Table 1.
Diffraction data and refinement statistics.
| Native (PDB: 4XYO) | P2_S1 promoter (PDB: 4XXE) | P2_S2 promoter (PDB: 4XYQ) | P3_S1 promoter (PDB: 4XQQ) | P3_S2 promoter (PDB: 4XQJ) | P3_S2 promoter (PDB: 4XQN) | ||
|---|---|---|---|---|---|---|---|
| Diffraction Data | |||||||
| Wavelength (Å) | 0.97625 | 0.95372 | 1.54179 | 0.97625 | 0.95372 | 0.95372 | |
| Space group | P22121 | P42 | P41 | C121 | C121 | P1 | |
| Cell dimensions a, b, c (Å) α, β, γ (deg) | 31.27, 45.67, 95.45 | 97.03, 97.03, 51.11 | 47.77, 47.77, 100.25 | 79.02, 145.60, 62.10 β=93.09 | 91.03, 92.87, 45.15 β=98.59 | 45.17, 61.32, 64.1 α=91.09 β=97.48 γ=94.02 | |
| Resolution (Å) | 45.03–2.0 (2.25–2.0)# | 68.42–3.2 (3.32–3.20) | 50.12–2.4 (2.49–2.40) | 62.01–3.05 (3.26–3.05) | 35.02–1.9 (2.0–1.9) | 44.69–2.3 (2.38–2.3) | |
| aRsym (%) | 8.4 (66.9) | 12.6 (110.3) | 8.1 (46.1) | 9.6 (82.5) | 6.5 (66.2) | 10.0 (56.0) | |
| I/σI | 14.3 (3.4) | 14.1 (1.2) | 9.6 (2.9) | 6.9 (1.34) | 12.6 (2.1) | 6.9 (2.7) | |
| CC(1/2) | 0.99 (0.92) | 0.99 (0.70) | 0.996 (0.89) | 0.99 (0.90) | 0.99 (0.77) | 0.99 (0.8) | |
| No. of unique reflections | 9581 (669) | 8040 (777) | 8820 (838) | 13,297 (2408) | 29,281 (2957) | 29,349 (2898) | |
| Multiplicity | 12.3 (11.8) | 14.8 (15.6) | 4.2 (4.5) | 3.8 (3.8) | 4.4 (4.4) | 3.9 (3.9) | |
| Completeness (%) | 98 (91.8) | 99.96 (100) | 99.7 (100.0) | 99.3 (99.4) | 100 (100) | 97.1 (96.3) | |
| Refinement | |||||||
| bRcryst | 19.3 | 29.6 | 20.1 | 26.13 | 18.8 | 21.1 | |
| cRfree | 23.3 | 33.9 | 23.8 | 30.5 | 22.5 | 24.7 | |
| No. of residues/solvent/ligand | 99/77/5 | 254/0/0 | 135/22/4 | 460/0/0 | 247/166/25 | 491/95/9 | |
| Model | |||||||
| Ramachandran Statistics | |||||||
| Preferred (%) | 96.9 | 96 | 97.0 | 97 | 96.4 | 99 | |
| Allowed (%) | 3.1 | 3.0 | 3.0 | 3.0 | 3.6 | 1.0 | |
| Outliers (%) | 0 | 1 | 0 | 0 | 0 | 0 | |
| R.m.s. Deviations | |||||||
| Length (Å) | 0.009 | 0.011 | 0.012 | 0.009 | 0.011 | 0.012 | |
| Angle (°) | 1.34 | 1.49 | 1.61 | 1.33 | 1.54 | 1.64 | |
# Values in the parenthesis represent the outer resolution shell statistics
a
Rsym=Σhkl Σi |Ii(hkl)-<I(hkl)>|/Σhkl Σi Ii(hkl), where Ii(hkl) is the intensity of the ith reflection <I(hkl)> is the average intensity.
b
Rcryst=Σhkl|׀Fobs׀-׀Fcalc׀|/Σhkl׀FobsI.
c
Rfree was calculated as for Rcryst but using 5% of the data that were excluded from the refinement calculation.