Table 1 X-ray crystallography for data collection and refinement statistics of new PLTs
From: Discovery of mono-ADP ribosylating toxins with high structural homology to Pseudomonas exotoxin A
Cfx | Hmx | Jlx | Spx | |
|---|---|---|---|---|
Data collection | ||||
Beamline | DLS-I03 | DLS-I04 | DLS-I04 | DLS-I04 |
Wavelength (Å) | 0.9763 | 0.9795 | 0.9793 | 0.9795 |
Space group | P6222 | P 212121 | C 121 | P 31 |
Cell dimensions: | ||||
a, b, c (Å) | 141.8, 141.8, 202.7 | 66.3, 76.0, 130.5 | 224.6, 143.2, 110.7 | 121.0, 121.0, 125.3 |
α, β, γ (°) | 90.0, 90.0, 120.0 | 90.0, 90.0, 90.0 | 90.0, 119.4, 90.0 | 90.0, 90.0, 120.0 |
Resolution (Å) | 70.9–2.80 (2.95–2.80)a | 65.7–1.35 (1.37–1.35)a | 115.6–1.75 (1.95–1.75)a | 104.8–1.79 (1.82–1.79)a |
No. total/unique reflections | 1,201,539/30,359 | 1,698,060/143,804 | 2,627,243/186,952 | 4,151,385/193,517 |
Rmeas | 0.505 (5.88)a | 0.067 (1.86)a | 0.103 (2.15)a | 0.287 (3.78)a |
Rpim | 0.109 (1.26)a | 0.026 (1.01)a | 0.028 (0.558)a | 0.062 (0.811)a |
CC1/2 | 0.998 (0.439)a | 1.00 (0.437)a | 1.00 (0.722)a | 0.997 (0.339)a |
<I/σ(I)> | 7.6 (0.9)a | 16.3 (0.7)a | 12.5 (1.2)a | 7.5 (0.4)a |
Completeness (%) | 100 (100)a | 99.1 (90.8)a | 94.6 (71.3)a | 100 (99.7)a |
Redundancy | 39.6 (41.2)a | 11.8 (5.7)a | 14.1 (14.7)a | 21.5 (21.2)a |
Refinement | ||||
Rwork/Rfree | 0.237/0.259 | 0.139/0.173 | 0.213/0.247 | 0.185/0.220 |
B-factors (Ab) | ||||
Protein (all atoms)b | 86.6 | 23.7 | 31.7/33.4/33.7/32.9 | 36.0/37.5/35.2 |
Solvent | 54.8 | 37.2 | 32.7 | 39.6 |
R.m.s.d. Bond lengths (Å) | 0.005 | 0.008 | 0.006 | 0.005 |
R.m.s.d. Bond angles (°) | 1.40 | 1.45 | 1.35 | 1.28 |
Ramachandran statistics | ||||
Favoured (%) | 92.2 | 99.0 | 97.2 | 97.2 |
Outliers (%) | 1.8 | 0.00 | 0.20 | 0.11 |
Clashscorec | 4.29 | 4.31 | 3.72 | 2.35 |
PDB ID | 9G7M | 9G7N | 9G7O | 9G7P |