5MBL

Cathepsin B in complex with DARPin 81

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	BESSY BEAMLINE 14.1
Synchrotron site	BESSY
Beamline	14.1
Temperature [K]	100
Detector technology	PIXEL
Collection date	2014-01-24
Detector	DECTRIS PILATUS3 S 6M
Wavelength(s)	0.918007
Spacegroup name	P 42 21 2
Unit cell lengths	105.790, 105.790, 92.610
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.100 - 1.810
R-factor	0.1697
Rwork	0.170
R-free	0.19310
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	cathepsin B and ankirin
Data reduction software	XDS (2014)
Data scaling software	XDS (2014)
Phasing software	PHASER
Refinement software	MAIN (2016)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	29.100	1.920
High resolution limit [Å]	1.810	1.810
Rmerge	0.066	0.600
Number of reflections	48460
<I/σ(I)>	26.7	4.02
Completeness [%]	100.0	99.7
Redundancy	13	13.4
CC(1/2)	1.000	0.956

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, SITTING DROP	7.4	292	buffer: 50mM Tris/HCl, 300mM NaCl, 0.05% Tween-20 precipitant: 0.1M MES, 1.8M NH4SO4