6HNR

Trypanosoma brucei PTR1 in complex with the triazine inhibitor 1 (F217)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I02
Synchrotron site	Diamond
Beamline	I02
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-07-09
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	74.787, 90.449, 82.727
Unit cell angles	90.00, 115.52, 90.00

Refinement procedure

Resolution	66.320 - 1.580
R-factor	0.17374
Rwork	0.172
R-free	0.20872
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jdc
RMSD bond length	0.013
RMSD bond angle	2.023
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0232)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	67.490	1.670
High resolution limit [Å]	1.580	1.580
Rmerge	0.082	0.477
Rmeas	0.099	0.582
Rpim	0.054	0.326
Number of reflections	131112	18783
<I/σ(I)>	7.3	2
Completeness [%]	96.6	95
Redundancy	2.7	2.6
CC(1/2)	0.994	0.842

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	294	2-2.5 M sodium acetate, 0.1 M sodium citrate, pH5