Table 1 X-ray Crystallographic Data collection and structure refinement statistics.
From: TCTP contains a BH3-like domain, which instead of inhibiting, activates Bcl-xL
Data collection | |
|---|---|
X-ray source | ESRF ID29 |
Wavelength (Å) | 0.97625 |
Data collection temperature (K) | 100 |
Detector | Pilatus 6MF |
Crystal-detector distance (mm) | 383.18 |
Total rotation range (°) | 180 |
Exposure range (°) and time (s) per image | 0.1, 0.04 |
Mosaicity (°) | 0.474 |
Cell parameters (Å) | a = 100.36, b = 100.36, c = 105.04, α = β = γ = 90° |
Space group | P41212 |
Resolution range (outer shell) (Å) | 46.50-2.10 (2.23–2.10) |
Total number of reflections | 404573 (61254) |
Number of unique reflections | 31973 (4976) |
Completeness (%) | 99.7 (98.4) |
Multiplicity | 12.7 (12.2) |
<I/σ(I)> | 19.2 (1.1) |
Rmerge | 0.074 (2.2) |
R meas | 0.077 (2.320) |
CC1/2 | 0.999 (0.436) |
Refinement | |
Resolution range (Å) | 37.45 − 2.10 (2.174 − 2.10) |
R-work/R-free | 0.185 (0.347)/0.221 (0.361) |
Number of atoms | 3444 |
Protein; ligands; water | 3377; 10; 57 |
Protein residues | 418 |
RMS deviations from ideal bond lengths (Å)* | 0.003 |
RMS deviations from ideal bond angles (°)* | 0.77 |
Ramachandran favored (%) | 98 |
Ramachandran outliers (%) | 0 |
Average B-factor (Å2) | 69.10 |
macromolecules; ligands; solvent | 69.2; 88.10; 59.10 |
Molprobity Validation | |
Rotamer and C-beta outliers | 0.3%; 0. |
Clashscore and Overall score | 2.42; 1.01 |
