5NA8
Structure of DPP III from Bacteroides thetaiotaomicron in closed form
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 21 21 2 |
| Unit cell lengths | 123.632, 176.315, 74.177 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 47.488 - 3.290 |
| R-factor | 0.2093 |
| Rwork | 0.207 |
| R-free | 0.25060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5na6 |
| RMSD bond length | 0.002 |
| RMSD bond angle | 0.416 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | MOLREP |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 47.490 | 47.490 | 3.490 |
| High resolution limit [Å] | 3.270 | 9.240 | 3.270 |
| Rmerge | 0.229 | 0.076 | 0.592 |
| Rmeas | 0.254 | 0.084 | 0.669 |
| Rpim | 0.109 | 0.035 | 0.305 |
| Total number of observations | 134890 | ||
| Number of reflections | 25217 | ||
| <I/σ(I)> | 7.8 | ||
| Completeness [%] | 97.5 | 99.1 | 87.1 |
| Redundancy | 5.3 | 5.4 | 4.5 |
| CC(1/2) | 0.974 | 0.995 | 0.831 |
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 |
