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Discovery of Novel Cyanamide-Based Inhibitors of Cathepsin C

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 21-ID-G
Synchrotron site	APS
Beamline	21-ID-G
Temperature [K]	173
Wavelength(s)	1.0
Spacegroup name	I 2 2 2
Unit cell lengths	85.084, 88.784, 114.554
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.410 - 1.850
R-factor	0.19031
Rwork	0.189
R-free	0.21038
Structure solution method	FOURIER SYNTHESIS
RMSD bond length	0.005
RMSD bond angle	1.007
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	CNS
Refinement software	REFMAC

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.850
Number of reflections	39791

Crystallization Conditions

crystal ID	method	pH	temperature	details
1