4G6J

Crystal structure of human IL-1beta in complex with the therapeutic antibody binding fragment of canakinumab

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X06SA
Synchrotron site	SLS
Beamline	X06SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-03-09
Detector	PSI PILATUS 6M
Wavelength(s)	0.91
Spacegroup name	P 21 21 21
Unit cell lengths	81.061, 37.300, 189.418
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	39.360 - 2.030
R-factor	0.227
Rwork	0.226
R-free	0.25190
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1pz5 3bkj 1too
RMSD bond length	0.007
RMSD bond angle	1.020
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.11.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	94.700	2.100
High resolution limit [Å]	2.000	2.000
Rmerge	0.108	0.108
Number of reflections	38275
<I/σ(I)>	12.1	2.3
Completeness [%]	98.8	93.5
Redundancy	5.3	5.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.5	293	17.2% w/v PEG 3350 and 0.14M tri-sodium citrate, 24% w/v PEG 3350, pH 4.5, VAPOR DIFFUSION, SITTING DROP, temperature 293K