1RWX

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

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	180
Detector technology	IMAGE PLATE
Collection date	2003-06-10
Detector	RIGAKU RAXIS IV
Spacegroup name	P 43 21 2
Unit cell lengths	63.371, 63.371, 162.399
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.850
R-factor	0.21564
Rwork	0.214
R-free	0.24197
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	PDB ID 1RWN
RMSD bond length	0.006
RMSD bond angle	0.868
Data reduction software	CrystalClear (V. 1.35 (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	1.910
High resolution limit [Å]	1.850	1.850
Rmerge	0.080	0.380
Number of reflections	29162
Completeness [%]	98.6	95.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	278	0.1M PIPES, 88mM (NH4)2SO4, 25% PEG 2000 MME, 10mM DTT, 3mM NaN3, 2mM MgCl2, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 278K