6X8J

Caspase-7 in complex with ketomethylene inhibitor reveals tetrahedral adduct

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL12-2
Synchrotron site	SSRL
Beamline	BL12-2
Temperature [K]	100
Detector technology	PIXEL
Collection date	2018-06-30
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	.98
Spacegroup name	P 32 2 1
Unit cell lengths	88.629, 88.629, 186.449
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	39.841 - 2.604
R-factor	0.1844
Rwork	0.183
R-free	0.21110
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jj8
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX (1.16_3549)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.700
High resolution limit [Å]	2.600	2.600
Rmerge	0.131	1.341
Rmeas	0.139	1.417
Rpim	0.044	0.451
Number of reflections	26677	1273
<I/σ(I)>	0.218
Completeness [%]	99.8
Redundancy	9.5
CC(1/2)	0.965	0.876

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.2	295	1:1 protein : 0.15 M sodium citrate, 1.4 M sodium formate