8FBV

Compound 7 bound to procaspase-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-D
Synchrotron site	APS
Beamline	21-ID-D
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-21
Detector	DECTRIS EIGER X 9M
Wavelength(s)	1.12713
Spacegroup name	P 61
Unit cell lengths	101.570, 101.570, 321.260
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.420 - 2.860
R-factor	0.19047
Rwork	0.189
R-free	0.22086
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.379
Data reduction software	XDS
Data scaling software	Aimless (0.7.7)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0238)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	48.420	3.010
High resolution limit [Å]	2.850	2.850
Rmerge	0.195	0.683
Rmeas	0.202	0.719
Rpim	0.052	0.223
Total number of observations	402198	2895
Number of reflections	26346	284
<I/σ(I)>	11.9	3.3
Completeness [%]	60.8
Redundancy	15.3	10.2
CC(1/2)	0.998	0.950

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M HEPES pH 7, 4% w/v PEG 8000