TABLE 1.
Data collection and refinement statistics
| Parametera | Value for the proteinb
|
||
|---|---|---|---|
| FosAKP-ANY1 | FosA3-ANY1 | FosAKP-ANY2 | |
| Data collection | |||
| Resolution range (Å) | 36.28–3.178 (3.292–3.178) | 28.51–3.502 (3.627–3.502) | 37.53–1.85 (1.916–1.85) |
| Space group | C2221 | P43212 | P21 |
| Unit cell dimensions | |||
| a, b, c (Å) | 120.399, 197.615, 117.027 | 73.181, 73.181 123.818 | 44.765, 68.837, 90.312 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90.464, 90 |
| Total no. of reflections | 98,891 (9,776) | 61,983 (5,911) | 154,817 (15,655) |
| No. of unique reflections | 23,338 (2,128) | 4,588 (417) | 45,290 (4,448) |
| Multiplicity | 4.2 (4.3) | 13.5 (13.7) | 3.4 (3.5) |
| Completeness (%) | 89 (98) | 95 (100) | 95 (97) |
| Mean I/σ(I) | 4.45 (1.23) | 12.54 (1.66) | 9.01 (1.76) |
| Wilson B factor (Å2) | 47.47 | 125.71 | 17.25 |
| Rmerge (%) | 0.359 (1.25) | 0.179 (1.95) | 0.127 (0.829) |
| Rmeas (%) | 0.408 (1.42) | 0.186 (2.02) | 0.151 (0.982) |
| CC1/2 | 0.953 (0.497) | 0.998 (0.652) | 0.995 (0.661) |
| CC* | 0.988 (0.815) | 0.999 (0.888) | 0.999 (0.892) |
| Refinement | |||
| No. of reflections used in refinement | 21,260 (2119) | 4,366 (417) | 44,418 (4437) |
| No. of reflections used for Rfree | 1,105 (104) | 222 (20) | 2,280 (223) |
| Rwork (%) | 0.221 (0.294) | 0.214 (0.389) | 0.185 (0.277) |
| Rfree (%) | 0.262 (0.318) | 0.261 (0.439) | 0.212 (0.294) |
| CCwork | 0.923 (0.766) | 0.954 (0.652) | 0.962 (0.786) |
| CCfree | 0.895 (0.814) | 0.898 (0.445) | 0.962 (0.772) |
| No. of nonhydrogen atoms | 8,654 | 2,058 | 5,073 |
| No. of macromolecules | 8,406 | 1,996 | 4,273 |
| No. of ligands | 248 | 62 | 86 |
| No. of protein residues | 1094 | 271 | 551 |
| No. of water molecules | 0 | 0 | 163 |
| RMSD | |||
| Bond length (Å) | 0.002 | 0.003 | 0.003 |
| Bond angle (°) | 0.49 | 0.69 | 0.64 |
| Avg B factor (Å2) | |||
| Macromolecules | 41.88 | 123.29 | 20.11 |
| Ligands | 41.91 | 118.56 | 28.10 |
a
CC, Pearson correlation coefficient; CC1/2, the CC value between two random half data sets; CC*, estimate of the value of CCtrue, based on a finite size sample; CCwork, the standard correlation of the experimental intensity with the intensity calculated from the refined molecular model; CCfree, the cross-validated correlation of the experimental intensity with the intensity calculated from the refined molecular model; RMSD, root mean square deviation.
b
Overall values are reported, with those of the highest-resolution shell in parentheses.