Table 1.
Data collection and refinement statistics
| Dataset | Wildtype |
NfnB |
NfnB |
|---|---|---|---|
| NfnB | Y88A | Y88F | |
| PDB ID | 7DP0 | 7DP1 | 7DP2 |
| Data collection | |||
| Wavelength (Å) | 0.97933 | 0.97934 | 0.97933 |
| Resolution (Å) | 50.0–2.10 (2.18–2.10)a | 50.0–2.00 (2.07–2.00) | 50.0–2.40 (2.49–2.40) |
| Unique reflections | 26,605 | 29,391 | 17,096 |
| Multiplicity | 13.4 (13.4) | 12.9 (13.0) | 14.0 (14.0) |
| Completeness (%) | 99.9 (100.0) | 99.9 (100.0) | 99.9 (100.0) |
| Mean I/sigma(I) | 12.7 (1.5) | 19.4 (1.3) | 20.2 (1.3) |
| Wilson B-factor (Å2) | 37.7 | 36.9 | 57.7 |
| R-mergeb | 0.27 (1.91) | 0.16 (2.35) | 0.17 (2.35) |
| CC1/2c | 1.00 (0.43) | 0.99 (0.54) | 0.99 (0.45) |
| Space group | P43212 | P43212 | P43212 |
| Unit cell a, b, c (Å) | 90.6, 90.6, 101.6 | 90.8, 90.8, 102.2 | 90.4, 90.4, 101.7 |
| α, β, γ (º) | 90.0 | 90.0 | 90.0 |
| Refinement | |||
| Rworkd (%) | 17.9 | 20.0 | 18.5 |
| Rfreee (%) | 23.3 | 25.7 | 25.7 |
| No. of atoms | 3631 | 3486 | 3520 |
| Macromolecules | 3492 | 3367 | 3449 |
| Ligands | 62 | 62 | 62 |
| Water | 77 | 57 | 9 |
| RMS (bonds) (Å) | 0.009 | 0.008 | 0.009 |
| RMS (angles) (º) | 1.15 | 1.21 | 1.27 |
| Ramachandran | |||
| Favored (%) | 98.2 | 98.4 | 97.7 |
| Outliers (%) | 0.00 | 0.00 | 0.00 |
| Average B-factor (Å2) | |||
| Macromolecules | 46.4 | 53.5 | 68.9 |
| Ligands | 29.4 | 36.5 | 47.8 |
| Water | 39.7 | 46.5 | 59.3 |
a
Numbers in parentheses refer to data in the highest resolution shell.
b
Rmerge = Σ|Ih − <Ih>|/ΣIh, where Ih is the observed intensity and <Ih> is the average intensity.
c
The CC1/2 is the Pearson correlation coefficient (CC) calculated from each subset containing a random half of the measurements of unique reflection.
d
Rwork = Σ||Fobs| − |Fcal||/Σ|Fobs|.
e
Rfree is the same as Rwork for a selected subset (5%) of the reflections that was not included in prior refinement calculations.