6GD0

Trypanosoma brucei PTR1 in complex with inhibitor 4g (F133)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I04-1
Synchrotron site	Diamond
Beamline	I04-1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2015-05-04
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.91730
Spacegroup name	P 1 21 1
Unit cell lengths	74.960, 91.120, 82.970
Unit cell angles	90.00, 115.90, 90.00

Refinement procedure

Resolution	67.430 - 1.740
R-factor	0.15599
Rwork	0.154
R-free	0.18998
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jdc
RMSD bond length	0.014
RMSD bond angle	1.728
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]	67.430	1.830
High resolution limit [Å]	1.740	1.740
Rmerge	0.064	0.275
Rmeas	0.074	0.324
Rpim	0.037	0.169
Number of reflections	102374	14739
<I/σ(I)>	15.3	6.2
Completeness [%]	99.6	98.8
Redundancy	3.9	3.8
CC(1/2)	0.998	0.889

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