8RZB

IL-1beta in complex with covalent DEL hit

This is a non-PDB format compatible entry.

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	2019-12-18
Detector	DECTRIS EIGER2 S 16M
Wavelength(s)	1.000040
Spacegroup name	P 1
Unit cell lengths	53.479, 56.407, 67.792
Unit cell angles	72.88, 71.80, 84.32

Refinement procedure

Resolution	48.000 - 1.836
R-factor	0.2238
Rwork	0.223
R-free	0.24090
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.080
Data reduction software	autoPROC (1.1.7)
Data scaling software	Aimless
Phasing software	PHASER (2.8.2)
Refinement software	BUSTER (2.11.7 (3-OCT-2019))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.000	1.868
High resolution limit [Å]	1.836	1.836
Rmerge	0.050	1.948
Rmeas	0.062	2.405
Rpim	0.036	1.392
Number of reflections	57259	2866
<I/σ(I)>	7.9	0.6
Completeness [%]	91.1	91.6
Redundancy	2.8	2.8
CC(1/2)	0.998	0.368

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	4.2	293	0.2M sodium chloride, 0.1M citrate-phosphate buffer pH 4.2, 20% PEG 8,000