6RX0

Trypanosoma brucei PTR1 (TbPTR1) in complex with inhibitor 3 (NMT-C0013)

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	74.854, 90.502, 82.951
Unit cell angles	90.00, 115.77, 90.00

Refinement procedure

Resolution	57.610 - 1.200
R-factor	0.12885
Rwork	0.128
R-free	0.15245
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5jdc
RMSD bond length	0.011
RMSD bond angle	1.605
Data reduction software	MOSFLM
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	57.610	1.260
High resolution limit [Å]	1.200	1.200
Rmerge	0.045	0.350
Rmeas	0.054	0.435
Rpim	0.030	0.254
Number of reflections	280144	40533
<I/σ(I)>	10.6	2.5
Completeness [%]	90.5	89.8
Redundancy	2.6	2.5
CC(1/2)	0.999	0.867

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