5NA6
Structure of Cys-null Se-Met 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 | 2014-11-03 |
| Detector | DECTRIS PILATUS 2M |
| Wavelength(s) | 0.97180 |
| Spacegroup name | P 31 2 1 |
| Unit cell lengths | 103.442, 103.442, 141.225 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 48.566 - 1.900 |
| R-factor | 0.1744 |
| Rwork | 0.173 |
| R-free | 0.20010 |
| Structure solution method | SAD |
| RMSD bond length | 0.008 |
| RMSD bond angle | 0.869 |
| Data reduction software | XDS |
| Data scaling software | Aimless (0.5.17) |
| Phasing software | SHELX |
| Refinement software | PHENIX |
Data quality characteristics
| Overall | Inner shell | Outer shell | |
| Low resolution limit [Å] | 48.570 | 48.570 | 1.940 |
| High resolution limit [Å] | 1.900 | 9.110 | 1.900 |
| Rmerge | 0.087 | 0.046 | 0.724 |
| Rmeas | 0.094 | 0.050 | 0.784 |
| Rpim | 0.035 | 0.019 | 0.297 |
| Total number of observations | 479085 | ||
| Number of reflections | 69127 | ||
| <I/σ(I)> | 15.7 | ||
| Completeness [%] | 99.7 | 99.2 | 96.6 |
| Redundancy | 6.9 | 6.4 | 6.7 |
| CC(1/2) | 0.998 | 0.999 | 0.846 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, SITTING DROP | 6.5 | 293 | 0.2 M ammonium acetate, 0.1 M MES pH 6.5, 30% glycerol ethoxylate |
