TABLE 1.
Data collection and refinement statistics (PDB ID 4fmt)
| Data collection | Native | Au derivative | |
|---|---|---|---|
| Wavelength (Å) | 0.9795 | 1.0395 | 0.8731 |
| Resolution range (Å) | 65–2.3 | 48–2.95 | 48.0–3.07 |
| No. observations | 181765 | 92087 | 83223 |
| No. unique reflections | 52631 | 24702 | 21925 |
| Completeness (%)a | 97.3 (97.5) | 97.7 (98.0) | 97.6 (98.5) |
| Mean I/σ (I)a | 10.7 (1.8) | 11.2 (2.3) | 10.8 (2.9) |
| Rmerge on I (%)a | 8.7 (83.5) | 9.3 (49.8) | 9.9 (41.5) |
| Rmeas on I (%)a | 10.3 (99.7) | 12.5 (67.8) | 13.4 (56.5) |
| Rpim on I (%)a | 5.5 (53.5) | 8.3 (45.7) | 8.9 (38.1) |
| High resolution shell | 2.42–2.3 | 3.11–2.95 | 3.24–3.07 |
| Model and refinement statistics | |||
| No. reflections (total) | 52619 | ||
| No. reflections (test) | 2682 | ||
| Cutoff criteria | |F|>0 | ||
| Rcryst | 18.4 | ||
| Rfree | 21.4 | ||
| Restraints (RMS observed) | |||
| Bond angle (°) | 1.02 | ||
| Bond length (Å) | 0.010 | ||
| MolProbity Scores | |||
| All-atom clash score | 5.7 | ||
| Ramachandran plot Favored (allowed, %) | 98.9 (100) | ||
| Rotamer outliers (%) | 0.9 | ||
| Average isotropic B-value (Å2)b | 54.2 (51.4) | ||
| ESU based on Rfree (Å) | 0.17 | ||
| Protein chains/residues/atoms | 4/833/6118 | ||
a
Highest resolution shell in parentheses.
b
This value represents the total B that includes TLS and residual B components. Wilson B-value in parenthesis.
Rmerge= ∑hkl ∑i|Ii(hkl)−<I(hkl)>|/∑hkl ∑ iIi(hkl), Rmeas(redundancy-independent Rmerge) = ∑hkl[Nhkl/(Nhkl−1)]½ ∑i|Ii(hkl) −<I(hkl)>|/ ∑hkl ∑iIi(hkl), and Rpim(precision-indicating Rmerge)= ∑hkl[1/(Nhkl−1)]½ ∑i|Ii(hkl)−<I(hkl)>|/ ∑hkl ∑iIi(hkl).
Rcryst = ∑| |Fobs|−|Fcalc| | / ∑|Fobs|, where Fcalc and Fobs are the calculated and observed structure factor amplitudes, respectively. Rfree = as for Rcryst, but for 5.0% of the total reflections chosen at random and omitted from refinement.
ESU = Estimated overall coordinate error.