6YYO

Structure of Cathepsin S in complex with Compound 1

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID14-4
Synchrotron site	ESRF
Beamline	ID14-4
Temperature [K]	100
Detector technology	CCD
Collection date	2014-03-25
Detector	ADSC QUANTUM 315r
Wavelength(s)	0.97620
Spacegroup name	P 41 2 2
Unit cell lengths	85.458, 85.458, 150.899
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	28.296 - 1.500
Rwork	0.137
R-free	0.16890
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	unpublished isomorphous structure
RMSD bond length	0.017
RMSD bond angle	1.998
Data reduction software	XDS
Data scaling software	SCALA
Phasing software	REFMAC
Refinement software	REFMAC (5.8.0258)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	28.460	1.580
High resolution limit [Å]	1.500	1.500
Rmeas	0.063	0.627
Rpim	0.031	0.314
Number of reflections	87701	12878
<I/σ(I)>	13.3	2.7
Completeness [%]	98.0	99.5
Redundancy	3.7	3.7
CC(1/2)	0.999	0.721

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.2	285	0.1 M sodium citrate pH 4.2, 0.2 M ammonium sulfate and 20 % w/v PEG 4000