3P4U

Crystal structure of active caspase-6 in complex with Ac-VEID-CHO inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007 HF
Temperature [K]	100
Detector technology	CCD
Detector	RIGAKU SATURN 944
Wavelength(s)	1.54
Spacegroup name	P 1 21 1
Unit cell lengths	55.455, 89.500, 61.245
Unit cell angles	90.00, 111.73, 90.00

Refinement procedure

Resolution	19.900 - 1.900
R-factor	0.1514
Rwork	0.150
R-free	0.18540
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.050
Data reduction software	MOSFLM
Data scaling software	SCALA (3.3.16)
Phasing software	MOLREP
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	19.904	19.904	2.000
High resolution limit [Å]	1.900	6.010	1.900
Rmerge		0.056	0.313
Total number of observations		9908	19481
Number of reflections	40267
<I/σ(I)>	13.6	10.1	2.4
Completeness [%]	92.1	96.6	68.7
Redundancy	6	7.2	4.5

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.5	293	0.05 M calcium acetate, 0.1 M sodium cacodylate pH 5.5 and 12% PEG 8000, VAPOR DIFFUSION, HANGING DROP, temperature 293K