8F97

Compound 5 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	102.660, 102.660, 322.767
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.960 - 2.320
R-factor	0.18035
Rwork	0.179
R-free	0.21041
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.009
RMSD bond angle	1.538
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]	48.920	2.360
High resolution limit [Å]	2.320	2.320
Rmerge	0.102	1.603
Rmeas	0.104	1.644
Rpim	0.023	0.362
Total number of observations	1742527	92798
Number of reflections	82854	4526
<I/σ(I)>	21.8	1.9
Completeness [%]	99.9
Redundancy	21	20.5
CC(1/2)	0.999	0.940

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