6YYN

Structure of Cathepsin S in complex with Compound 14

This is a non-PDB format compatible entry.

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	BRUKER AXS MICROSTAR
Temperature [K]	100
Detector technology	IMAGE PLATE
Collection date	2014-11-17
Detector	MAR scanner 345 mm plate
Wavelength(s)	1.5418
Spacegroup name	P 41 2 2
Unit cell lengths	85.671, 85.671, 150.922
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.510 - 2.220
Rwork	0.158
R-free	0.21700
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	unpublished isomorphous structure
RMSD bond length	0.013
RMSD bond angle	1.741
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]	19.510	2.340
High resolution limit [Å]	2.220	2.220
Rmeas	0.118	0.680
Rpim	0.058	0.344
Number of reflections	28281	4069
<I/σ(I)>	10.1	2.5
Completeness [%]	99.4	99.8
Redundancy	3.9	3.8
CC(1/2)	0.994	0.732

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	285	0.1 M sodium citrate pH 4.8, 0.2 M ammonium sulfate, 17% w/v PEG 4000