6GCL

Trypanosoma brucei PTR1 in complex with inhibitor 3a (F020)

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	2014-10-18
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	0.97949
Spacegroup name	P 1 21 1
Unit cell lengths	74.870, 91.060, 83.080
Unit cell angles	90.00, 115.92, 90.00

Refinement procedure

Resolution	33.260 - 1.950
R-factor	0.19147
Rwork	0.189
R-free	0.24337
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jdc
RMSD bond length	0.018
RMSD bond angle	1.976
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]	33.260	2.060
High resolution limit [Å]	1.950	1.950
Rmerge	0.070	0.474
Rmeas	0.085	0.575
Rpim	0.047	0.322
Number of reflections	72963	10625
<I/σ(I)>	8.1
Completeness [%]	99.8	99.9
Redundancy	3.1	3
CC(1/2)	0.998	0.901

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