Diffraction data collection and refinement statistics.
| Unmodified C532 | AGE-C532 | |
|---|---|---|
| Data collection statistics | ||
| X-ray source | PF-BL17A | PF-BL5A |
| Space group | P21 | P21 |
| Unit cell parameters | ||
| a, b, c (Å) | 80.09, 158.43, 88.00 | 95.21, 147.33, 95.23 |
| α, β, γ (°) | 90.00, 94.19, 90.00 | 90.00, 103.91, 90.00 |
| Wavelength (Å) | 1.0 | 1.0 |
| Resolution limits (Å)a | 50.00–2.26 (2.30–2.26) | 50.00–2.00 (2.06–2.00) |
| No. of unique reflections | 102,278 | 171,234 |
| Completeness (%) | 99.9 (99.9) | 100 (100) |
| Redundancy | 3.3 (3.3) | 3.8 (3.9) |
| Rmerge (%)b | 16.3 (57.9) | 10.4 (62.2) |
| Rp.i.m (%) | 10.6 (37.5) | 6.2 (36.3) |
| Mean I/σ (I) | 6.5 (2.5) | 9.1 (1.5) |
| CC1/2 | 0.96 (0.64) | 0.98 (0.71) |
| Refinement statistics | ||
| Resolution limits (Å) | 50.00–2.26 | 50.00–2.00 |
| Rwork (%)/Rfree (%)c,d | 17.1/19.3 | 18.3/20.4 |
| Rmsd for bonds (Å) | 0.014 | 0.010 |
| Rmsd for angles (°) | 1.507 | 1.360 |
| Wilson B-factor (Å2) | 26.7 | 23.0 |
| No. of nonhydrogen protein atoms | 15,494 | 15,570 |
| No. of water oxygen atoms | 571 | 732 |
| Ramachandran plot (%) | ||
| Most favored regions | 96.80 | 96.17 |
| Additional allowed regions | 2.63 | 3.62 |
| Generously allowed regions | 0.57 | 0.21 |
| PDB entry | 6JV9 | 6JVB |
↵a Values in parentheses are for the highest resolution shell. About 5% of total reflections are used for highest resolution shell calculations.
↵b Rmerge = Σh Σl |Ihl − 〈Ih〉|/Σh Σl 〈Ih〉, where Ihl is the lth observation of reflection h and 〈Ih〉 is the weighted average intensity for all observations l of reflection h.
↵c Rwork factor = Σh││Fobs(h)│ − │Fcal(h)││/Σh│Fobs(h)│, where Fobs(h) and Fcal(h) are the observed and calculated structure factors for reflection h, respectively.
↵d Rfree factor was calculated same as Rwork factor using the 5% the reflections selected randomly and omitted from refinement.