6QLX

Cathepsin-K in complex with fluoro-oxa-azabicyclo[3.3.0]octanyl containing inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	SRS
Temperature [K]	100
Detector technology	CCD
Collection date	2005-04-19
Detector	ADSC QUANTUM 4
Wavelength(s)	1.48800
Spacegroup name	P 43
Unit cell lengths	71.204, 71.204, 54.541
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	71.200 - 2.100
R-factor	0.1885
Rwork	0.186
R-free	0.23730
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.010
RMSD bond angle	1.485
Data reduction software	MOSFLM
Data scaling software	Aimless (0.6.2)
Phasing software	PHASER (2.8.2)
Refinement software	REFMAC

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	71.200	71.200	2.160
High resolution limit [Å]	2.100	8.660	2.100
Rmerge	0.101	0.101	0.161
Rmeas	0.120	0.118	0.203
Rpim	0.063	0.061	0.121
Number of reflections	14341	246	734
<I/σ(I)>	9.9
Completeness [%]	89.5	97.7	54.4
Redundancy	3.6	3.5	2.3
CC(1/2)	0.957	0.966	0.949

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	291	25mM ADA pH6.1, 400mM sodium chloride and 20% PEG 5k.mme