7KPB

Human TNF-alpha TNFR1 complex bound to conformationally selective antibody

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-F
Synchrotron site	APS
Beamline	21-ID-F
Temperature [K]	100
Detector technology	CCD
Collection date	2016-06-08
Detector	MARMOSAIC 300 mm CCD
Wavelength(s)	0.9787
Spacegroup name	P 41 21 2
Unit cell lengths	99.510, 99.510, 311.350
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	49.132 - 3.000
R-factor	0.2246
Rwork	0.223
R-free	0.25550
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	unpublished structure
RMSD bond length	0.003
RMSD bond angle	0.570
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	PHASER
Refinement software	PHENIX (dev_2443)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	3.080
High resolution limit [Å]	3.000	13.420	3.000
Rmerge	0.163	0.050	1.396
Rmeas	0.171	0.054	1.457
Number of reflections	32445	459	2333
<I/σ(I)>	13.95	32	2.06
Completeness [%]	99.9	96	100
Redundancy	12.1
CC(1/2)	0.996	0.995	0.714

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7	289	0.1M HEPES, pH7.0, 10% w/v PEG6,000 and cryo-protected in glycerol performed in 5-10-15% steps. Vapor diffusion, sitting drop, temperature 289K