Table 1.
Summary of the TnC/TnI1-47 complex structure determination
| Data collection | Native | PCMBS derivative
|
||
|---|---|---|---|---|
| λ1 (1.00866 Å) | λ2 (1.00395 Å) | λ3 (0.95373 Å) | ||
| Resolution (Å) | 25.0-2.3 | 25.0-2.8 | 25.0-2.8 | 25.0-2.8 |
| Reflections | ||||
| Total (N) | 37,214 | 22,050 | 21,747 | 23,003 |
| Unique (N) | 8,870 | 4,998 | 4.989 | 5,091 |
| Rsym* (%) | 5.0 | 5.3 | 6.0 | 5.1 |
| Completeness (%) | 96.3 (82.0)† | 94.1 | 94.4 | 94.8 |
| Riso‡ (%) | — | 22.2 | 23.2 | 24.0 |
| Phasing power§ | — | 3.0 | 3.1 | 3.0 |
| Refinement statistics | Stereochemistry | |||
| Resolution (Å)10.0-2.3 Å | RMSD bond length (Å)0.01 | |||
| Number of reflections8,736 | RMSD bond angles (°)1.28 | |||
| Rcryst¶ (%)22.2 | RMSD improper angles (°)0.72 | |||
| Rfree¶ (%)32.5 | ||||
| Number of protein atoms1,502 | ||||
| Number of water molecules89 | ||||
| Number of calcium ions2 | ||||
Rsym = ∑hkl ∑j | Ij (hkl) − < I (hkl) > |/∑hkl ∑j | < I (hkl) >, where Ij (hkl) and < I (hkl) > are the intensity of measurement j and the mean intensity for the reflection with indices hkl, respectively.
The completeness of reflections with I > 3σ(I) is shown in brackets.
Riso = ∑hkl || Fder(hkl) | − | Fnati (hkl)|| / ∑hkl | Fnati (hkl) |, where Fder (hkl) and Fnati (hkl) are the structure factors of the heavy atom derivative and the native for the reflection with indices hkl, respectively.
Phasing power = < Fh >/E, where <Fh> is the root mean square heavy-atom structure factor and E is the residual lack of closure error.
Rcryst,free = ∑hkl || Fcalc (hkl) | − | Fobs (hkl) ||/∑hkl | Fobs |, where the crystallographic R factor is calculated including and excluding the refinement reflections. The free reflections constituted 7% of the total number of reflections.