6FRD

Crystal structure of T. brucei PDE-B1 catalytic domain with inhibitor NPD-637

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	2012-03-17
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.9173
Spacegroup name	C 1 2 1
Unit cell lengths	113.980, 113.480, 68.220
Unit cell angles	90.00, 107.89, 90.00

Refinement procedure

Resolution	56.740 - 2.200
R-factor	0.171
Rwork	0.169
R-free	0.20859
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i15
RMSD bond length	0.014
RMSD bond angle	1.622
Data reduction software	XDS
Data scaling software	SCALA (3.3.20)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0189)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	56.740	2.260
High resolution limit [Å]	2.200	2.200
Rmerge	0.069	0.549
Rmeas	0.100	0.760
Rpim	0.053	0.402
Number of reflections	40120	2673
<I/σ(I)>	11	2
Completeness [%]	95.9	87.1
Redundancy	3.5	3.5

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