6RX6

Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 4 (NMT-C0026)

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)	0.91731
Spacegroup name	P 1 21 1
Unit cell lengths	74.760, 90.640, 82.960
Unit cell angles	90.00, 115.74, 90.00

Refinement procedure

Resolution	45.320 - 1.110
R-factor	0.1157
Rwork	0.115
R-free	0.13203
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jdc
RMSD bond length	0.011
RMSD bond angle	1.705
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.320	1.170
High resolution limit [Å]	1.110	1.110
Rmerge	0.053	0.365
Rmeas	0.061	0.420
Rpim	0.029	0.205
Number of reflections	370494	52475
<I/σ(I)>	12.6	3.7
Completeness [%]	94.8	92
Redundancy	4.1	4
CC(1/2)	0.998	0.901

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5	294	2-2.5 M sodium acetate, 0.1 M sodium citrate, pH5