7A28

Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-617

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	2015-12-10
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.92819
Spacegroup name	C 1 2 1
Unit cell lengths	116.990, 116.530, 69.150
Unit cell angles	90.00, 108.58, 90.00

Refinement procedure

Resolution	80.330 - 1.890
R-factor	0.1756
Rwork	0.174
R-free	0.20230
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i15
RMSD bond length	0.008
RMSD bond angle	1.575
Data reduction software	xia2
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	80.330	1.940
High resolution limit [Å]	1.890	1.890
Rmerge	0.084	1.289
Rmeas	0.100	1.539
Rpim	0.053	0.830
Number of reflections	69296	5104
<I/σ(I)>	10.3
Completeness [%]	98.8	98.8
Redundancy	3.4	3.3
CC(1/2)	0.997	0.476

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