5OGR

Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 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	2016-02-02
Detector	DECTRIS PILATUS 6M
Wavelength(s)	0.918409
Spacegroup name	P 1 21 1
Unit cell lengths	65.484, 78.072, 77.663
Unit cell angles	90.00, 91.24, 90.00

Refinement procedure

Resolution	39.040 - 1.550
R-factor	0.1619
Rwork	0.162
R-free	0.20250
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i07
RMSD bond length	0.015
RMSD bond angle	1.604
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]	39.040	39.040	1.640
High resolution limit [Å]	1.550	4.630	1.550
Rmerge	0.061	0.026	0.707
Rmeas	0.073	0.031	0.844
Total number of observations	371394
Number of reflections	112101	4306	17919
<I/σ(I)>	11.81	35.19	1.76
Completeness [%]	98.9	98.1	98.1
Redundancy	3.313	3.208	3.31
CC(1/2)	0.998	0.998	0.688

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	0.2 M Ammonium Acetate, 0.1 M Sodium Citrate, 30% PEG 1500 c(protein)= 5 mg/ml ratio protein:reservoir = 1:1ul cryocooled in mother liquor