4X6J

Development of N-(Functionalized benzoyl)-homocycloleucyl-glycinonitriles as Potent Cathepsin K Inhibitors.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	CCD
Collection date	2014-01-06
Detector	Bruker Platinum 135
Wavelength(s)	1.5418
Spacegroup name	P 1 21 1
Unit cell lengths	47.219, 44.403, 51.354
Unit cell angles	90.00, 116.42, 90.00

Refinement procedure

Resolution	45.990 - 1.590
R-factor	0.1859
Rwork	0.183
R-free	0.23760
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	1atk
RMSD bond length	0.019
RMSD bond angle	1.925
Data reduction software	PROTEUM PLUS
Data scaling software	SCALEPACK
Phasing software	PHASER (2.5.6)
Refinement software	REFMAC (5.8.0069)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	45.990	1.642
High resolution limit [Å]	1.585	1.585
Rmerge	0.085	1.124
Number of reflections	25360
<I/σ(I)>	9.12	1.17
Completeness [%]	97.5	90.01
Redundancy	1.9	1.8
CC(1/2)	0.991	0.189

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP		295	Potassium chloride 0.2M, HEPES 0.05M, 5/4 PO/OH 35%