4I07

Structure of mature form of cathepsin B1 from Schistosoma mansoni

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	2008-07-10
Detector	ADSC QUANTUM 210r
Wavelength(s)	0.978
Spacegroup name	P 21 21 21
Unit cell lengths	33.143, 79.173, 90.483
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	19.790 - 1.300
R-factor	0.13936
Rwork	0.137
R-free	0.17667
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3qsd
RMSD bond length	0.013
RMSD bond angle	1.437
Data reduction software	HKL-3000
Data scaling software	HKL-3000
Phasing software	MOLREP
Refinement software	REFMAC (5.3.0037)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	1.320
High resolution limit [Å]	1.300	1.300
Rmerge	0.077	0.438
Number of reflections	59658
<I/σ(I)>	33.7	4
Completeness [%]	89.9	49.3
Redundancy	7.3	5.7

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	5.6	293	Reservoir: 0.2M Ammonium Acetate, 0.1M Sodium Citrate, 30% PEG 4000. Protein buffer and concentration: 5mM Sodium Acetate, pH 5.5, Cpr=2.5mg/ml. Ratio Protein: Reservoir=1:1. Cryocooled in mother liquor, VAPOR DIFFUSION, HANGING DROP, temperature 293K