8UF6

Structure of Trek-1(K2P2.1) with ML336

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-D
Synchrotron site	APS
Beamline	23-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-11-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.9779
Spacegroup name	P 21 21 21
Unit cell lengths	66.953, 118.597, 130.873
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	14.900 - 2.900
R-factor	0.2687
Rwork	0.267
R-free	0.31320
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.830
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.20.1_4487)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	14.900	3.000
High resolution limit [Å]	2.900	2.900
Number of reflections	23483	16472
<I/σ(I)>	8.7
Completeness [%]	98.0
Redundancy	7.2
CC(1/2)	0.997	0.209

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	20-25% PEG4000, 200 mM KCl, 100mM HEPES pH 7.0-7.5, 1mM CdCl2