6TBX

Trypanosoma brucei PTR1 (TbPTR1) in complex with a tricyclic-based inhibitor

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
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	74.677, 90.779, 82.810
Unit cell angles	90.00, 115.65, 90.00

Refinement procedure

Resolution	41.830 - 1.300
R-factor	0.1277
Rwork	0.126
R-free	0.15940
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jdc
RMSD bond length	0.013
RMSD bond angle	1.842
Data reduction software	iMOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.390	1.370
High resolution limit [Å]	1.300	1.300
Rmerge	0.069	0.447
Rmeas	0.094	0.640
Rpim	0.053	0.370
Number of reflections	234209	33331
<I/σ(I)>	8.3	2.4
Completeness [%]	96.2	94.1
Redundancy	3	2.8
CC(1/2)	0.989	0.803

Crystallization Conditions

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