5I97
Structural analysis and inhibition of TraE from the pKM101 type IV secretion system
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | NSLS BEAMLINE X25 |
| Synchrotron site | NSLS |
| Beamline | X25 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2013-11-13 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 1.0 |
| Spacegroup name | C 2 2 21 |
| Unit cell lengths | 112.049, 123.362, 109.800 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 38.600 - 2.441 |
| R-factor | 0.2466 |
| Rwork | 0.240 |
| R-free | 0.28000 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2cc3 |
| RMSD bond length | 0.007 |
| RMSD bond angle | 1.091 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX (1.9_1692) |
| Refinement software | PHENIX (1.9_1692) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 38.600 | 2.529 |
| High resolution limit [Å] | 2.441 | 2.441 |
| Rmerge | 0.121 | |
| Number of reflections | 28596 | |
| <I/σ(I)> | 32.7 | 2.3 |
| Completeness [%] | 100.0 | 99.93 |
| Redundancy | 6.5 | 6 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION | 7.4 | 293 | 16% (w/v) PEG 10,000, 50 mM Bis-Tris (pH 5.5), 100 mM ammonium acetate |
