5VXL
2.80 A resolution structure of IpaD from Shigella flexneri in complex with single-domain antibody JPS-G3
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 17-ID |
| Synchrotron site | APS |
| Beamline | 17-ID |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2016-08-14 |
| Detector | DECTRIS PILATUS 6M |
| Wavelength(s) | 1.000 |
| Spacegroup name | P 21 21 2 |
| Unit cell lengths | 55.779, 81.572, 92.906 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.820 - 2.800 |
| R-factor | 0.2053 |
| Rwork | 0.202 |
| R-free | 0.27310 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2j0o |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.419 |
| Data scaling software | Aimless (0.5.27) |
| Phasing software | PHENIX |
| Refinement software | PHENIX (dev_2775) |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.820 | 47.820 | 2.950 |
| High resolution limit [Å] | 2.800 | 8.850 | 2.800 |
| Rmerge | 0.204 | 0.048 | 1.094 |
| Rmeas | 0.222 | 0.052 | 1.190 |
| Rpim | 0.086 | 0.021 | 0.462 |
| Total number of observations | 71018 | ||
| Number of reflections | 10958 | ||
| <I/σ(I)> | 8.8 | ||
| Completeness [%] | 100.0 | 99.7 | 100 |
| Redundancy | 6.5 | 5.5 | 6.4 |
| CC(1/2) | 0.992 | 0.998 | 0.699 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 8.5 | 293 | 0.2 M Lithium sulfate, 0.1 M Tris-HCl (pH 8.5), 30% (w/v) PEG 4000 |
