Table 1.
Crystallographic data collection and refinement statistics for MsbA in the presence and absence of lipid A
| Data Collection | ||
|---|---|---|
| With lipid A | Apo | |
| Beamline | SSRL BL7–1 | SSRL BL11–1 |
| Wavelength | 1.12708 | 0.97945 |
| Space group | P21212 | P21212 |
| Unit cell parameters (Å) | 82.0, 154.8, 228.9 | 82.3, 153.2, 232.5 |
| Resolution range (Å) | 48.0 – 2.80a | 46.8 – 4.46 |
| Total observationsb | 306,422 (11,670) | 42,949 (1957) |
| Unique reflections | 60,957 (2847) | 15,470 (683) |
| Redundancy | 5.0 (4.1) | 2.8 (2.9) |
| Completeness (%) | 84.9 (81.5) | 85.0 (75.8) |
| < />/<σ/> | 10.0 (0.5) | 10.0 (0.6) |
| Rmerge (%)c | 13.6 (317) | 11.4 (166) |
| Rmeas (%)d | 14.8 (358) | 13.8 (201) |
| Rpim (%)e | 5.7 (161) | 7.7 (111) |
| Wilson B value (Å2) | 68 | 194 |
| CC1/2f | 89.3 (44.0) | 95.0 (85.8) |
| MR model | PDB-3B5W | PDB-6BL6 |
| Refinement | ||
| Resolution range (Å) | 48.0–2.80 (2.85–2.80) | 46.8–4.46 (4.81–4.46) |
| Reflections(work, free) | 54303 (3269) | 14246 (719) |
| Rwork (%) | 26.9 (53.6) | 30.7 (39.9) |
| Rfree (%) | 30.1 (52.6) | 33.9 (44.2) |
| Non-hydrogen atoms | 8894 | 8894 |
| Protein residues | 1150 | 1150 |
| RMS (bonds, Å) | 0.009 | 0.003 |
| RMS (angles) | 1.37 | 0.779 |
| Ramachandran values | ||
| favored (%) | 93.5 | 93.5 |
| allowed (%) | 5.4 | 5.4 |
| outliers (%) | 1.1 | 1.1 |
| Clashscoreg | 1.7 | 2.7 |
| Average B-value (Å2) | 116 | 272 |
| PDB ID code | 6BL6 | 6O30 |
a
Effective resolution 2.96 Å. Resolution where (<I>/<σI>=2) 3.08–3.15 Å
b
Numbers in parentheses are for highest resolution shell
c
Rmerge = Σhkl Σi=1,n|Ii(hkl)− <I(hkl)>| / Σhkl Σi=1,n Ii(hkl)
d
Rmeas = Σhkl √(n/n−1) Σi=1,n|Ii(hkl)− <I(hkl)>| / Σhkl Σi=1,n Ii(hkl)
e
Rpim = Σhkl √(1/n−1) Σi=1,n|Ii(hkl)− <I(hkl)>| / Σhkl Σi=1,n Ii(hkl)
f
CC1/2 = Pearson Correlation Coefficient between two random half datasets
g
Number of unfavorable all-atom steric overlaps ≥ 0.4Å per 1000 atoms