9OJO

Crystal structure of TNF alpha in complex with compound 1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 17-ID
Synchrotron site	APS
Beamline	17-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-07-24
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.0
Spacegroup name	P 21 21 21
Unit cell lengths	52.669, 80.173, 92.248
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	60.510 - 1.358
R-factor	0.2008
Rwork	0.200
R-free	0.21710
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.030
Data reduction software	autoPROC
Data scaling software	autoPROC
Phasing software	MOLREP
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	60.513	1.382
High resolution limit [Å]	1.358	1.358
Number of reflections	83658	4059
<I/σ(I)>	11.3
Completeness [%]	98.6
Redundancy	6.7
CC(1/2)	0.999	0.335

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	8.5	296	30% (w/v) PEG 1000, 0.1M Tris pH 8.5