6X8H

Caspase-8 in complex with AOMK inhibitor, Ac-DW3-KE, forms tetrahedral adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL9-2
Synchrotron site	SSRL
Beamline	BL9-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2017-04-18
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	.98
Spacegroup name	P 31 2 1
Unit cell lengths	62.498, 62.498, 129.360
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	49.931 - 1.480
R-factor	0.1498
Rwork	0.149
R-free	0.16720
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jj7
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	50.000	50.000	1.510
High resolution limit [Å]	1.480	4.020	1.480
Rmerge	0.128	0.068	0.684
Rmeas	0.133	0.071	0.740
Rpim	0.036	0.019	0.275
Number of reflections	49543	2705	2382
<I/σ(I)>	0.22
Completeness [%]	99.8	99.8	98.5
Redundancy	13.3	13.4	7
CC(1/2)	0.970	0.997	0.799

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	8.1	295	1:1 protein : 0.10 M HEPES, 1.0 M sodium citrate