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. Author manuscript; available in PMC: 2020 Jan 18.
Published in final edited form as: J Mol Biol. 2018 Nov 10;431(2):289–307. doi: 10.1016/j.jmb.2018.11.003

Table 1.

Data collection and refinement statistics.

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
a

Values in parentheses are for the highest-resolution shell.

b

CC1/2 correlation coefficient as defined in Karplus & Diederichs [42] and calculated by XSCALE [41].

c

Calculated using the MolProbity server (http://molprobity.biochem.duke.edu) [76].