8F78

Compound 1 bound to procaspase-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	DIAMOND BEAMLINE I03
Synchrotron site	Diamond
Beamline	I03
Temperature [K]	100
Detector technology	PIXEL
Collection date	2020-10-06
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97628
Spacegroup name	P 61
Unit cell lengths	102.277, 102.277, 321.648
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	85.400 - 2.650
R-factor	0.16621
Rwork	0.164
R-free	0.20662
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.005
RMSD bond angle	1.363
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]	85.400	2.730
High resolution limit [Å]	2.650	2.650
Rmerge	0.057	0.593
Rmeas	0.058	0.616
Rpim	0.013	0.162
Total number of observations	1066294	54101
Number of reflections	53836	4028
<I/σ(I)>	31.3	4.1
Completeness [%]	97.7
Redundancy	19.8	13.4
CC(1/2)	1.000	0.977

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M HEPES pH 7; 8% w/v PEG 8000