8F9D

Compound 21 bound to procaspase-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-ID
Synchrotron site	APS
Beamline	19-ID
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-07-31
Detector	DECTRIS PILATUS3 X 6M
Wavelength(s)	0.979180
Spacegroup name	P 61
Unit cell lengths	101.529, 101.529, 321.926
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.460 - 2.650
R-factor	0.1951
Rwork	0.193
R-free	0.22940
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.519
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]	48.410	2.730
High resolution limit [Å]	2.650	2.650
Rmerge	0.154	1.685
Rmeas	0.159	1.740
Rpim	0.040	0.431
Total number of observations	852492	72174
Number of reflections	54317	4446
<I/σ(I)>	15.2	1.8
Completeness [%]	99.9
Redundancy	15.7	16.2
CC(1/2)	0.999	0.886

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