Table 2.
Data collection and refinement statistics of malyl-CoA lyase of C. aurantiacus
|
PDB ID |
4L7Z |
4L80 |
||||||
|---|---|---|---|---|---|---|---|---|
|
Ligands |
Tris |
propionyl-CoA, oxalate, Mg
2+
, Tris |
||||||
|
Space group (No.) |
P
2 2
1
2
1
(18) |
P
4
3
(78) |
||||||
| Conformation | all subunits open | all subunits closed | ||||||
| Unit cell dimensions |
|
|
||||||
| a |
b |
c [Å] |
96.6 |
157.8 |
168.11 |
102.2 |
102.2 |
204.2 |
| α |
β |
γ [°] |
90.0 |
90.0 |
90.0 |
90.0 |
90.0 |
90.0 |
| Resolution [Å] |
38.5 - 2.5 |
37.9 - 2.0 |
||||||
| Number of observations |
|
|
||||||
| total |
578,015 |
704,447 |
||||||
| unique |
88,943 |
138,647 |
||||||
| redundancy |
6.5 |
5.1 |
||||||
| Complete (last shell) [%] |
99.6 (97.3) |
99.8 (99.2) |
||||||
|
I/σ(I) (last shell) |
10.9 (2.4) |
15.1 (2.8) |
||||||
|
Rmerge (last shell) |
0.155 (0.685) |
0.106 (0.637) |
||||||
| Refinement |
|
|
||||||
| Rwork |
0.190 |
0.172 |
||||||
| Rfree |
0.236 |
0.201 |
||||||
| RMSD bond lengths [Å] |
0.002 |
0.006 |
||||||
| RMSD bond angles [°] |
0.597 |
0.910 |
||||||
| mean B-factor (ligands) [Å2] |
21.7 (13.6) |
28.3 (35.8) |
||||||
| Ramachandran |
|
|
||||||
| favored [%] |
97.44 |
96.51 |
||||||
| allowed [%] |
2.56 |
3.39 |
||||||
| outliers [%] | 0.00 | 0.10 | ||||||