3S3R

Structure of cathepsin B1 from Schistosoma mansoni in complex with K11777 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	77.633, 103.121, 100.697
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	36.320 - 2.640
R-factor	0.20815
Rwork	0.205
R-free	0.27142
Structure solution method	FOURIER SYNTHESIS
Starting model (for MR)	3qsd
RMSD bond length	0.011
RMSD bond angle	1.287
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	2.650
High resolution limit [Å]	2.500	2.500
Rmerge	0.062	0.669
Number of reflections	24218
<I/σ(I)>	21.7	1.85
Completeness [%]	99.8	99.5
Redundancy	6	5.6

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	6.2	293	reservoir: 0.2 M Ammonium Acetate pH6.2, 0.1 M Na Citrate, 30% PEG 1500, protein buffer and concentration: 10 mM Na-acetate pH 5.5, Cpr = 6 mg/ml, protein: reservoir = 1:1, VAPOR DIFFUSION, HANGING DROP, temperature 293K