3H8B

A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 9)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X29A
Synchrotron site	NSLS
Beamline	X29A
Temperature [K]	100
Detector technology	CCD
Detector	ADSC QUANTUM 315
Wavelength(s)	1.00
Spacegroup name	C 1 2 1
Unit cell lengths	61.990, 99.234, 206.462
Unit cell angles	90.00, 90.05, 90.00

Refinement procedure

Resolution	45.000 - 1.800
Rwork	0.216
R-free	0.25000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.012
RMSD bond angle	1.340
Data reduction software	HKL-2000
Data scaling software	HKL-2000
Phasing software	AMoRE
Refinement software	CNS

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.790
Number of reflections	116974
<I/σ(I)>	17.1

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP			VAPOR DIFFUSION, HANGING DROP