8DGZ

Caspase-7 bound to substrate mimic and allosteric inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 24-ID-E
Synchrotron site	APS
Beamline	24-ID-E
Temperature [K]	100
Detector technology	PIXEL
Collection date	2022-02-13
Detector	DECTRIS EIGER X 16M
Wavelength(s)	.98
Spacegroup name	P 32 2 1
Unit cell lengths	89.045, 89.045, 183.623
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.940 - 2.800
R-factor	0.2344
Rwork	0.233
R-free	0.25350
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f1j
Data reduction software	XDS
Data scaling software	Aimless
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.940	47.940	2.950
High resolution limit [Å]	2.800	8.850	2.800
Rmerge	0.105	0.041	2.419
Rmeas	0.111	0.044	2.545
Rpim	0.036	0.015	0.784
Total number of observations	211549	6239	31917
Number of reflections	21470	772	3056
<I/σ(I)>	15	43.8	0.9
Completeness [%]	99.9	99.5	100
Redundancy	9.9	8.1	10.4
CC(1/2)	0.999	0.999	0.554

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	295	0.1 M sodium citrate and 2.1 M sodium formate