6YYQ

Structure of Cathepsin S in complex with Compound 3

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ESRF BEAMLINE ID29
Synchrotron site	ESRF
Beamline	ID29
Temperature [K]	100
Detector technology	PIXEL
Collection date	2013-08-30
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.97625
Spacegroup name	P 32 2 1
Unit cell lengths	92.765, 92.765, 182.893
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	28.820 - 2.510
Rwork	0.210
R-free	0.28020
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	unpublished isomorphous structure
RMSD bond length	0.008
RMSD bond angle	1.546
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]	28.820	2.650
High resolution limit [Å]	2.510	2.510
Rmeas	0.096	0.623
Rpim	0.037	0.232
Number of reflections	31846	4567
<I/σ(I)>	11.9	2.6
Completeness [%]	99.8	99.9
Redundancy	6.5	6.9
CC(1/2)	0.998	0.913

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.3	285	0.2 M potassium formate pH 7.3, 20% w/v PEG 3350