Table 1. Data-collection and refinement statistics.
Values in parentheses are for the last shell.
| His6-ChpT-Eu-DO3A | His6-ChpT-Native | |
|---|---|---|
| Data collection | ||
| Unit-cell parameters (Å) | a = 106.4, b = 210.0, c = 94.1 | a = 103.5, b = 210.2, c = 93.9 |
| Space group | C2221 | C2221 |
| Beamline | BM30, ESRF | PROXIMA1, SOLEIL |
| Wavelength (Å) | 1.776075 | 0.980110 |
| Temperature (K) | 100 | 100 |
| Detector | ADSC Quantum 315r | PILATUS 6M |
| Crystal-to-detector distance (mm) | 177 | 320 |
| Rotation range per image (°) | 1 | 0.2 |
| Exposure time per image (s) | 60 | 0.2 |
| Images collected | 180 | 1200 |
| Resolution (Å) | 47–2.5 (2.6–2.5) | 49–2.2 (2.3–2.2) |
| Unique reflections | 70189 (7765) | 52206 (6430) |
| Crystal mosaicity (°) | 0.146 | 0.085 |
| Completeness (%) | 99.6 (98.9) | 100 (100) |
| Redundancy | 3.7 (3.6) | 8.7 (9.2) |
| 〈I/σ(I)〉 | 9.8 (2.7) | 12.5 (2.9) |
| R merge † (%) | 10.1 (52.0) | 10.7 (81.8) |
| R meas ‡ (%) | 11.8 (60.9) | 11.4 (86.9) |
| Overall CCanom | 0.35 | — |
| CCanom (3.0 Å cutoff) | 0.45 | — |
| Refinement data | ||
| R work § (%) | 22.79 | |
| R free ¶ (%) | 26.38 | |
| Mean B (Å2) | 61.9 | |
| No. of non-H atoms | ||
| Protein | 4549 | |
| Ion | 1 | |
| Water | 159 | |
| R.m.s. deviations | ||
| Bond lengths (Å) | 0.024 | |
| Bond angles (°) | 2.034 | |
| Ramachandran statistics | ||
| Favoured (%) | 97.1 | |
| Allowed (%) | 2.7 | |
| Disallowed (%) | 0.2 | |
†
R
merge = 
, where I
i(hkl) is the observed intensity and 〈I(hkl)〉 is the average intensity for multiple measurements.
‡
R
meas = 100 × 
, where N is the number of times a given reflection has been observed.
§
R
work = 
, where F
obs is the observed structure factor and F
calc is the calculated structure factor.
¶
R free is the same as R work except calculated using 5% of the data that were not included in any refinement calculations.