2H48

Crystal structure of human caspase-1 (Cys362->Ala, Cys364->Ala, Cys397->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	120
Detector technology	IMAGE PLATE
Collection date	2003-12-22
Detector	RIGAKU RAXIS IV
Spacegroup name	P 43 21 2
Unit cell lengths	63.006, 63.006, 161.279
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.200
R-factor	0.21674
Rwork	0.214
R-free	0.27242
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sc3
RMSD bond length	0.006
RMSD bond angle	0.952
Data reduction software	CrystalClear ((MSC/RIGAKU))
Data scaling software	d*TREK
Phasing software	AMoRE
Refinement software	REFMAC (5.2.0005)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	20.000	2.280
High resolution limit [Å]	2.200	2.200
Number of reflections	16802
Completeness [%]	97.5	99.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1M Pipes pH 6.0, 200 mM ammonium sulfate, 25% PEG 2000 MME, 10 mM DTT, 2 mM magnesium chloride, VAPOR DIFFUSION, HANGING DROP, temperature 277K