7KHU
Crystal structure of the carbohydrate-binding domain VP8* of human P[4] rotavirus strain BM5265 in complex with LNDFH I
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 31-ID |
| Synchrotron site | APS |
| Beamline | 31-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2020-10-15 |
| Detector | DECTRIS PILATUS3 S 6M |
| Wavelength(s) | 0.97932 |
| Spacegroup name | P 1 |
| Unit cell lengths | 36.319, 38.432, 55.808 |
| Unit cell angles | 104.73, 90.11, 96.04 |
Refinement procedure
| Resolution | 53.950 - 2.540 |
| R-factor | 0.2077 |
| Rwork | 0.205 |
| R-free | 0.26080 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 6ut9 |
| RMSD bond length | 0.009 |
| RMSD bond angle | 1.689 |
| Data reduction software | DIALS |
| Data scaling software | Aimless (0.7.4) |
| Phasing software | PHASER |
| Refinement software | REFMAC (5.8.0267) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 53.950 | 53.960 | 2.580 |
| High resolution limit [Å] | 2.540 | 6.890 | 2.540 |
| Rmerge | 0.195 | 0.097 | 0.455 |
| Rmeas | 0.221 | 0.110 | 0.523 |
| Rpim | 0.084 | 0.042 | 0.206 |
| Number of reflections | 9452 | 476 | 484 |
| <I/σ(I)> | 5.9 | 13.8 | 1.7 |
| Completeness [%] | 98.8 | 98.8 | 99.8 |
| Redundancy | 6.6 | 6.9 | 6.3 |
| CC(1/2) | 0.979 | 0.987 | 0.840 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.8 | 298 | 0.2 M Ammonium sulfate, 0.1 M Sodium acetate trihydrate pH 4.6, 25% w/v Polyethylene glycol 4,000 |
