1RWO

Crystal structure of human caspase-1 in complex with 4-oxo-3-{6-[4-(quinoxalin-2-ylamino)-benzoylamino]-2-thiophen-2-yl-hexanoylamino}-pentanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SSRL BEAMLINE BL7-1
Synchrotron site	SSRL
Beamline	BL7-1
Temperature [K]	180
Detector technology	IMAGE PLATE
Collection date	2003-01-31
Wavelength(s)	1.08
Spacegroup name	P 43 21 2
Unit cell lengths	63.184, 63.184, 160.931
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.19974
Rwork	0.197
R-free	0.24180
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1ICE
RMSD bond length	0.006
RMSD bond angle	0.899
Data reduction software	MOSFLM
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.1.19)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.170
High resolution limit [Å]	2.100	2.100
Rmerge	0.074	0.204
Number of reflections	19365
Completeness [%]	97.8	89.2

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	278	0.1M PIPES, 200mM Li2SO4, 25% PEG2K MME, 10mM DTT, 3mM NaN3, 2mM MgCl2, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K