3KME

Crystal structure of catalytic domain of TACE with phenyl-pyrrolidinyl-tartrate inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU FR-E DW
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2006-08-03
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.54178
Spacegroup name	P 21 21 21
Unit cell lengths	71.485, 76.213, 104.722
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	27.090 - 1.850
Rwork	0.200
R-free	0.22460
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1bkc
RMSD bond length	0.010
RMSD bond angle	1.030
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	BUSTER (2.9.2)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.850
Number of reflections	49397
Completeness [%]	99.3

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION	5.6	295	15% PEG 6000, 10% 2-Propanol, 100 mM sodium citrate, pH 5.6, VAPOR DIFFUSION, temperature 295K