3H8C

A combined crystallographic and molecular dynamics study of cathepsin-L retro-binding inhibitors (compound 14)

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU RUH3R
Detector technology	IMAGE PLATE
Detector	RIGAKU RAXIS IV++
Wavelength(s)	1.5418
Spacegroup name	P 21 21 21
Unit cell lengths	57.922, 59.011, 132.616
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	25.000 - 2.500
Rwork	0.237
R-free	0.29200
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	1.204
Data reduction software	d*TREK
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]	2.500
Number of reflections	16224
<I/σ(I)>	17.8

Crystallization Conditions

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