3B2S
Crystal Structure of F. graminearum TRI101 complexed with Coenzyme A and Deoxynivalenol
Experimental procedure
| Experimental method | SINGLE WAVELENGTH |
| Source type | SYNCHROTRON |
| Source details | APS BEAMLINE 19-BM |
| Synchrotron site | APS |
| Beamline | 19-BM |
| Temperature [K] | 100 |
| Detector technology | CCD |
| Wavelength(s) | 0.97907 |
| Spacegroup name | P 4 21 2 |
| Unit cell lengths | 123.006, 123.006, 81.388 |
| Unit cell angles | 90.00, 90.00, 90.00 |
Refinement procedure
| Resolution | 34.120 - 1.920 |
| R-factor | 0.17076 |
| Rwork | 0.169 |
| R-free | 0.20254 |
| Structure solution method | MOLECULAR REPLACEMENT |
| Starting model (for MR) | 2zba |
| RMSD bond length | 0.014 |
| RMSD bond angle | 1.520 |
| Data reduction software | HKL-2000 |
| Data scaling software | SCALEPACK |
| Phasing software | MOLREP |
| Refinement software | REFMAC (5.2.0005) |
Data quality characteristics
| Overall | Outer shell | |
| Low resolution limit [Å] | 50.000 | 1.990 |
| High resolution limit [Å] | 1.920 | 1.920 |
| Rmerge | 0.075 | 0.258 |
| Number of reflections | 666553 | |
| <I/σ(I)> | 24.9 | 5.6 |
| Completeness [%] | 99.9 | 99.7 |
| Redundancy | 7.3 | 6.8 |
Crystallization Conditions
| crystal ID | method | pH | temperature | details |
| 1 | VAPOR DIFFUSION, HANGING DROP | 6.9 | 277 | 2.1M sodium malonate, 100 mM 3-N-morpholino propanesulfonic acid, pH 6.9, VAPOR DIFFUSION, HANGING DROP, temperature 277K |
