TABLE 1.
Data collection and refinement statistics
| SeMET GDAP1-core | |
|---|---|
| PDB ID | 6UIH |
| Data collection | |
| Space group | I432 |
| Cell dimensions | |
| a = b=c (Å) | 196.6 |
| α = β=γ (°) | 90 |
| Unique Reflections | 15,877 |
| Resolution (Å) | 98.3 – 2.83 (2.88–2.83)a |
| Rpim (%)b | 1.3 (28.7) |
| I/σI | 37.3 (2.3) |
| Completeness (%) | 100.0 (100.0) |
| Redundancy | 70.1 (79.1) |
| CC(1/2) (%) | 99.96 (86.42) |
| Anomalous Completeness | 100 (100) |
| Anomalous Multiplicity | 37.9 (41.6) |
| CC (ano) | 0.868 (0.011) |
| Wilson B-factor (Å2) | 93.2 |
| Refinement | |
| Resolution (Å) | 98.0 – 2.83 |
| Rworkc / Rfreed (%) | 21.5 / 22.7 |
| Number of atoms | 3248 |
| Avg B-factors (Å2) | 98.0 |
| R.m.s. deviations | |
| Bond lengths (Å) | 0.014 |
| Bond angles (°) | 1.291 |
| Ramachandran | |
| Favored, Allowed, Outliers (%) | 95.3, 4.7, 0.0 |
| Clashscore | 0.92 |
a
Values in parentheses are for highest-resolution shell.
b
Rpim = Σh [1/(/nh−1)]1/2 * Σi |<Ih> − Ih,i| / Σh Σi Ih,i where h represents unique reflections, i are their symmetry-equivalents, nh denotes the multiplicity, <I> is the average intensity of multiple measurements.
c
Rwork = Σhkl∥Fobs(hkl)∥ − Fcalc (hkl)∥/Σhkl|Fobs(hkl)|.
d
Rfree represents the cross-validation R factor for 7.5% of the reflections against which the model was not refined. A total of 1200 reflections are contained in this test set.