6NCO

Fragment-based Discovery of an apoE4 Stabilizer

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-02-07
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000
Spacegroup name	P 21 21 21
Unit cell lengths	40.960, 52.870, 86.440
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	33.462 - 1.707
R-factor	0.1944
Rwork	0.193
R-free	0.22000
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1gs9
RMSD bond length	0.007
RMSD bond angle	1.293
Data scaling software	autoPROC
Phasing software	PHASER
Refinement software	PHENIX ((1.14_3260: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.105	1.737
High resolution limit [Å]	1.707	1.707
Rmerge	0.053	0.469
Number of reflections	20917	972
<I/σ(I)>	17.6	2.1
Completeness [%]	99.5	98.1
Redundancy	5.8	3.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		296	20% w/v Polyethylene glycol monomethyl ether mesylate 5,000; 0.1M Bis-Tris buffer at pH6.5