8F96

Compound 3 bound to procaspase-6

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SPRING-8 BEAMLINE BL45XU
Synchrotron site	SPring-8
Beamline	BL45XU
Temperature [K]	100
Detector technology	PIXEL
Collection date	2021-05-26
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.000000
Spacegroup name	P 61
Unit cell lengths	101.333, 101.333, 321.538
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	45.850 - 2.950
R-factor	0.19724
Rwork	0.196
R-free	0.22739
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.582
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]	45.930	3.070
High resolution limit [Å]	2.950	2.950
Rmerge	0.283	0.793
Rmeas	0.297	0.832
Rpim	0.084	0.239
Total number of observations	375269	43022
Number of reflections	39151	4457
<I/σ(I)>	5.5	1.9
Completeness [%]	99.8
Redundancy	9.6	9.7
CC(1/2)	0.979	0.909

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