Table 1.
X-ray data collection and refinement statistics for AhlB structures
| AhlB soluble PDB: 6GRK | AhlB pore SeMet PDB: 6GRJ | AhlB pore Form 2 PDB: 6H2F | |
|---|---|---|---|
| Data collection | |||
| Beamline | I03 | I03 | I02 |
| Wavelength (Å) | 0.9794 | 0.9794 | 0.9795 |
| Space group | C2 | C2 | C2221 |
| Cell dimensions | |||
| a, b, c (Å) = | 133.5, 79.8, 111.0 | 363.6, 116.5, 217.4 | 117.7, 178.2, 485.6 |
| α, β, γ(o) = | 90, 90.2, 90 | 90, 118.0, 90 | 90, 90, 90 |
| Molecules per asymmetric unit | 3 | 10 | 10 |
| Resolution (Å)a |
2.33–58.35 (2.33–2.39) |
2.94–107.58 (2.94–2.99) |
2.55–39.55 (2.55–2.73) |
| Total reflectionsa |
162245 (12843) |
1150390 (52927) |
1053972 (195594) |
| Unique reflectionsa |
49042 (3660) |
169188 (8317) |
165659 (29762) |
| R merge a,b |
0.074 (0.50) |
0.20 (1.8) |
0.19 (0.63) |
| R pim a,c |
0.070 (0.46) |
0.082 (0.76) |
0.12 (0.40) |
| Mean I/σ(I)a | 9.1 (2.0) | 6.7 (1.0) | 6.6 (2.7) |
| Completeness (%)a | 98.1 (99.8) | 99.1 (98.0) | 100 (100) |
| Multiplicitya | 3.3 (3.5) | 6.8 (6.4) | 6.4 (6.6) |
| Mid-slope | 1.025 | ||
| dF/F | 0.186 | ||
| Refinement | |||
| No. of non-H atoms | 7875 | 24386 | 24766 |
| Rwork/Rfree | 0.22/0.25 | 0.22/0.24 | 0.19/0.28 |
| Average B factors (Å2) | 49 | 70 | 42 |
| Bond length rmsd (Å) | 0.0095 | 0.011 | 0.011 |
| Bond angle rmsd (°) | 1.41 | 1.57 | 1.57 |
| Ramachandran favoured/allowed (%) | 95.8/100 | 97.9/100 | 96.1/100 |
aValues in brackets are for data in the high-resolution shell
bRmerge = Σhkl Σi| Ii − Im|/Σhkl Σi Ii
cRpim = Σhkl√1/n − 1Σi=1|Ii − Im|/Σhkl Σi Ii, where Ii and Im are the observed intensity and mean intensity of related reflections, respectively