3O64

Crystal structure of catalytic domain of TACE with 2-(2-Aminothiazol-4-yl)pyrrolidine-Based Tartrate Diamides

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CHESS BEAMLINE A1
Synchrotron site	CHESS
Beamline	A1
Temperature [K]	100
Detector technology	CCD
Collection date	2002-02-13
Detector	ADSC QUANTUM 210
Wavelength(s)	0.9766
Spacegroup name	P 21 21 21
Unit cell lengths	74.446, 76.508, 103.866
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.500 - 1.880
R-factor	0.188
Rwork	0.188
R-free	0.21800
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bkc
Data reduction software	DENZO
Data scaling software	SCALEPACK
Refinement software	BUSTER (2.9.4)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	20.000	20.000	1.950
High resolution limit [Å]	1.880	4.040	1.880
Rmerge	0.106	0.080	0.614
Number of reflections	48857
<I/σ(I)>	9.5	16.2	2.8
Completeness [%]	99.5	97.6	99.9

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	295	15% PEG 6K, 10% 2-Propanol, 100mM Sodium citrate buffer, pH 5.6, VAPOR DIFFUSION, temperature 295K