3L9J

Selection of a novel highly specific TNFalpha antagonist: Insight from the crystal structure of the antagonist-TNFalpha complex

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	EMBL/DESY, HAMBURG BEAMLINE X12
Synchrotron site	EMBL/DESY, HAMBURG
Beamline	X12
Temperature [K]	100
Detector technology	CCD
Detector	MARRESEARCH
Wavelength(s)	0.81500
Spacegroup name	P 63 2 2
Unit cell lengths	83.905, 83.905, 149.172
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	41.950 - 2.100
R-factor	0.175
Rwork	0.173
R-free	0.21700
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1TNF for chain T and 1TN3 for chain C; For 1TN3 the randomized loops was removed from teh search model. These loop is 116-122 (loop 1) and 145-150 (loop 4)
RMSD bond length	0.016
RMSD bond angle	1.475
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASES
Refinement software	REFMAC (5.2.0019)

Data quality characteristics

	Overall
Low resolution limit [Å]	74.000
High resolution limit [Å]	2.100
Number of reflections	17855
Completeness [%]	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1M Tris, 0.35M MgAc, 20% 2-propanol, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K
1	VAPOR DIFFUSION, SITTING DROP	8	293	0.1M Tris, 0.35M MgAc, 20% 2-propanol, pH 8.0, VAPOR DIFFUSION, SITTING DROP, temperature 293K