6CL2

Caspase-7 in complex with Ac-ATS009-KE

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	2017-05-11
Detector	DECTRIS PILATUS 6M
Wavelength(s)	.98
Spacegroup name	P 32 2 1
Unit cell lengths	88.309, 88.309, 186.459
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	48.233 - 2.350
R-factor	0.1972
Rwork	0.195
R-free	0.23580
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.896
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	PHASER
Refinement software	PHENIX ((dev_2747: ???))

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.390
High resolution limit [Å]	2.350	2.350
Rmerge	0.129	0.837
Rmeas	0.170	1.211
Rpim	0.059	0.462
Number of reflections	35850	1783
<I/σ(I)>	14.9	1.5
Completeness [%]	99.8	99.5
Redundancy	8.1	6.7
CC(1/2)	0.933	0.704

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	5	295	1:1 dilution with 0.15 M sodium citrate, 1.6 M sodium formate, pH 5.0.