Table 2.
Refinement statistics and model quality of the Ca MalDH structure.
| PDB Code | 4CL3 |
|---|---|
| Resolution (Å) | 19.70–1.70 |
| Rwork (%)a | 17.02 |
| Rfree (%) | 21.01 |
| Number of reflexion used | 67,827 |
| ATOMIC COMPOSITION | |
| Protein | 4694 |
| Water | 945 |
| Ions | 12 |
| Ligands | 55 |
| Res.out of Ramachandran (%) | 0.30 |
| GLOBAL STANDARD DEVIATION | |
| Bond length (Å) | 0.010 |
| Bond angle (°) | 1.292 |
| BFACTOR VALUES | |
| Mean protein Bfactor (Å2) | 21.50 |
| Min protein Bfactor (Å2) | 9.17 |
| Max protein Bfactor (Å2) | 109.92 |
| Mean water Bfactor (Å2) | 36.04 |
| Mean ions Bfactor (Å2) | 34.55 |
| Mean ligand Bfactor (Å2) | 32.47 |
aR= where Fo and Fc are the observed and calculated structure factor amplitudes of reflection h respectively. Rfree (Brünger, 1992) is the R for the test reflection data set for cross validation (5% of excluded reflections). Rwork is the R for the working reflection data set.