6RT2

Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules designed to investigate the water envelope

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-14
Detector	DECTRIS PILATUS 6M-F
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	35.780, 115.520, 38.870
Unit cell angles	90.00, 101.39, 90.00

Refinement procedure

Resolution	20.000 - 1.300
R-factor	0.1627
Rwork	0.161
R-free	0.18890
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5aon
RMSD bond length	0.037
RMSD bond angle	3.125
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]	20.000	20.000	1.350
High resolution limit [Å]	1.300	10.000	1.300
Rmerge	0.028	0.021	0.468
Rmeas	0.035	0.026	0.577
Total number of observations	365510
Number of reflections	145521	327	15874
<I/σ(I)>	14.55	41.27	1.81
Completeness [%]	96.8	95.1	98.4
Redundancy	2.512	2.56	2.406
CC(1/2)	0.999	0.998	0.824

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		298	0.2M Na2SO4, 0.1 M Bis-Tris propane pH 7.5, 20% (w/v) PEG 3350