3P2H
Crystal structure of TofI in a ternary complex with an inhibitor and MTA
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | PAL/PLS BEAMLINE 4A |
| Synchrotron site | PAL/PLS |
| Beamline | 4A |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Collection date | 2009-12-13 |
| Detector | ADSC QUANTUM 315r |
| Wavelength(s) | 1.0 |
| Spacegroup name | P 32 2 1 |
| Unit cell lengths | 66.100, 66.100, 104.200 |
| Unit cell angles | 90.00, 90.00, 120.00 |
Refinement procedure
| Resolution | 33.050 - 2.000 |
| R-factor | 0.2087 |
| Rwork | 0.200 |
| R-free | 0.23060 |
| Structure solution method | MOLECULAR REPLACEMENT |
| RMSD bond length | 0.006 |
| RMSD bond angle | 1.283 |
| Data reduction software | HKL-2000 |
| Data scaling software | HKL-2000 |
| Phasing software | CNS |
| Refinement software | CNS (1.1) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.860 |
| High resolution limit [Å] | 1.800 | 1.800 |
| Rmerge | 0.107 | 0.601 |
| Number of reflections | 25136 | |
| Completeness [%] | 100.0 | 100 |
| Redundancy | 10.7 | 10.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 7.5 | 295 | 0.1M HEPES (pH 7.5), 20mM MgCl2, 21% polyacrylic acid 5100, VAPOR DIFFUSION, HANGING DROP, temperature 295K |
