Table 1.
X-ray Data Collection and Refinement Statistics for Holoenzyme Stc2 and Proline-Bound Stc2
| Stc2 SAD | Stc2 | Stc2/proline | |
|---|---|---|---|
| space group | P6322 | P6322 | P6322 |
| cell dimens (Å) | a = b = 97.859, | c = 179.372 | a = b = 97.140, c = 180.08 |
| protomer/ASU | 1 | 1 | 1 |
| wavelength (Å) | 1.738 | 1.0 | 1.0 |
| resolution (Å) | 50–1.9 (1.97– 1.9) | 28.2–1.6 (1.66–1.6) | 39.7–2.2 (2.32–2.2) |
| obsd reflns | 1 589 393 | 2 886 811 | 143 238 |
| unique reflns | 40 656 | 68 467 | 25 766 |
| completeness (%) | 99.2 (93.8) | 99.9 (100.0) | 98.7 (99.56) |
| Rmerge (%) | 9.8 (55.7) | 8.0 (53.7) | 17.1 (60) |
| 〈I/σ〉 | 44.5 (1.89) | 40.78 (6.2) | 6.9 (2.9) |
| redundancy | 39.4 (5.6) | 16.3 (18.0) | 5.6 (5.8) |
| R/Rfree | 17.8/20.9 | 17.8/20.9 | 18.74 (24.22) |
| average temperature factors (Å2) | |||
| protein/solvent | 27.6/37.8 | 18.7/32.1 | 23.12/24.5 |
| cluster/mono Fe | 24.4/32.8 | 11.9/17.3 | 15.8/23.2 |
| ligand | na | na | 34.4 |
| rmsd bonds/angles | 0.007/1.091 | 0.005/1.042 | 0.008/1.157 |
a
Rmerge = Σhkl Σi|Ihkl,i – 〈Ihkl〉I|/ΣhklΣi|Ihkl,i|, where 〈Ihkl〉 is the mean intensity of the multiple Ihkl,i observations for symmetry-related reflections. Numbers in parentheses indicate highest resolution shell.