6YI7

Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor

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	2015-09-29
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 21 21 21
Unit cell lengths	32.934, 78.965, 89.954
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	44.980 - 1.290
R-factor	0.1213
Rwork	0.121
R-free	0.15710
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3s3q
RMSD bond length	0.014
RMSD bond angle	1.552
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	REFMAC (5.8.0049)

Data quality characteristics

	Overall	Inner shell	Outer shell
Low resolution limit [Å]	44.980	44.980	1.370
High resolution limit [Å]	1.290	3.870	1.290
Rmerge	0.052	0.021	0.404
Rmeas	0.062	0.026	0.483
Total number of observations	190961
Number of reflections	58937	2360	9351
<I/σ(I)>	13.53	45.76	2.76
Completeness [%]	98.9	96.7	98.4
Redundancy	3.24	3.089	3.276
CC(1/2)	0.999	0.999	0.785

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	180 mM ammonium acetate, 80 mM sodium citrate, 27% PEG 1 500, pH 6.1 c (protein)= 4 mg/mL ratio protein:reservoir = 1:1 cryocooled in mother liquor