8Z8M

Crystal structure of human TNF alpha in complex with TNF30(VHH) domain of ozoralizumab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL32XU
Synchrotron site	SPring-8
Beamline	BL32XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2023-07-29
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.00000
Spacegroup name	P 1 21 1
Unit cell lengths	56.030, 121.160, 123.610
Unit cell angles	90.00, 94.58, 90.00

Refinement procedure

Resolution	45.790 - 2.590
R-factor	0.2112
Rwork	0.209
R-free	0.26876
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.472
Data reduction software	XDS
Data scaling software	XDS
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0267)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.790	2.750
High resolution limit [Å]	2.590	2.590
Number of reflections	50898	8380
<I/σ(I)>	7.32
Completeness [%]	99.3
Redundancy	4.2
CC(1/2)	0.991	0.531

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	6.5	293	0.03M Diethylene glycol; 0.03M Triethylene glycol; 0.03M Tetraethylene glycol; 0.03M Pentaethylene glycol 0.05M Sodium HEPES; 0.05M MOPS pH7.5 12.5% v/v MPD; 12.5% PEG 1000; 12.5% w/v PEG 3350