6QGU

Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-1361

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	2016-09-12
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97622
Spacegroup name	C 1 2 1
Unit cell lengths	115.467, 114.814, 68.314
Unit cell angles	90.00, 108.23, 90.00

Refinement procedure

Resolution	57.400 - 1.770
R-factor	0.16124
Rwork	0.159
R-free	0.19521
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i15
RMSD bond length	0.010
RMSD bond angle	1.572
Data reduction software	XDS
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.400	1.800
High resolution limit [Å]	1.770	1.770
Rmerge	0.055	0.615
Rmeas	0.066	0.734
Rpim	0.035	0.397
Number of reflections	80974	4092
<I/σ(I)>	12.1	2.2
Completeness [%]	98.6	99.3
Redundancy	3.4	3.3
CC(1/2)	0.999	0.741

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 guanidine, 0.1 M MES pH 6.5