5OML

Crystal structure of Trypanosoma Brucei PEX14 N-terminal domain in complex with small molecules 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)	1.033
Spacegroup name	P 1 21 1
Unit cell lengths	35.863, 116.368, 38.962
Unit cell angles	90.00, 101.46, 90.00

Refinement procedure

Resolution	20.000 - 1.500
R-factor	0.1776
Rwork	0.176
R-free	0.20210
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	5aon
RMSD bond length	0.027
RMSD bond angle	2.424
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	1.540
High resolution limit [Å]	1.500	6.710	1.500
Rmerge	0.053	0.039	0.728
Rmeas	0.067	0.048	0.926
Number of reflections	48921	1085	6429
<I/σ(I)>	9.04	20.53	1.33
Completeness [%]	95.6	97.7	88.9
Redundancy	2.501	2.594	2.48
CC(1/2)	0.996	0.994	0.548

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.22M Li2SO4 0.1M Tris-HCl pH8.5 29% PEG 4000