3QSD
Structure of cathepsin B1 from Schistosoma mansoni in complex with CA074 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 | 33.177, 79.160, 90.610 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 22.330 - 1.300 |
| R-factor | 0.11608 |
| Rwork | 0.114 |
| R-free | 0.15473 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 1huc |
| RMSD bond length | 0.018 |
| RMSD bond angle | 1.808 |
| 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 | 0.053 | 0.281 |
| Number of reflections | 55759 | |
| <I/σ(I)> | 26.29 | 2.7 |
| Completeness [%] | 93.5 | 61.6 |
| Redundancy | 5.5 | 3.1 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | 0.2M Ammonium Acetate, 0.1M Na Citrate, 30% (v/w) PEG 1500, 10mM Na Acetate pH 5.5, Cpr concentration = 5 mg/ml protein:reservoir - 1:1 , VAPOR DIFFUSION, HANGING DROP, temperature 293K |
