Table 3. Data-collection and refinement statistics for cEptC.
Values in parentheses are for the outer shell.
| Native, Zn K edge | Native, Zn remote wavelength | SeMet derivative, Se K edge | |
|---|---|---|---|
| Data collection | |||
| Space group | C2221 | C2221 | P212121 |
| X-ray source | Advanced Light Source, 4.2.2 | Advanced Photon Source, 23-ID-B | Advanced Photon Source, 23-ID-B |
| Wavelength (Å) | 1.2680 | 1.0332 | 0.9795 |
| Temperature (K) | 100 | 100 | 100 |
| Unit-cell parameters (Å, °) | a = 121.9, b = 183.1, c = 121.5, α = β = γ = 90.0 | a = 122.5, b = 183.6, c = 121.7, α = β = γ = 90.0 | a = 119.1, b = 120.8, c = 182.7, α = β = γ = 90.0 |
| Resolution (Å) | 55–2.40 (2.46–2.40) | 50–2.50 (2.54–2.50) | 50–2.80 (2.85–2.80) |
| R merge † (%) | 11.2 (99.6) | 11.9 (95.5) | 12.1 (82.9) |
| CC1/2 ‡ (%) | 99.6 (67.4) | 99.0 (85.4) | 99.8 (75.6) |
| Average I/σ(I) | 10.6 (1.5) | 18.2 (2.8) | 14.3 (2.0) |
| No. of observed reflections | 392584 | 349675 | 729109 |
| No. of unique reflections | 53319 (3892) | 47144 (2327) | 119456 (5831) |
| Oscillation step (°) | 0.2 | 1.0 | 1.0 |
| No. of images | 900 | 180 | 360 |
| Exposure time per image (s) | 0.4 | 1.0 | 1.0 |
| Completeness (%) | 99.7 (99.6) | 99.9 (100) | 99.7 (97.6) |
| Multiplicity | 7.4 (7.4) | 7.4 (7.2) | 6.1 (4.9) |
| Monomers in asymmetric unit | 3 | 3 | 6 |
| Solvent content (%) | 61.8 | 60.6 | 59.0 |
| Matthews coefficient (Å3 Da−1) | 3.22 | 3.12 | 3.00 |
| Refinement | |||
| Resolution (Å) | 54.58–2.40 (2.43–2.40) | ||
| R work/R free § (%) | 21.5/25.6 (33.0/38.8) | ||
| No. of atoms | |||
| Overall | 7411 | ||
| Protein | 7378 | ||
| Ligand¶ | 15 | ||
| Water | 18 | ||
| Average B factors (Å2) | |||
| Overall | 49.8 | ||
| Protein | 49.8 | ||
| Ligand¶ | 44.3 | ||
| Water | 38.7 | ||
| R.m.s.d., bond lengths (Å) | 0.009 | ||
| R.m.s.d., bond angles (°) | 1.28 | ||
| Ramachandran favored (%) | 96.8 | ||
| Ramachandran allowed (%) | 3.2 | ||
| PDB code | 4tn0 | ||
†
R
merge = 
, where Ii(hkl) is the ith intensity measurement of reflection hkl and 〈I(hkl)〉 is the average intensity for all reflections.
‡
CC1/2 is the correlation coefficient between two random half data sets (Karplus & Diederichs, 2012 ▶; Diederichs & Karplus, 2013 ▶).
§
R
work/R
free = 
, where F
obs and F
calc are the observed and calculated structure factors, respectively.
¶
Includes phosphoryl group and Zn atoms.