6GXQ

Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1335

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	2018-02-16
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91587
Spacegroup name	C 1 2 1
Unit cell lengths	114.876, 114.424, 68.232
Unit cell angles	90.00, 108.36, 90.00

Refinement procedure

Resolution	57.280 - 1.960
R-factor	0.2021
Rwork	0.200
R-free	0.24379
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i15
RMSD bond length	0.008
RMSD bond angle	1.247
Data reduction software	DIALS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	64.760	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.098	0.704
Rmeas	0.117	0.838
Rpim	0.063	0.450
Number of reflections	59811	4410
<I/σ(I)>	6	1.3
Completeness [%]	99.8	99.9
Redundancy	3.3	3.3
CC(1/2)	0.992	0.595

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 pH 6.5