5OGQ

Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR391 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	ROTATING ANODE
Source details	RIGAKU MICROMAX-007
Temperature [K]	100
Detector technology	PIXEL
Collection date	2016-02-16
Detector	DECTRIS PILATUS 300K
Wavelength(s)	1.541870
Spacegroup name	P 31
Unit cell lengths	82.390, 82.390, 99.390
Unit cell angles	90.00, 90.00, 120.00

Refinement procedure

Resolution	38.060 - 1.910
R-factor	0.1679
Rwork	0.167
R-free	0.18630
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	4i07
RMSD bond length	0.010
RMSD bond angle	1.409
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]	38.060	38.060	1.950
High resolution limit [Å]	1.910	8.520	1.910
Rmerge	0.078	0.031	0.799
Rmeas	0.095	0.035	1.128
Number of reflections	52771	640	2149
<I/σ(I)>	9.72	33.87	0.68
Completeness [%]	89.5	96.2	48.7
Redundancy	2.799	3.814	1.438
CC(1/2)	0.996	0.999	0.400

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.1	293	0.14 M Ammonium Acetate, 0.07 M Sodium Citrate, 21% PEG 400 c (protein) = 3.4 mg/ml ratio protein : reservoir : H2O = 2:0.5:0.5ul cryocooled in mother liquor