6S7M

Structure of parasitic PEX14 in complex with a benzo[b]thiophene-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	2018-06-22
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9184
Spacegroup name	P 1 21 1
Unit cell lengths	79.786, 39.712, 81.100
Unit cell angles	90.00, 90.08, 90.00

Refinement procedure

Resolution	39.890 - 1.758
R-factor	0.232337321952
Rwork	0.230
R-free	0.26712
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.736
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]	39.893	1.767
High resolution limit [Å]	1.758	1.758
Number of reflections	49925	7928
<I/σ(I)>	14.68
Completeness [%]	97.6
Redundancy	3.7
CC(1/2)	0.990

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		291	0.17 M ammonium acetate, 0.085 M sodium citrate pH 5.6, 25.5% PEG4000, 15% glycerol