Table 2.
X-ray crystallographic data set and refinement statistics for K170P, E234P and Δ230–240 HCA II.
| K170P | E234P | Δ230–240 | |
|---|---|---|---|
| PDB Accession Number | 4QK1 | 4QK2 | 4QK3 |
| Wavelength (Å) | 1.5418 | 1.5418 | 0.9177 |
| Spacegroup | P212121 | P21 | P212121 |
| Unit cell parameters (Å; °) | a = 42.0, b = 69.0, c = 73.6; β = 90 | a = 42.2, b = 41.1, c = 71.9; β = 104.3 | a = 42.1, b = 69.0, c = 74.2; β = 90 |
| Resolution | 20.0 – 1.60 (1.66 – 1.60)* | 20.0 – 1.52 (1.57 – 1.52) | 20.0 – 1.35 (1.40 – 1.35) |
| Total number of measured reflections | 179331 | 259705 | 168087 |
| Total number of unique reflections | 27184 | 33910 | 44710 |
| Rsyma(%) | 10.4 (43.9) | 8.2 (24.2) | 12.0 (48.0) |
| I / σ I | 11.4 (3.2) | 25.8 (4.4) | 11.2 (2.0) |
| Completeness (%) | 93.9 (99.8) | 93.4 (89.1) | 91.9 (93.8) |
| Redundancy | 6.6 (6.8) | 7.7 (7.7) | 3.8 (3.3) |
| Rcryst (%) | 17.7 | 15.9 | 21.7 |
| Rfree (%) | 22.3 | 17.8 | 25.0 |
| Residue Number | 256 | 257 | 246 |
| Number of water molecules | 195 | 275 | 167 |
| r.m.s.d.: Bond lengths (Å); angles (°) | 0.011; 1.486 | 0.008; 1.215 | 0.010; 1.440 |
| Coordinate error (Å) | 0.3 | 0.2 | 0.2 |
| Ramachandran statistics (%): Most favored; allowed | 94.9; 5.1 | 96.9; 3.1 | 94.6; 5.4 |
| Average B-factors (Å2): All; main-; side-chain; solvent | 28.4; 25.4; 30.2; 32.9 | 17.0; 13.0; 17.4; 29.5 | 21.9; 17.6; 23.6; 34.5 |
a
Rsym is defined as ∑hkl ∑i |(Ii(hkl)−<Ii(hkl) >|/ ∑hkl∑iIi(hkl) × 100, where Ii(hkl)is the intensity of an individual reflection and <Ii(hkl) > is the average intensity for this reflection; the summation is over all intensities.
b
Rcryst = (∑|Fo − Fc|/∑ |Fo|) × 100
c
Rfree is calculated in the same way as Rcryst except it is for data omitted from refinement (5% of reflections for all data sets).
*
Values in parentheses are for the highest resolution shell.