6FDW

Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-356

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	2017-02-08
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	111.690, 119.260, 67.970
Unit cell angles	90.00, 108.38, 90.00

Refinement procedure

Resolution	33.910 - 1.960
R-factor	0.19221
Rwork	0.190
R-free	0.23697
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i15
RMSD bond length	0.017
RMSD bond angle	1.796
Data reduction software	XDS
Data scaling software	Aimless (0.5.31)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	33.910	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.046	0.937
Rmeas	0.055	1.110
Rpim	0.030	0.589
Number of reflections	60184	4487
<I/σ(I)>	13.6	1.4
Completeness [%]	99.5	99.8
Redundancy	3.4	3.4
CC(1/2)	0.999	0.604

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