6QM0

Cathepsin-K in complex with amino-oxaazabicyclo[3.3.0]octanyl containing inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID23-1
Synchrotron site	ESRF
Beamline	ID23-1
Temperature [K]	100
Detector technology	CCD
Collection date	2007-11-08
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97620
Spacegroup name	P 1
Unit cell lengths	34.737, 52.285, 57.568
Unit cell angles	74.16, 76.27, 84.60

Refinement procedure

Resolution	54.010 - 1.900
R-factor	0.1329
Rwork	0.131
R-free	0.17400
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.011
RMSD bond angle	1.778
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]	54.010	54.010	1.940
High resolution limit [Å]	1.900	9.110	1.900
Rmerge	0.105	0.048	0.367
Rmeas	0.126	0.059	0.443
Rpim	0.069	0.034	0.245
Total number of observations	90694
Number of reflections	28514	270	1415
<I/σ(I)>	5.2
Completeness [%]	95.5	98.5	71.8
Redundancy	3.2	3.2	3.1
CC(1/2)	0.990	0.979	0.825

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	291	25mM ADA pH6.1, 250mM sodium nitrate and 20% PEG 5k.mme