8F9A

Compound 11 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	101.730, 101.730, 321.600
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	59.460 - 2.550
R-factor	0.19619
Rwork	0.194
R-free	0.24037
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.521
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]	59.390	2.620
High resolution limit [Å]	2.550	2.550
Rmerge	0.105	0.773
Rmeas	0.110	0.810
Rpim	0.032	0.233
Total number of observations	619389	47572
Number of reflections	61087	4509
<I/σ(I)>	12.9	2.1
Completeness [%]	99.9
Redundancy	10.1	10.6
CC(1/2)	0.999	0.925

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