7JHZ
Crystal structure of the carbohydrate-binding domain VP8* of human P[8] rotavirus strain BM13851 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 | 2020-07-17 |
Detector | DECTRIS PILATUS3 S 6M |
Wavelength(s) | 0.97930 |
Spacegroup name | C 1 2 1 |
Unit cell lengths | 112.192, 63.390, 72.260 |
Unit cell angles | 90.00, 91.15, 90.00 |
Refinement procedure
Resolution | 44.780 - 2.680 |
R-factor | 0.2135 |
Rwork | 0.211 |
R-free | 0.26300 |
Structure solution method | MOLECULAR REPLACEMENT |
Starting model (for MR) | 6vkx |
RMSD bond length | 0.009 |
RMSD bond angle | 1.593 |
Data reduction software | iMOSFLM |
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] | 56.080 | 56.080 | 2.820 |
High resolution limit [Å] | 2.680 | 8.460 | 2.680 |
Rmerge | 0.183 | 0.122 | 0.664 |
Total number of observations | 70641 | 2498 | 10729 |
Number of reflections | 13841 | 475 | 2043 |
<I/σ(I)> | 7.1 | 11.8 | 3.5 |
Completeness [%] | 95.9 | 96.8 | 97.6 |
Redundancy | 5.1 | 5.3 | 5.3 |
CC(1/2) | 0.977 | 0.979 | 0.764 |
Crystallization Conditions
crystal ID | method | pH | temperature | details |
1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 293 | 0.1 M HEPES sodium pH 7.5, 2% v/v Polyethylene glycol 400,2.0 M Ammonium sulfate |