TABLE 3.
Data collection and refinement statistics
| Parameter | Value for data or structurea
|
|
|---|---|---|
| CheY-CheZC15 | CheY-CheZC19 | |
| Data collection | ||
| Wavelength | 0.97931 | 0.9795 |
| Lattice | P1 | P21212 |
| Cell | ||
| a, b, c (Å) | 34.8, 53.7, 65.6 | 65.1, 163.0, 37.3 |
| α, β, γ (°) | 90.2, 102.9, 90.2 | 90.0, 90.0, 90.0 |
| Resolution (Å) | 30.0-2.7 (2.8-2.7) | 30.0-2.6 (2.7-2.6) |
| Rsymb | 0.061 (0.508) | 0.137 (0.350) |
| Completeness (%) | 98.8 (98.4) | 99.5 (99.2) |
| Redundancy | 3.9 (3.9) | 8.4 (8.6) |
| I/σI | 22.4 (2.8) | 15.4 (6.4) |
| Refinement | ||
| Resolution (Å) | 30.0-2.7 | 30.0-2.6 |
| Rworkc | 0.205 | 0.213 |
| Rfreed | 0.285 | 0.274 |
| No. of reflections | 11,332 | 12,004 |
| No. of protein atoms | 2039 | 3308 |
| No. of small molecules | ||
| Magnesium ion | 2 | 3 |
| BeF3− | 0 | 3 |
| MES | 0 | 1 |
| Water | 16 | 54 |
| rmsd values from ideality | ||
| Bond lengths (Å) | 0.012 | 0.014 |
| Bond angles (°) | 1.033 | 1.124 |
| Avg B value for all atoms (Å2) | 33.6 | 22.2 |
a
Values corresponding to highest-resolution shells are shown in parentheses.
b
Rsym, (Σ|Iobs − Iavg|)/(ΣIavg), where Iobs is the observed integrated intensity and Iavg is the average integrated intensity from multiple measurements.
c
Rwork, (Σ‖Fobs|(hkl) − |Fcalc|(hkl)|)/(Σ|Fobs|(hkl)), where Fobs and Fcalc are the observed and calculated structure factor amplitudes for hkl indices, respectively.
d
Rfree is identical to Rwork but is calculated from 10% of the reflections set aside as a disjoint set prior to refinement.