9BN7

X-ray crystal structure of TNFa-VNAR C4 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-C
Synchrotron site	APS
Beamline	24-ID-C
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-04-22
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.9792
Spacegroup name	C 2 2 21
Unit cell lengths	54.588, 89.452, 342.772
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	46.600 - 1.920
R-factor	0.2003
Rwork	0.198
R-free	0.24460
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond angle	11.967
Data reduction software	XDS
Data scaling software	STARANISO
Phasing software	PHASER
Refinement software	PHENIX ((1.20.1_4487: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	46.600	2.053
High resolution limit [Å]	1.916	1.916
Rmerge	0.099	0.833
Rmeas	0.046	0.429
Rpim	0.114	0.993
Number of reflections	48616	2432
<I/σ(I)>	8.8	1.8
Completeness [%]	89.3
Redundancy	5.3
CC(1/2)	0.997	0.563

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	RD22EH38, D5.1 0.1M MES, pH 6, 0.1M magnesium chloride, 8% w/v polyethylene glycol 6000