5NA7
Structure of DPP III from Bacteroides thetaiotaomicron
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | ELETTRA BEAMLINE 5.2R |
| Synchrotron site | ELETTRA |
| Beamline | 5.2R |
| Temperature [K] | 100 |
| Detector technology | PIXEL |
| Collection date | 2015-05-12 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.97600 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 103.509, 103.509, 141.049 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.587 - 2.401 |
| R-factor | 0.204 |
| Rwork | 0.202 |
| R-free | 0.24370 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5na6 |
| RMSD bond length | 0.005 |
| RMSD bond angle | 0.807 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.3.11) |
| Phasing software | MOLREP |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.590 | 48.590 | 2.490 |
| High resolution limit [Å] | 2.400 | 8.980 | 2.400 |
| Rmerge | 0.161 | 0.056 | 0.594 |
| Rmeas | 0.178 | 0.063 | 0.656 |
| Rpim | 0.077 | 0.027 | 0.277 |
| Total number of observations | 183327 | ||
| Number of reflections | 34694 | ||
| <I/σ(I)> | 8.4 | ||
| Completeness [%] | 99.9 | 99.3 | 99.5 |
| Redundancy | 5.3 | 5.1 | 5.5 |
| CC(1/2) | 0.990 | 0.997 | 0.822 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.2 M NaCl, 0.1 M sodium cocodylate pH 6.5, 2.0 M NH4SO4 |
