8DJ3

Caspase-7 bound to novel allosteric inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 4.2.2
Synchrotron site	ALS
Beamline	4.2.2
Temperature [K]	100
Detector technology	CMOS
Collection date	2021-01-12
Detector	RDI CMOS_8M
Wavelength(s)	1.8000
Spacegroup name	P 32 2 1
Unit cell lengths	88.958, 88.958, 183.411
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	47.890 - 3.200
R-factor	0.2052
Rwork	0.203
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1f1j
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	PHENIX (1.19.2_4158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	47.890	47.890	3.420
High resolution limit [Å]	3.200	9.050	3.200
Rmerge	0.044	0.025	0.116
Rmeas	0.054	0.031	0.144
Rpim	0.031	0.017	0.084
Total number of observations	24832	1122	4130
Number of reflections	11535	474	2021
<I/σ(I)>	15.2	26.5	5.8
Completeness [%]	81.0	70.1	79.6
Redundancy	2.2	2.4	2
CC(1/2)	0.998	0.998	0.984

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	1.9 M sodium formate, 0.1 M sodium citrate, pH 5.0-5.7