3S3Q

Structure of cathepsin B1 from Schistosoma mansoni in complex with K11017 inhibitor

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	APS BEAMLINE 19-BM
Synchrotron site	APS
Beamline	19-BM
Temperature [K]	100
Detector technology	CCD
Collection date	2009-10-16
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.9791
Spacegroup name	P 21 21 21
Unit cell lengths	33.092, 79.528, 90.269
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	29.840 - 1.800
R-factor	0.16958
Rwork	0.166
R-free	0.23624
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3qsd
RMSD bond length	0.012
RMSD bond angle	1.268
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	REFMAC (5.3.0037)
Refinement software	REFMAC (5.3.0037)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.830
High resolution limit [Å]	1.800	1.800
Rmerge	0.105	0.479
Number of reflections	22894
<I/σ(I)>	18.4	2.3
Completeness [%]	99.8	98
Redundancy	6.8	3.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	reservoir: 0.2 M Ammonium acetate pH 6.2, 0.1 M Na citrate, 30%(v/w) PEG 1500, protein buffer and concentration: 10 mM Na acetate, pH 5.5, Cpr = 2.5 mg/ml, protein: reservoir: 1:1, VAPOR DIFFUSION, HANGING DROP, temperature 293K