2H4Y

Crystal structure of human caspase-1 (Arg286->Lys) 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]	110
Detector technology	IMAGE PLATE
Collection date	2005-03-17
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	63.343, 63.343, 141.607
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.900
R-factor	0.20481
Rwork	0.203
R-free	0.23548
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sc3
RMSD bond length	0.006
RMSD bond angle	0.879
Data reduction software	CrystalClear
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	1.970
High resolution limit [Å]	1.900	1.900
Number of reflections	22772
Completeness [%]	96.8	90.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1 M PIPES, 200 mM Li2SO4, 25% PEG 2000 MME, 10 mM DTT, 3 mM NaN3, 2 mM MgCl2, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K