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. Author manuscript; available in PMC: 2020 Jul 2.
Published in final edited form as: Structure. 2019 May 23;27(7):1114–1123.e3. doi: 10.1016/j.str.2019.04.007

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