3H89

A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors(compound 4)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	NSLS BEAMLINE X12C
Synchrotron site	NSLS
Beamline	X12C
Detector technology	CCD
Detector	ADSC QUANTUM 210
Wavelength(s)	1.0
Spacegroup name	C 1 2 1
Unit cell lengths	99.404, 61.075, 205.184
Unit cell angles	90.00, 89.91, 90.00

Refinement procedure

Resolution	25.000 - 2.500
Rwork	0.220
R-free	0.28000
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.293
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]	2.430
Number of reflections	42927
<I/σ(I)>	22.2

Crystallization Conditions

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