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 |