5JA7

Human cathepsin K mutant C25S in complex with the allosteric effector NSC94914

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ELETTRA BEAMLINE 5.2R
Synchrotron site	ELETTRA
Beamline	5.2R
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-06-02
Detector	DECTRIS PILATUS 2M
Wavelength(s)	1
Spacegroup name	P 1 21 1
Unit cell lengths	31.620, 74.070, 90.040
Unit cell angles	90.00, 99.29, 90.00

Refinement procedure

Resolution	28.060 - 1.610
R-factor	0.1827
Rwork	0.181
R-free	0.22010
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4LEG
RMSD bond length	0.006
RMSD bond angle	0.810
Data reduction software	XDS (10-15-2015)
Data scaling software	XSCALE (10-15-2015)
Phasing software	PHASER (2.1)
Refinement software	PHENIX (1.10_2155)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.060	1.670
High resolution limit [Å]	1.610	1.610
Rmerge	0.064	0.462
Number of reflections	50090
<I/σ(I)>	15.2
Completeness [%]	94.4	68.9
Redundancy	4.2	2.7
CC(1/2)	0.998

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	6	293	0.2 M ammonium sulfate, 30% (w/v) PEG-8000