5OGR
Structure of cathepsin B1 from Schistosoma mansoni in complex with WRR286 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 | 2016-02-02 |
Detector | DECTRIS PILATUS 6M |
Wavelength(s) | 0.918409 |
Spacegroup name | P 1 21 1 |
Unit cell lengths | 65.484, 78.072, 77.663 |
Unit cell angles | 90.00, 91.24, 90.00 |
Refinement procedure
Resolution | 39.040 - 1.550 |
R-factor | 0.1619 |
Rwork | 0.162 |
R-free | 0.20250 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 4i07 |
RMSD bond length | 0.015 |
RMSD bond angle | 1.604 |
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] | 39.040 | 39.040 | 1.640 |
High resolution limit [Å] | 1.550 | 4.630 | 1.550 |
Rmerge | 0.061 | 0.026 | 0.707 |
Rmeas | 0.073 | 0.031 | 0.844 |
Total number of observations | 371394 | ||
Number of reflections | 112101 | 4306 | 17919 |
<I/σ(I)> | 11.81 | 35.19 | 1.76 |
Completeness [%] | 98.9 | 98.1 | 98.1 |
Redundancy | 3.313 | 3.208 | 3.31 |
CC(1/2) | 0.998 | 0.998 | 0.688 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 6.1 | 293 | 0.2 M Ammonium Acetate, 0.1 M Sodium Citrate, 30% PEG 1500 c(protein)= 5 mg/ml ratio protein:reservoir = 1:1ul cryocooled in mother liquor |