Table 1.
T4L-EspG1 M. kansasii PDB 5VBA |
EspG3 M. marinum PDB 5DLB |
EspG3 M. smegmatis PDB 4L4W |
EspG3 M. smegmatis PDB 4RCL |
EspG3 M. smegmatis PDB 5SXL |
|
---|---|---|---|---|---|
Data collection | |||||
Wavelength (Å) | 1.0000 | 1.0702 | 0.9793 | 1.0000 | 1.0000 |
Space group | P212121 | C2 | C2221 | P43212 | P3221 |
Cell dimensions: | |||||
a, b, c (Å) | 64.14, 81.69, | 112.21, 46.02, | 47.08, 123.69, | 92.68, 92.68, 158.85 | 59.15, 59.15, |
160.02 | 58.01 | 180.85 | 183.1 | ||
α, β, γ (°) | 90, 90, 90 | 90, 92.24, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 120 |
Resolution (Å) | 59.54–2.27 (2.33– 2.27)a |
57.96–1.77 (1.87– 1.77) |
45.21–2.04 (2.09– 2.04) |
46.34–2.70 (2.77–2.70) | 39.24–2.46 (2.52–2.46) |
Rsym | 0.097 (1.110) | 0.066 (0.827) | 0.087 (0.809) | 0.087 (1.600) | 0.075 (0.882) |
CC1/2b | 99.7 (58.3) | 99.5 (65.9) | 99.7 (64.6) | 99.9 (76.2) | 99.8 (79.3) |
I / σI | 11.1 (1.74) | 12.6 (1.40) | 12.2 (1.55) | 19.8 (1.92) | 12.2 (1.62) |
Completeness (%) | 99.8 (100.0) | 89.0 (90.0) | 97.6 (79.5) | 99.8 (98.5) | 99.6 (99.5) |
Multiplicity | 6.3 (6.5) | 3.2 (3.4) | 5.5 (3.1) | 11.1 (11.2) | 5.4 (5.5) |
Refinement | |||||
Resolution (Å) | 59.54–2.27 | 57.96–1.77 | 45.21–2.04 | 46.34–2.70 | 39.24–2.46 |
No. reflections (total / free) | 39576 / 1882 | 24426 / 1310 | 33548 / 1682 | 19765 / 1008 | 13963 / 707 |
Rwork / Rfree | 0.214 / 0.251 | 0.209 / 0.245 | 0.186 / 0.231 | 0.230 / 0.278 | 0.206 / 0.247 |
Number of atoms: | |||||
Protein | 6288 | 1944 | 4003 | 3709 | 2078 |
Ligand/ion | 10 | 140 | |||
Water | 56 | 65 | 225 | 14 | 17 |
B-factors: | |||||
Protein | 61.6 | 37.8 | 37.9 | 92.1 | 81.7 |
Ligand/ion | 68.1 | 72.2 | |||
Water | 48.5 | 47.1 | 39.3 | 40.6 | 63.4 |
All atoms | 61.5 | 40.4 | 38.0 | 91.9 | 81.6 |
Wilson B | 47.8 | 38.0 | 37.2 | 74.7 | 67.6 |
R.m.s. deviations: | |||||
Bond lengths (Å) | 0.004 | 0.019 | 0.008 | 0.003 | 0.002 |
Bond angles (°) | 0.657 | 2.130 | 1.166 | 0.722 | 0.494 |
Ramachandran distributionc (%): |
|||||
Favored | 97.73 | 94.16 | 97.32 | 96.07 | 95.97 |
Outliers | 0.13 | 0.39 | 0 | 0.21 | 0.37 |
Values in parentheses are for the highest-resolution shell.
CC1/2 correlation coefficient as defined in Karplus & Diederichs [42] and calculated by XSCALE [41].
Calculated using the MolProbity server (http://molprobity.biochem.duke.edu) [76].