6S6R

First crystal structure of parasitic PEX14 in complex with a fragment molecule 1H-indole-7-carboxylic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-25
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 41 21 2
Unit cell lengths	43.306, 43.306, 80.942
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.184 - 1.580
R-factor	0.189694410404
Rwork	0.187
R-free	0.23480
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.006
RMSD bond angle	0.768
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.10.1_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	43.306	1.588
High resolution limit [Å]	1.580	1.580
Rmeas	0.074
Number of reflections	10965	10965
<I/σ(I)>	16.93
Completeness [%]	98.4
Redundancy	8.22
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M ammonium sulphate, 50% PEG 8000, 5% glycerol