Table 1. Data collection and refinement statistics.
| Data Collection | PDB code:4MA9 | PDB code: 4MAB |
|---|---|---|
| Structure | WTDTT | C165ADTT |
| Space group | C2221 | C2221 |
| Unit cell a, b, c (Å) | 126.81, 171.13, 135.34 | 127.23, 172.42, 136.21 |
| Resolution (Å) | 36.8-1.82 (1.92-1.82)a | 29.2-1.90 (2.00-1.90) |
| Completeness (%) | 96.7 (91.1) | 100.0 (100.0) |
| Unique reflections | 126642 (17246) | 117456 (17015) |
| Multiplicity | 13.0 (12.7) | 6.8 (6.4) |
| Rmeas (%) | 23.1b (408) | 23.8c (1048) |
| <I/σ> | 10.6 (0.6)d | 6.2 (0.2)e |
| CC1/2 | 1.00 (0.16) | 0.995 (0.20) |
| Refinement | ||
| Resolution range (Å) | 36.7-1.82 | 29.2-1.90 |
| R-factor (%) | 20.4 | 19.8 |
| R-free (%) | 24.0 | 23.9 |
| Molecules in AU | 5 | 5 |
| Protein residues | 907 | 909 |
| Water molecules | 518 | 232 |
| Total atoms | 14776 | 14454 |
| RMSD lengths (Å) | 0.012 | 0.016 |
| RMSD angles (°) | 1.3 | 1.6 |
| Ramachandran plotf | ||
| φ, ψ-Preferred (%) | 97.6 | 97.2 |
| φ, ψ-Allowed (%) | 2.4 | 2.7 |
| φ, ψ-Outliers (%) | 0.0 | 0.1g |
| B factors | 1 TLS group/monomer | 1 TLS group/monomer |
| <Main chain> (Å2) | 48 | 56 |
| <Side chains & waters> (Å2) | 59 | 64 |
a
Values in parentheses are for the highest resolution shell and preceding values are for all data.
b
Rmeas in the inner shell (40-5.76 Å) is 3.3%.
c
Rmeas in the inner shell (30-6.01 Å) is 3.8%.
d
<I/σ> of the inner shell is 58.1 and falls to ∼2 at 2.15 Å.
e
<I/σ> of the inner shell is 30.8 and falls to ∼2 at 2.30 Å.
f
Preferred, allowed, and outlier angles as assigned by Molprobity.66
g
V164 chain A has weak density but is near an allowed region.