7TA3

Trimer-to-Monomer Disruption of Tumor Necrosis Factor-alpha (TNF-alpha) by alpha-peptide-3

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-10-18
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12713
Spacegroup name	P 43 21 2
Unit cell lengths	86.560, 86.560, 143.730
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.280 - 2.500
R-factor	0.249
Rwork	0.246
R-free	0.27670
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1TNF_A
Data reduction software	XDS (Mar 15, 2019)
Data scaling software	XSCALE (Mar 15, 2019)
Phasing software	PHASER (2.8.3)
Refinement software	PHENIX (1.19.2)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	43.280	43.280	2.570
High resolution limit [Å]	2.500	11.180	2.500
Rmerge	0.111	0.042	1.850
Rmeas	0.113	0.043	1.886
Total number of observations	518383
Number of reflections	19636	278	1423
<I/σ(I)>	20.51	54.84	1.46
Completeness [%]	99.9	97.2	100
Redundancy	26.4	19.626	26.543
CC(1/2)	1.000	1.000	0.868

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	293	1.5M ammonium sulfate, 0.1 M tris HCL pH 8.5, 12% glycerol