8F98

Compound 8 bound to procaspase-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	PETRA III, DESY BEAMLINE P11
Synchrotron site	PETRA III, DESY
Beamline	P11
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-03-23
Detector	DECTRIS EIGER2 X 16M
Wavelength(s)	1.03320
Spacegroup name	P 61
Unit cell lengths	101.762, 101.762, 321.897
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.560 - 2.700
R-factor	0.19436
Rwork	0.192
R-free	0.23470
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.500
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]	48.510	2.780
High resolution limit [Å]	2.700	2.700
Rmerge	0.142	1.513
Rmeas	0.146	1.556
Rpim	0.034	0.365
Total number of observations	916607	81334
Number of reflections	51597	4479
<I/σ(I)>	17.5	2.2
Completeness [%]	100.0
Redundancy	17.8	18.2
CC(1/2)	0.999	0.903

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