6X8L

Caspase-7 in complex with elongated ketomethylene inhibitor

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	2019-04-25
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	0.98
Spacegroup name	P 32 2 1
Unit cell lengths	88.296, 88.296, 187.280
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	42.970 - 2.450
R-factor	0.1807
Rwork	0.179
R-free	0.21530
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jj8
Data reduction software	HKL-3000
Data scaling software	HKL-3000
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	2.490
High resolution limit [Å]	2.447	6.650	2.450
Rmerge	0.114	0.070	0.627
Rmeas	0.138	0.086	0.767
Rpim	0.076	0.049	0.436
Number of reflections	49594	2568	2803
<I/σ(I)>	10.3
Completeness [%]	94.2	85.2	94.7
Redundancy	2.9	2.8	2.8
CC(1/2)		0.989	0.832

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.6	295	1:1 protein : 0.15 M sodium citrate, 1.45 M sodium formate