Table I.
Crystallographic Statistics
| Data collection | SeMet WT-EsxB | SeMet WT-EsxB-His6 | WT-EsxB Y65F | WT-EsxB P67A |
|---|---|---|---|---|
| Space group | P212121 | P31 | P3121 | P212121 |
| Unit cell (Å, °) | a = 33.08, b = 38.39, c = 130.75, α = β = γ = 90 | a = b = 77.34, c = 71.23, α = β = 90, γ = 120 | a = b = 76.22, c = 71.38, α = β = 90, γ = 120 | a = 45.51, b = 96.20, c = 134.37, α = β = γ = 90 |
| MW Da (residue) | 10,362 (93)a | 11,040 (98)b | 10,346 (93)a | 10,336 (93)a |
| Mol (AU) | 2 | 4 | 2 | 2 |
| SeMet (AU) | 2 | 4 | 0 | 0 |
| Wavelength(Å) | 0.9793 (peak) | 0.9793 (peak) | 0.9792 | 0.9792 |
| Resolution(Å) | 1.44–50 | 1.88–50 | 1.28–50 | 1.52–50 |
| Number of unique reflections | 30,476c | 38,708c | 61,931 | 89,122 |
| Redundancy | 6.8 (5.0)d | 4.5 (4.0)e | 6.5 (5.2)f | 4.5 (2.5)g |
| Completeness (%) | 97.9 (85.2)d | 100.0 (99.9)e | 99.8 (99.9)f | 97.5 (80.4)g |
| Rmerge | 0.078 (0.440)d | 0.095 (0.616)e | 0.042 (0.657)f | 0.049 (0.373)g |
| I/σ(I) | 46.10 (4.22)d | 18.9 (2.18)e | 40.6 (2.15)f | 36.9 (2.57)g |
| Solvent content (%) | 38.0 | 55.5 | 57.4 | 48.1 |
| Phasing | ||||
| Range (Å) | 1.44–50 | 1.88–50 | 3.00–50h | 3.00–50h |
| RCullis (anomalous) | 0.66 | 0.90 | ||
| Figure of merit | 0.296 | 0.171 | ||
| Figure of merit after DM | 0.787 | 0.869 | ||
| Correlation coefficienth | 0.607 | 0.0.322 | ||
| Refinement | ||||
| Resolution | 1.44–29.0 | 1.88–48.8 | 1.28–33.62 | 1.52–40.60 |
| Reflections (work/test) | 28,829/1542 | 36,743/1939 | 58,759/3139 | 84,560/4457 |
| Rcrystal/Rfree (%) | 17.9/20.4 | 14.1/16.2 | 16.3/17.4 | 18.1/20.3 |
| RMS deviation from ideal geometry; bond length (Å)/angle (°) | 0.006/0.976 | 0.006/0.806 | 0.005/0.969 | 0.005/0.802 |
| No. of atoms (protein/HETATM) | 1371/198 | 2504/253 | 1304/161 | 4004/517 |
| Mean B value (Å2); (mainchain/sidechain) | 22.80/29.46 | 18.20/24.16 | 16.31/21.95 | 26.07/33.18 |
| Ramachandran favored (%)i; Ramachandran outliers (%)i | 100.0; 0.0 | 98.7; 0.0 | 98.8; 0.7 | 100.0; 0.0 |
| Rotamer outliers (%)i | 1.4 | 4.3 | 0.7 | 2.5 |
| Clashscorei | 6.67 | 12.43 | 3.78 | 7.34 |
| PDB deposit | 4J10 | 4IYI | 4J42 | 4J41 |
a
Including three N-terminal vector-derived residues, SNA.
b
Including eight C-terminal His-tag residues, AGHHHHHH.
c
Including Bijvoet pairs.
d
Last resolution bin, 1.44–1.46 Å.
e
Last resolution bin, 1.88–1.91 Å.
f
Last resolution bin, 1.28–1.30 Å.
g
Last resolution bin, 1.52–1.55 Å.
h
Molecular replacement.18
i
Defined by MolProbity.19