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 |