8F9C

Compound 20 bound to procaspase-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 23-ID-B
Synchrotron site	APS
Beamline	23-ID-B
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-06-10
Detector	DECTRIS EIGER X 16M
Wavelength(s)	1.03316
Spacegroup name	P 61
Unit cell lengths	101.423, 101.423, 321.949
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.890 - 2.800
R-factor	0.19461
Rwork	0.193
R-free	0.23059
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.482
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]	45.990	2.900
High resolution limit [Å]	2.800	2.800
Rmerge	0.271	2.035
Rmeas	0.278	2.083
Rpim	0.060	0.441
Total number of observations	985638	100151
Number of reflections	45942	4506
<I/σ(I)>	10.9	2
Completeness [%]	99.9
Redundancy	21.5	22.2
CC(1/2)	0.998	0.979

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