6QL8

Cathepsin-K in complex with MIV-711

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	2010-02-11
Detector	ADSC QUANTUM 315r
Wavelength(s)	1.0723
Spacegroup name	P 43
Unit cell lengths	70.910, 70.910, 54.270
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	70.910 - 1.800
R-factor	0.1506
Rwork	0.149
R-free	0.18110
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.008
RMSD bond angle	1.367
Data reduction software	MOSFLM
Data scaling software	Aimless (0.5.32)
Phasing software	PHASER
Refinement software	REFMAC (5.8.0158)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	70.910	70.910	1.840
High resolution limit [Å]	1.800	9.000	1.800
Rmerge	0.117	0.034	0.703
Rmeas	0.136	0.039	0.824
Rpim	0.067	0.019	0.424
Total number of observations	96143
Number of reflections	24605	217	1180
<I/σ(I)>	8.5
Completeness [%]	98.1	98.8	81.7
Redundancy	3.9	3.7	3.3
CC(1/2)	0.992	0.998	0.555

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6	291	100mM ADA pH6.0, 500mM ammonium nitrate, 17% PEG 3350