Table 1.
EspB7-278
(PDB: 4XWP) |
EspB7-278
(PDB: 4XXX) |
EspB7-278
(PDB: 4XXN) |
EspB1-460
(PDB: 4XY3) |
|
---|---|---|---|---|
Data collection | ||||
Space group | C2221 | C2221 | I222 | C2221 |
Cell dimensions □□ | ||||
a, b, c (Å) | 66.24, 69.51, 119.14 |
67.34, 69.58, 119.60 | 73.12, 93.07, 142.94 |
72.11, 146.49, 94.22 |
α□ β□ γ□ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
Resolution (Å) | 59.6–1.82 (1.92– 2.00)1 |
59.8–1.50 (1.58– 1.50) |
71.5–2.14 (2.26– 2.14) |
47.11–3.04 (3.20– 3.04) |
R sym | 0.060 (0.945) | 0.047 (0.747) | 0.092 (0.873) | 0.135 (0.917) |
CC1/22 | 99.9 (86.3) | 100.0 (88.4) | 99.7 (54.1) | |
I / σI | 17.8 (2.4) | 18.6 (2.0) | 13.8 (2.83) | 9.0 (1.73) |
Completeness (%) | 100.0 (100.0) | 99.7 (98.3) | 97.8 (98.7) | 95.7 (97.5) |
Multiplicity | 6.9 (7.0) | 5.4 (5.1) | 5.4 (5.5) | 5.1 (5.1) |
Refinement | ||||
Resolution (Å) | 59.6–1.82 | 59.8–1.50 | 71.5–2.14 | 47.11–3.04 |
No. reflections (total / free) |
25047 / 1264 | 44892 / 2191 | 26733 / 1385 | 9490 / 491 |
Rwork / Rfree | 0.199 / 0.234 | 0.194 / 0.218 | 0.204 / 0.251 | 0.220 / 0.266 |
No. atoms | ||||
Protein | 1863 | 1972 | 1875 | 1903 |
Ligand/ion | 1 | 13 | 2 | 0 |
Water | 159 | 263 | 174 | 0 |
B-factors | ||||
Protein | 37.6 | 27.2 | 45.6 | 82.5 |
Ligand/ion | 56.8 | 36.0 | 50.8 | |
Water | 43.4 | 36.5 | 46.6 | |
Wilson B | 37.2 | 27.6 | 40.8 | 63.0 |
R.m.s. deviations | ||||
Bond lengths (Å) | 0.009 | 0.014 | 0.010 | 0.008 |
Bond angles (°) | 1.228 | 1.518 | 1.312 | 1.220 |
Ramachandran distribution (%)3 |
||||
Favored | 100.0 | 100.0 | 98.7 | 94.6 |
Outliers | 0.0 | 0.0 | 0.0 | 0.8 |
Values in parentheses are for the highest-resolution shell.
Half-set correlation coefficient CC1/2 as defined in Karplus and Diederichs (Karplus and Diederichs, 2012) and calculated using XSCALE (Kabsch, 2010) or Scala (Evans, 2006).
Calculated using the MolProbity server (http://molprobity.biochem.duke.edu) (Chen et al., 2010).