2FQQ

Crystal structure of human caspase-1 (Cys285->Ala, Cys362->Ala, Cys364->Ala, Cys397->Ala) in complex with 1-methyl-3-trifluoromethyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid (2-mercapto-ethyl)-amide

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Temperature [K]	110
Detector technology	IMAGE PLATE
Collection date	2004-06-03
Detector	RIGAKU RAXIS IV
Spacegroup name	P 32 2 1
Unit cell lengths	71.044, 71.044, 117.761
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	20.000 - 3.300
R-factor	0.24542
Rwork	0.244
R-free	0.28015
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1sc1
RMSD bond length	0.006
RMSD bond angle	1.119
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	3.480
High resolution limit [Å]	3.300	3.300
Number of reflections	5490
Completeness [%]	99.3	99.8

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	7.5	295	10 mM HEPES, 16.5% PEG 3350, 250 mM (NH4)2SO4, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 295K