1MS6

Dipeptide Nitrile Inhibitor Bound to Cathepsin S.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Spacegroup name	P 41 2 2
Unit cell lengths	85.290, 85.290, 150.070
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	50.000 - 1.900
R-factor	0.162
Rwork	0.155
R-free	0.19700
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	24.800 *
Data reduction software	DENZO
Data scaling software	SCALEPACK
Phasing software	AMoRE
Refinement software	X-PLOR (98.0)

Data quality characteristics

	Overall
Low resolution limit [Å]	50.000
High resolution limit [Å]	1.900
Rmerge	0.146 *
Total number of observations	545688 *
Number of reflections	42565
Completeness [%]	95.9 *

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.5	4 *	pH 6.5, VAPOR DIFFUSION, HANGING DROP, temperature 277.2K

Crystallization Reagents in Literatures

ID	crystal ID	solution	reagent name	concentration (unit)	details
1	1	drop	protein	10 (mg/ml)
2	1	reservoir	ammonium sulfate	1.6-2.0 (M)