5EL9
A. thaliana IGPD2 in complex with the triazole-phosphonate inhibitor, (S)-C348, to 1.1A resolution
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | DIAMOND BEAMLINE I02 |
| Synchrotron site | Diamond |
| Beamline | I02 |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2011-07-11 |
| Detector | ADSC QUANTUM 315 |
| Wavelength(s) | 0.97960 |
| Spacegroup name | P 4 3 2 |
| Unit cell lengths | 112.620, 112.620, 112.620 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 45.980 - 1.100 |
| R-factor | 0.11453 |
| Rwork | 0.114 |
| R-free | 0.12917 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 5ekw |
| RMSD bond length | 0.011 |
| RMSD bond angle | 1.733 |
| Data reduction software | XDS |
| Data scaling software | SCALA |
| Phasing software | REFMAC (direct refinement) |
| Refinement software | REFMAC (5.8.0135) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 45.980 | 1.130 |
| High resolution limit [Å] | 1.100 | 1.100 |
| Rmerge | 0.063 | 0.650 |
| Number of reflections | 98751 | |
| <I/σ(I)> | 28 | 2.9 |
| Completeness [%] | 99.6 | 96.8 |
| Redundancy | 16.5 | 7 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 290 | 0.1M Tris-HCl pH 8.5 and 15% PEG 200 |
