution	57.970 - 2.140
R-factor	0.18259
Rwork	0.181
R-free	0.21684
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.012
RMSD bond angle	1.461
Data reduction software	XDS
Data scaling software	Aimless
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.970	2.200
High resolution limit [Å]	2.140	2.140
Rmerge	0.057	0.578
Number of reflections	45186
<I/σ(I)>	13.4	2.2
Completeness [%]	97.7	98.1
Redundancy	3.3	3.1
CC(1/2)	0.998

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