6GD4

Trypanosoma brucei PTR1 in complex with inhibitor 4c (F188)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE MASSIF-1
Synchrotron site	ESRF
Beamline	MASSIF-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-10-03
Detector	DECTRIS PILATUS3 2M
Wavelength(s)	0.96600
Spacegroup name	P 1 21 1
Unit cell lengths	74.720, 90.410, 82.890
Unit cell angles	90.00, 115.62, 90.00

Refinement procedure

Resolution	34.540 - 1.420
R-factor	0.17444
Rwork	0.174
R-free	0.19060
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jdc
RMSD bond length	0.010
RMSD bond angle	1.586
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	34.540	1.500
High resolution limit [Å]	1.420	1.420
Rmerge	0.057	0.353
Rmeas	0.070	0.431
Rpim	0.040	0.244
Number of reflections	183207	26845
<I/σ(I)>	9.9	3
Completeness [%]	98.1	98.6
Redundancy	2.6	2.7
CC(1/2)	0.997	0.895

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