7TA6

Trimer-to-Monomer Disruption of Tumor Necrosis Factor-alpha (TNF-alpha) by unnatural alpha/beta-peptide-1

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	2019-12-12
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.03323
Spacegroup name	C 1 2 1
Unit cell lengths	143.774, 143.552, 76.888
Unit cell angles	90.00, 97.85, 90.00

Refinement procedure

Resolution	39.740 - 2.670
R-factor	0.2463
Rwork	0.245
R-free	0.27270
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1TNF_A
Data reduction software	XDS (Jan 31, 2020)
Data scaling software	Aimless (0.7.4)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	101.110	101.110	2.820
High resolution limit [Å]	2.670	8.450	2.670
Rmerge	0.117	0.052	1.789
Rmeas	0.127	0.057	1.931
Rpim	0.048	0.022	0.724
Total number of observations	298842	8943	44479
Number of reflections	43735	1411	6348
<I/σ(I)>	9.5	25.8	1.1
Completeness [%]	100.0	99.7	100
Redundancy	6.8	6.3	7
CC(1/2)	0.998	0.998	0.428

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	292	0.8 M potassium sodium tartrate, 0.1 M Tris HCl pH 8.5, 4% ethylene glycol