TABLE 1.
Statistics on qualities of diffraction data sets and atomic models
| Data set | ΔlnkmGlu/GlnP-gp (apo) | ΔlnkmGlu/GlnP-gp (ATP) | FLmP-gp (apo) | FLmP-gp (methylated) | ΔlnkmGlu/GlnP-gp (Hg) |
|---|---|---|---|---|---|
| Data collection | |||||
| Space group | P212121 | P212121 | P212121 | P212121 | P212121 |
| Cell dimension (Å) | 98.0, 116.6, 375.6 | 97.5, 116.4, 375.1 | 100.6, 119.5, 383.9 | 88.0, 136.8, 185.9 | 98.2, 114.7, 375.4 |
| Wave length (Å) | 1.0 | 1.0 | 1.0 | 0.89 | 1.0 |
| Resolution (Å) | 29.81–3.35 | 34.72–3.85 | 50.0–4.02 | 50.0–3.50 | 49.11–3.29 |
| (outer shell) | (3.47–3.35)a | (3.987–3.85) | (4.10–4.02) | (3.63–3.50) | (3.41–3.29) |
| Rmergeb | 0.101 (0.46) | 0.131 (0.957) | 0.106 (0.557) | 0.092 (0.449) | 0.150 (0.905) |
| Rmeasc | 0.106 (0.533) | 0.136 (1.005) | 0.113 (0.692) | 0.102 (0.554) | 0.153 (0.934) |
| 〈I〉/σI | 17.5 (1.1) | 12.0 (2.4) | 9.1 (1.4) | 11.5 (1.2) | 13.4 (2.7) |
| Completeness (%) | 0.97 (87.3) | 1.00 (1.00) | 0.93 (0.71) | 0.94 (0.84) | 0.93 (0.86) |
| Average redundancy | 8.9 | 14.6 | 5.0 | 4.3 | 21.6 |
| No. of unique reflections | 58,212 | 41,157 | 37,377 | 27,310 | 60,351 |
| No. free of reflections | 2343 | 1951 | 1881 | 1355 | 1982 |
| Model refinement | |||||
| Resolution (Å) | 22.41–3.35 | 21.30–3.85 | 20.11–4.02 | 21.43–3.50 | 33.54–3.29 |
| No. of molecules/AU | 2 | 2 | 2 | 1 | 2 |
| Rwork/Rfree | 0.2400/0.2826 | 0.2556/0.2910 | 0.2576/0.3026 | 0.2855/0.3149 | 0.2430/0.2848 |
| No. of protein atoms | 18,374 | 18,382 | 18,372 | 9117 | 18,374 |
| No. of residues (% complete) | 2369 (93%) | 2364 (93%) | 2369 (93%) | 1174 (92%) | 2369 (93%) |
| No. of cofactors | 0 | 2 ATP molecules | 0 | 0 | 0 |
| No. of solvents | 0 | 0 | 0 | 2 | 0 |
| r.m.s. deviations | |||||
| Bond length (Å) | 0.008 | 0.007 | 0.007 | 0.005 | 0.005 |
| Bond angle (°) | 1.21 | 1.06 | 1.02 | 1.08 | 0.66 |
| Ramachandran plot (%) | |||||
| Favorable | 95 | 95 | 95 | 96 | 97 |
| Additional allowed | 4.7 | 4.2 | 4.6 | 3.2 | 2.6 |
| Disallowed | 0.3 | 0.8 | 0.4 | 0.8 | 0.4 |
| PDB entry | 5KPD | 5KOY | 5KPI | 5KPJ | 5KO2 |
a Values in parentheses are for the highest resolution shells.
b Rmerge is defined as Σ|Ih,i − 〈Ih〉|/ΣIh,i, where Ih,i is the intensity for ith observation of a reflection with Miller index h, and 〈Ih〉 is the mean intensity for all measured Ih and Friedel pairs.
c Rmeas, redundancy-independent merging R-factor, is defined as Σ(n/(n − 1))1/2|Ih,i − 〈Ih〉|/ΣIh,i, where n is the number of observations for reflection h.