7WR6

Crystal structure of ADP-riboxanated caspase-4 in complex with Af1521

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRF BEAMLINE BL19U1
Synchrotron site	SSRF
Beamline	BL19U1
Temperature [K]	93
Detector technology	PIXEL
Collection date	2018-03-19
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.97853
Spacegroup name	P 21 21 21
Unit cell lengths	42.143, 59.920, 187.820
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	38.450 - 1.960
R-factor	0.198
Rwork	0.196
R-free	0.22830
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	2bfq 7wr0
RMSD bond length	0.003
RMSD bond angle	0.514
Data reduction software	XDS
Data scaling software	XDS
Phasing software	PHASER
Refinement software	PHENIX (1.17.1_3660)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	38.450	2.010
High resolution limit [Å]	1.960	1.960
Rmerge	0.062	0.662
Rmeas	0.064	0.690
Number of reflections	34358	2364
<I/σ(I)>	24.49	3.92
Completeness [%]	97.7	92
Redundancy	12.88
CC(1/2)	0.999	0.936

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	9	293	27% PEG 3350, 0.05M CAPSO pH 9.0