9QDK

Trypanosoma brucei PTR1 in complex with fragment L330 and compound F46

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-18
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.0000
Spacegroup name	P 1 21 1
Unit cell lengths	74.505, 89.298, 82.629
Unit cell angles	90.00, 115.65, 90.00

Refinement procedure

Resolution	41.740 - 1.900
R-factor	0.17299
Rwork	0.171
R-free	0.21673
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.475
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	44.650	2.000
High resolution limit [Å]	1.900	1.900
Rmerge	0.089	0.563
Rmeas	0.108	0.687
Rpim	0.061	0.389
Number of reflections	76418	11160
<I/σ(I)>	8.5	2
Completeness [%]	99.5
Redundancy	3	3
CC(1/2)	0.997	0.827

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		294	2-2.5 M sodium acetate, 0.1 M sodium citrate, pH5