1RWM

Crystal structure of human caspase-1 in complex with 4-oxo-3-[2-(5-{[4-(quinoxalin-2-ylamino)-benzoylamino]-methyl}-thiophen-2-yl)-acetylamino]-pentanoic acid

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	180
Detector technology	IMAGE PLATE
Collection date	2003-01-24
Detector	RIGAKU RAXIS IV
Spacegroup name	P 43 21 2
Unit cell lengths	63.221, 63.221, 161.164
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.700
R-factor	0.20191
Rwork	0.199
R-free	0.25437
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1ICE
RMSD bond length	0.006
RMSD bond angle	1.111
Data reduction software	CrystalClear ((MSC/RIGAKU))
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	2.790
High resolution limit [Å]	2.700	2.700
Rmerge	0.128	0.382
Number of reflections	9552
Completeness [%]	97.2	98.6

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