6X8I

Caspase-3 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 PILATUS 6M
Wavelength(s)	0.98
Spacegroup name	P 21 21 21
Unit cell lengths	68.652, 85.007, 97.145
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	31.829 - 1.500
R-factor	0.1729
Rwork	0.172
R-free	0.19730
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4jje
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	1.530
High resolution limit [Å]	1.498	1.500
Rmerge	0.065	0.675
Rmeas	0.073	0.762
Rpim	0.032	0.345
Number of reflections	90329	4508
<I/σ(I)>	0.214
Completeness [%]	98.5	99.4
Redundancy	5	4.9
CC(1/2)	0.963	0.753

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5.5	295	1:1 protein : 0.10 M sodium citrate, 0.010 M DTT, 0.02% sodium azide, 10% PEG6000