8F9B

Compound 19 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	2021-04-29
Detector	DECTRIS EIGER2 XE 16M
Wavelength(s)	0.97625
Spacegroup name	P 61
Unit cell lengths	101.940, 101.940, 321.980
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	52.080 - 2.650
R-factor	0.19472
Rwork	0.193
R-free	0.23031
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.553
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]	52.030	2.730
High resolution limit [Å]	2.650	2.650
Rmerge	0.111	0.961
Rmeas	0.115	0.996
Rpim	0.031	0.256
Total number of observations	729332	65689
Number of reflections	54770	4511
<I/σ(I)>	15.4	2.3
Completeness [%]	100.0
Redundancy	13.3	14.6
CC(1/2)	0.999	0.941

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP		277	0.1 M HEPES pH 7, 6% w/v PEG 8000