6FDS

Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-226

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	2015-04-16
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97625
Spacegroup name	C 1 2 1
Unit cell lengths	112.720, 120.170, 68.170
Unit cell angles	90.00, 108.05, 90.00

Refinement procedure

Resolution	79.980 - 2.200
R-factor	0.1954
Rwork	0.193
R-free	0.23959
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i15
RMSD bond length	0.014
RMSD bond angle	1.612
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.22)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	79.980	2.320
High resolution limit [Å]	2.200	2.200
Rmerge	0.050	0.364
Rmeas	0.062	0.447
Rpim	0.035	0.256
Number of reflections	43570	6345
<I/σ(I)>	10.1	2.5
Completeness [%]	99.5	99.7
Redundancy	2.8	2.9
CC(1/2)	0.998	0.902

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