8F99

Compound 10 bound to procaspase-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 5.0.2
Synchrotron site	ALS
Beamline	5.0.2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-12-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000050
Spacegroup name	P 61
Unit cell lengths	101.481, 101.481, 321.539
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.900 - 2.860
R-factor	0.2023
Rwork	0.200
R-free	0.24641
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.425
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]	45.860	2.970
High resolution limit [Å]	2.860	2.860
Rmerge	0.256	1.730
Rmeas	0.264	1.788
Rpim	0.067	0.449
Total number of observations	669103	71989
Number of reflections	43163	4550
<I/σ(I)>	10.6	1.9
Completeness [%]	100.0
Redundancy	15.5	15.8
CC(1/2)	0.997	0.834

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