9DJW

X-ray crystal structure of TNFa-VNAR D1 complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, EMBL c/o DESY BEAMLINE P14 (MX2)
Synchrotron site	PETRA III, EMBL c/o DESY
Beamline	P14 (MX2)
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-10-22
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	0.984
Spacegroup name	P 1 21 1
Unit cell lengths	112.320, 218.127, 236.485
Unit cell angles	90.00, 96.28, 90.00

Refinement procedure

Resolution	109.060 - 3.430
R-factor	0.2332
Rwork	0.230
R-free	0.28850
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.004
RMSD bond angle	0.922
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX ((1.21.2_5419: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	109.302	3.510
High resolution limit [Å]	3.310	3.310
Rmerge	0.579	2.725
Number of reflections	155984	1043
<I/σ(I)>	3.23
Completeness [%]	92.8
Redundancy	3.5	1.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		291	19 % PEG 8000, 0.2 M ammonium sulphate and 0.1 M MES pH 6.0