5M2I

Structure of human Tumor Necrosis Factor (TNF) in complex with the Llama VHH1

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-1
Synchrotron site	ESRF
Beamline	ID14-1
Temperature [K]	100
Detector technology	CCD
Collection date	2005-10-18
Detector	ADSC QUANTUM 4
Wavelength(s)	0.93100
Spacegroup name	P 21 21 21
Unit cell lengths	110.330, 117.410, 141.890
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.680 - 2.150
R-factor	0.2083
Rwork	0.207
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1tnf
RMSD bond length	0.008
RMSD bond angle	1.170
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	MOLREP
Refinement software	BUSTER (2.10.1)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.210
High resolution limit [Å]	2.150	2.150
Rmerge	0.127	1.110
Number of reflections	100770
<I/σ(I)>	8.8	1.5
Completeness [%]	99.5	95.6
Redundancy	4.15	4
CC(1/2)	0.997	0.720

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.5	293	mixed 100 nL of protein 8 mg per ml in HEPES 10 mM pH 7.0 with 100 nL of precipitant solution containing 20% PEG3000 and 0.2M NaCl and 0.1M HEPES at pH 7.5.