6FL0
Crystal structure of the membrane attack complex assembly inhibitor BGA71 from Lyme disease agent Borreliella bavariensis
Experimental procedure
| Experimental method | MAD |
| Source type | SYNCHROTRON |
| Source details | BESSY BEAMLINE 14.1 |
| Synchrotron site | BESSY |
| Beamline | 14.1 |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2017-11-05 |
| Detector | DECTRIS PILATUS3 6M |
| Wavelength(s) | 0.9796 |
| Spacegroup name | P 31 |
| Unit cell lengths | 239.176, 239.176, 56.253 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 59.870 - 2.900 |
| R-factor | 0.1952 |
| Rwork | 0.192 |
| R-free | 0.24790 |
| Structure solution method | SAD |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.065 |
| Data reduction software | XDS |
| Data scaling software | Aimless |
| Phasing software | SHELX |
| Refinement software | REFMAC (5.8.0230) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 119.590 | 2.960 |
| High resolution limit [Å] | 2.900 | 2.900 |
| Rmerge | 0.087 | 0.220 |
| Number of reflections | 79678 | 4621 |
| <I/σ(I)> | 19.9 | 9.7 |
| Completeness [%] | 99.8 | 100 |
| Redundancy | 10.5 | 10.5 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6 | 294 | 26% PEG 3350, 100 mM Tris, 200 mM calcium chloride |
