6F6R

Crystal structure of human Caspase-1 with N-{3-[1-((S)-2-Hydroxy-5-oxo-tetrahydro-furan-3-ylcarbamoyl)-ethyl]-1-methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-yl}-4-(quinoxalin-2-ylamino)-benzamide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SOLEIL BEAMLINE PROXIMA 1
Synchrotron site	SOLEIL
Beamline	PROXIMA 1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-04-10
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97857
Spacegroup name	P 43 21 2
Unit cell lengths	64.140, 64.140, 165.850
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	43.750 - 1.800
R-factor	0.174
Rwork	0.173
R-free	0.20500
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.050
Data scaling software	XDS
Phasing software	PHASER
Refinement software	BUSTER (2.10.3)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.910
High resolution limit [Å]	1.800	1.800
Number of reflections	32900	5188
<I/σ(I)>	14.61	1.46
Completeness [%]	99.4	98.8
Redundancy	7.14	7.25
CC(1/2)	0.999	0.749

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		277	0.1 M HEPES (pH7.4), 2 M (NH4)2SO4 and 25 mM DTT