5XE9
Crystal Structure of the Complex of the Peptidase Domain of Streptococcus mutans ComA with a Small Molecule Inhibitor.
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | SPRING-8 BEAMLINE BL38B1 |
| Synchrotron site | SPring-8 |
| Beamline | BL38B1 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2015-06-28 |
| Detector | RAYONIX MX225HE |
| Wavelength(s) | 1.0000 |
| Spacegroup name | P 21 21 21 |
| Unit cell lengths | 46.785, 59.764, 122.589 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 31.575 - 3.101 |
| R-factor | 0.2484 |
| Rwork | 0.246 |
| R-free | 0.28480 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 3k8u |
| RMSD bond length | 0.015 |
| RMSD bond angle | 1.702 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | PHENIX ((1.10.1_2155)) |
| Refinement software | PHENIX ((1.10.1_2155: ???)) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 3.210 |
| High resolution limit [Å] | 3.100 | 3.100 |
| Rmerge | 0.177 | |
| Number of reflections | 6568 | |
| <I/σ(I)> | 26.8 | 17.5 |
| Completeness [%] | 95.6 | 99 |
| Redundancy | 6.3 | 6.7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 5.5 | 295 | 100mM ammonium sulfate, 50mM bis-tris, 12.5%(w/v) polyethylene glycol 3,350. |
