6PZP

Crystal structure of caspase-1 in complex with VX-765

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS-II BEAMLINE 17-ID-2
Synchrotron site	NSLS-II
Beamline	17-ID-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-08-13
Detector	DECTRIS EIGER X 9M
Wavelength(s)	0.92010
Spacegroup name	P 43 21 2
Unit cell lengths	63.605, 63.605, 162.107
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.885 - 1.940
R-factor	0.1702
Rwork	0.167
R-free	0.20790
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	6bz9
RMSD bond length	0.007
RMSD bond angle	0.842
Data reduction software	XDS
Data scaling software	XDS
Refinement software	PHENIX (1.12_2829)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.890	1.990
High resolution limit [Å]	1.935	1.940
Rmerge	0.082	1.197
Number of reflections	25637	1727
<I/σ(I)>	19.7	1.7
Completeness [%]	99.4	93
Redundancy	14.2	13
CC(1/2)	0.999	0.812

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.2 M sodium formate, 20% w/v PEG3350