Table 1.
Crystallographic statistics for wild type and imidazole bound Ath αDOX.
| Crystallographic Parameter | WT | WT + Imidazole | Y386F Peak | Y386F Inflection | Y386F Remote |
|---|---|---|---|---|---|
|
| |||||
| Space group | P4322 | P4322 | P4322 | P4322 | P4322 |
| No. in asymmetric unit | 1 | 1 | 1 | 1 | 1 |
| Unit cell length (Å) | |||||
| a | 102.150 | 101.935 | 101.880 | 101.929 | 101.932 |
| b | 102.150 | 101.935 | 101.880 | 101.929 | 101.932 |
| c | 137.565 | 137.510 | 137.646 | 137.703 | 137.703 |
| α=β=γ (°) | 90 | 90 | 90 | 90 | 90 |
| Wavelength (Å) | 0.976 | 1.033 | 1.73866 | 1.74061 | 1.65312 |
| Resolution (Å) | 30-1.70 | 50.0-1.51 | 50-2.1 | 50-2.1 | 50-2.1 |
| Highest res. shell (Å)a | 1.73-1.70 | 1.54-1.51 | 2.14-2.1 | 2.14-2.1 | 2.14-2.1 |
| Rmergeb | 7.1 (55.8) | 6.7 (52.7) | 10.0 (65.3) | 9.4 (62.0) | 9.0 (56.1) |
| Total observations | 1066737 | 893125 | 1099250 | 544540 | 591135 |
| Total unique | 79943 | 107022 | 42786 | 42856 | 43069 |
| I/σ(I) | 39.4 (5.0) | 28.4 (3.0) | 44.5 (2.3) | 39.4 (2.1) | 44.0 (3.7) |
| Completeness (%) | 100 (100) | 94.2 (93.5) | 99.5 (93.3) | 99.4 (91.0) | 100.0 (99.9) |
| Multiplicity | 13.4 (12.2) | 8.3 (7.9) | 25.7 (9.9) | 12.7 (4.4) | 13.7 (8.6) |
| Wilson B factor (Å2) | 18.8 | 18.5 | 34.5 | 36.1 | 34.4 |
|
| |||||
| No. atoms in refinement | 6094 | 6321 | |||
| Rwork | 0.159 (0.199) | 0.153 (0.221) | |||
| Rfreec | 0.187 (0.231) | 0.182 (0.250) | |||
| Ave. B factor, protein (Å2) | 19.8 | 20.8 | |||
| Ave. B factor, solvent (Å2) | 26.9 | 31.5 | |||
| Mean positional error (Å)d | 0.095 | 0.069 | |||
| RMSD bond length (Å) | 0.010 | 0.013 | |||
| RMSD bond angle (°) | 1.207 | 1.427 | |||
a
The values in parentheses represent the values in the outermost resolution shell.
b
RMERGE as defined in (38).
c
5.0% of the total reflections were used to generate the test set.
d
Coordinate error as calculated by Luzatti plot.