2HBY

Crystal structure of human caspase-1 (Glu390->Ala) in complex with 3-[2-(2-benzyloxycarbonylamino-3-methyl-butyrylamino)-propionylamino]-4-oxo-pentanoic acid (z-VAD-FMK)

Replaces:  2FQU

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RU300
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2003-10-10
Detector	RIGAKU RAXIS IV
Wavelength(s)	1.54
Spacegroup name	P 43 21 2
Unit cell lengths	63.270, 63.270, 160.933
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	20.000 - 2.100
R-factor	0.228
Rwork	0.227
R-free	0.25800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sc3
RMSD bond length	0.005
RMSD bond angle	0.822
Data reduction software	d*TREK
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	2.180
High resolution limit [Å]	2.100	2.100
Number of reflections	19871
Completeness [%]	99.9	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	277	0.1 M Pipes, 350 MM LI2SO4, 20% PEG 2000 MME, 10 MM DTT, 3 MM NAN3, 2 MM MGCL2, pH 6.00, VAPOR DIFFUSION, HANGING DROP, temperature 277K