2H54

Crystal structure of human caspase-1 (Thr388->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]	110
Detector technology	IMAGE PLATE
Collection date	2004-01-29
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	63.249, 63.249, 162.101
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 1.800
R-factor	0.21658
Rwork	0.215
R-free	0.24578
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sc3
RMSD bond length	0.006
RMSD bond angle	0.889
Data reduction software	CrystalClear
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	1.860
High resolution limit [Å]	1.800	1.800
Number of reflections	31401
Completeness [%]	96.0	89.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1 M PIPES, 200 mM (NH4)2SO4, 25% PEG 2000 MME, 10 mM DTT, 3 mM NaN3, 2 mM MgCl2, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 277K