5MMV

Crystal structure of human Caspase-1 with 2-((2-naphthoyl)-L-valyl)-4-hydroxy-N-((3S)-2-hydroxy-5-oxotetrahydrofuran-3-yl)-2-azabicyclo[2.2.2]octane-3-carboxamide (Compound 1)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2012-02-15
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.989
Spacegroup name	P 43 21 2
Unit cell lengths	63.081, 63.081, 138.042
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.780 - 2.150
R-factor	0.2
Rwork	0.197
R-free	0.24900
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.140
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	BUSTER (2.10.2)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.230
High resolution limit [Å]	2.150	2.150
Number of reflections	15845
<I/σ(I)>	10.16
Completeness [%]	99.8	99.6
Redundancy	13.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION		277	0.1 M HEPES (pH 7.4), 2 M (NH4)2SO4, and 25 mM DTT