8RYK

IL-1beta in complex with macrocyclic peptide hit

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SLS BEAMLINE X10SA
Synchrotron site	SLS
Beamline	X10SA
Temperature [K]	100
Detector technology	PIXEL
Collection date	2019-07-13
Detector	DECTRIS PILATUS 6M
Wavelength(s)	1.000040
Spacegroup name	P 21 21 21
Unit cell lengths	58.777, 67.394, 80.219
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	47.410 - 1.800
R-factor	0.211
Rwork	0.209
R-free	0.24800
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.230
Data reduction software	XDS (Oct. 15, 2015)
Data scaling software	XSCALE (Oct. 15, 2015)
Phasing software	PHASER (2.8.2)
Refinement software	BUSTER (2.11.7)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	51.601	51.601	1.850
High resolution limit [Å]	1.800	8.050	1.800
Rmerge	0.102	0.025	1.740
Rmeas	0.111	0.028	1.901
Number of reflections	30169	396	2201
<I/σ(I)>	10.5	38.27	1.11
Completeness [%]	99.8	100	99.9
Redundancy	6.5		6.2
CC(1/2)	0.999	1.000	0.584

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	293	0.1M citrate pH 5.0, 1.6M ammonium sulfate