6SPT

High resolution crystal structure of N-terminal domain of PEX14 from Trypanosoma brucei in complex with the fist compound with sub-micromolar trypanocidal activity

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-02-06
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 32 2 1
Unit cell lengths	45.935, 45.935, 63.733
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.780 - 1.200
R-factor	0.1106
Rwork	0.108
R-free	0.15240
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.028
RMSD bond angle	2.670
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	REFMAC (5.8.0135)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	39.780	39.780	1.300
High resolution limit [Å]	1.200	20.000	1.200
Rmerge	0.072	0.034	0.291
Rmeas	0.082	0.040	0.345
Total number of observations	91713
Number of reflections	23334	6	4499
<I/σ(I)>	9.42	17.59	2.97
Completeness [%]	93.7	75	86.3
Redundancy	3.93	2.167	3.367
CC(1/2)	0.996	1.000	0.890

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		298	0.2M MgCl2, 0.1 M Tris pH 8, 20% (w/v) PEG 6000