6YI7
Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor
Experimental procedure
Experimental method | SINGLE WAVELENGTH |
Source type | SYNCHROTRON |
Source details | BESSY BEAMLINE 14.1 |
Synchrotron site | BESSY |
Beamline | 14.1 |
Temperature [K] | 100 |
Detector technology | PIXEL |
Collection date | 2015-09-29 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 21 21 21 |
Unit cell lengths | 32.934, 78.965, 89.954 |
Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
Resolution | 44.980 - 1.290 |
R-factor | 0.1213 |
Rwork | 0.121 |
R-free | 0.15710 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 3s3q |
RMSD bond length | 0.014 |
RMSD bond angle | 1.552 |
Data reduction software | XDS |
Data scaling software | XSCALE |
Phasing software | MOLREP |
Refinement software | REFMAC (5.8.0049) |
Data quality characteristics
Overall | Inner shell | Outer shell | |
Low resolution limit [Å] | 44.980 | 44.980 | 1.370 |
High resolution limit [Å] | 1.290 | 3.870 | 1.290 |
Rmerge | 0.052 | 0.021 | 0.404 |
Rmeas | 0.062 | 0.026 | 0.483 |
Total number of observations | 190961 | ||
Number of reflections | 58937 | 2360 | 9351 |
<I/σ(I)> | 13.53 | 45.76 | 2.76 |
Completeness [%] | 98.9 | 96.7 | 98.4 |
Redundancy | 3.24 | 3.089 | 3.276 |
CC(1/2) | 0.999 | 0.999 | 0.785 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | 180 mM ammonium acetate, 80 mM sodium citrate, 27% PEG 1 500, pH 6.1 c (protein)= 4 mg/mL ratio protein:reservoir = 1:1 cryocooled in mother liquor |