5IZC

Trypanosoma brucei PTR1 in complex with inhibitor F032

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-12-18
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1.000
Spacegroup name	P 1 21 1
Unit cell lengths	74.630, 89.443, 82.645
Unit cell angles	90.00, 115.87, 90.00

Refinement procedure

Resolution	74.360 - 1.920
R-factor	0.1633
Rwork	0.161
R-free	0.20570
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4wcd
RMSD bond length	0.019
RMSD bond angle	2.021
Data reduction software	iMOSFLM
Data scaling software	SCALA (3.3.21)
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0103)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	74.364	44.722	2.020
High resolution limit [Å]	1.920	6.070	1.920
Rmerge		0.035	0.333
Rmeas	0.108
Rpim	0.061
Total number of observations	217984
Number of reflections	73011
<I/σ(I)>	7.7	8	2
Completeness [%]	98.0	99.5	96.9
Redundancy	3	3.2	3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		293	TbPTR1 6-10 mg/mL in 20 mM Tris-HCl pH 7.5 and 10 mM DTT or BME) and precipitant (1.5-2.5 M Sodium Acetate and 0.1 M Sodium Citrate pH 5)