6GCQ

Trypanosoma brucei PTR1 in complex with inhibitor 2b (F192)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04
Synchrotron site	Diamond
Beamline	I04
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-10-21
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97950
Spacegroup name	P 1 21 1
Unit cell lengths	74.664, 89.905, 82.855
Unit cell angles	90.00, 115.53, 90.00

Refinement procedure

Resolution	53.970 - 1.580
R-factor	0.17615
Rwork	0.174
R-free	0.20733
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jdc
RMSD bond length	0.016
RMSD bond angle	1.919
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0222)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.490	1.670
High resolution limit [Å]	1.580	1.580
Rmerge	0.043	0.381
Rmeas	0.057	0.494
Rpim	0.029	0.249
Number of reflections	134608	19497
<I/σ(I)>	12.4	2.5
Completeness [%]	99.7	99.3
Redundancy	3.8	3.8
CC(1/2)	0.999	0.918

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	297	2-2.5 M sodium acetate, 0.1 M sodium citrate, pH5