TABLE 1.
X-ray data collection, processing, and refinement statistics
| Statistics | Data set |
|
|---|---|---|
| HaKAT | AtKAT2 | |
| Data collection and processing | ||
| Collection site | ID23, ESRF, France | X12, DESY, Germany |
| Wavelength (Å) | 0.9762 | 1.0 |
| Space group | P212121 | P21 |
| Unit cell dimensions | a = 78.6 Å; b = 100.7 Å; c = 105.3 Å | a = 60.8 Å; b = 86.7 Å; c = 72.7 Å; β = 106.7° |
| Resolution (Å) | 78.6-1.8 (1.9-1.8)a | 34.6-1.5 (1.58-1.5)a |
| Rmerge (%) | 8.6 (51.9)a | 7.8 (50.0)a |
| Rpimb% | 3.8 (26.9)a | 3.1 (23.7)a |
| Mean (I)/S.D. mean (I) | 18.0 (2.6)a | 15.2 (2.6)a |
| Completeness (%) | 99.2 (94.8)a | 97.2 (81.2)a |
| No. of unique reflections | 77,995 | 112,318 |
| Multiplicity | 8.2 (5.4)a | 5.1 (4.3)a |
| Wilson B factorc (Å2) | 28.44 | 12.00 |
| Refinement | ||
| No. of non-hydrogen protein atoms | 5,875 | 6,151 |
| No. of water molecules | 709 | 1,134 |
| No. of ethylene glycol molecules | 0 | 9 |
| Rworkd (%) | 18.5 (24.4)e | 14.9 (20.9)e |
| Rfreed (%) | 21.6 (28.6)e | 17.7 (21.9)e |
| S.D.d | ||
| Bond angles (°) | 1.020 | 1.088 |
| Bond lengths (Å) | 0.006 | 0.006 |
| Mean Bd (Å2) | 33.4 | 14.3 |
| Main chain (Å2) | 29.8 | 9.9 |
| Side chains (Å2) | 34.3 | 14.0 |
| Solvent (Å2) | 44.6 | 27.5 |
| Ramachandran plotf | ||
| Most favored (%) | 91.8 | 93.4 |
| Additionally allowed (%) | 7.4 | 6.0 |
| Generously allowed (%) | 0.5g | 0.3g |
| Disallowed (%) | 0.3h | 0.3h |
a Numbers in parentheses refer to outer resolution bin.
b Multiplicity-weighted Rmerge (66).
c From Truncate analysis (67).
d From phenix.refine (47).
e Highest resolution bin.
f From ProCheck (68).
g HaKAT Gln135 and AtKAT2 Gln137 adopt strained conformation in active site.
h HaKAT Lys64 and AtKAT2 Lys66 adopt strained conformation in well defined density in tight turn.