Table 1.
Data collection and Refinement Statistics for CDOsa
| CDO form | C93A | Y157F | Y157F | Wild-type | C93A | Y157F | Y157F |
|---|---|---|---|---|---|---|---|
| soak | none | none | dt | thiosulfat | Cys | Cys | Cys + dt |
| nominal pH | 8.0 | 8.0b | 8.0 |
e
8.0b |
8.0 | 8.0 | 8.0 |
|
Data
collection |
|||||||
| Resolution (Å) |
41-1.35 (1.37 −1.35) |
34-1.30 (1.32 −1.30) |
26-1.25 (1.27 −1.25) |
31-1.37 (1.39 −1.37) |
34-1.40 (1.42 −1.40) |
34-1.55 (1.58 −1.55) |
34-1.55 (1.58 −1.55) |
| Unique Obs. | 45533 (1757) |
47533 (1331) |
53790 (1261) |
44485 (2135) |
37823 (1109) |
31437 (1539) |
31232 (1519) |
| Multiplicity | 23.3 (9.1) |
40.7 (18.0) |
22.2 (6.8) |
27.3 (21.5) | 28.1 (26.4) |
25.9 (16.3) |
26.0 (16.3) |
| Completenes s |
97.9 (78.6) |
91 (52) | 92.3 (45.2) |
100 (100) | 91.8 (54.1) |
100 (100) |
100 (100) |
| <I/ρ> | 22.5 (1.0) |
27.8 (1.5) |
27.1 (1.4) |
15.9 (0.7) | 22.5 (1.8) |
21.4 (0.6) |
17.3 (0.6) |
| Rmeasc (%) | 10.3 (257) |
9.1 (247) | 7.0 (129) | 19.0 (538) | 15.4 (366) |
7.6 (596) | 9.0 (500) |
| CC1/2d (%) | 1.0 (0.29) |
1.0 (0.44) |
1.0 (0.56) |
1.0 (0.20) | 1.0 (0.26) |
1.0 (0.24) |
1.0 (0.23) |
| Refinement | |||||||
| Rcryst / Rfree (%) |
16.1/19. 1 |
16.2/18. 8 |
12.1/16. 2 |
16.9/20.0 | 15.5/18. 6 |
18.3/22. 4 |
18.7/22. 2 |
| No. Obs | 45445 | 47060 | 53704 | 44155 | 37752 | 30548 | 30399 |
| No. residues | 186 | 186 | 186 | 186 | 186 | 186 | 186 |
| No. waters | 333 | 289 | 354 | 313 | 302 | 143 | 133 |
| No. atoms | 1952 | 1888 | 1935 | 1914 | 1869 | 1717 | 1702 |
| rmsd angles (°) |
1.30 | 1.32 | 1.25 | 1.07 | 1.28 | 1.27 | 1.30 |
| rmsd lengths (Å) |
0.014 | 0.011 | 0.011 | 0.008 | 0.010 | 0.012 | 0.014 |
| φ,ψ-favored (%)e |
99.5 | 99.0 | 99.0 | 98.0 | 99.0 | 98.5 | 99.0 |
| <B> protein (Å2) |
18 | 20 | 17 | 23 | 20 | 46 | 46 |
| <B> ligand (Å2) |
18 | 21 | 15 | 19 | 14 | 33 | 38 |
| PDB code | 4XFB | 4XET | 4XEZ | 5I0T | 4XF0 | 4XF1 | 4XF3 |
a
All refinements used space group P43212 with a=b=57.60 Å and c= 122.40 Å. Numbers in parentheses refer to the highest resolution bin.
b
Soak solution at pH 8, but pH sensitive loop conformation indicates pH ~ 7 (see27 and methods)
c
Rmeas is the multiplicity-weighted merging R-factor65
d
CC1/2 is the correlation between two datasets each based on half of the data as defined in Karplus & Diederichs.62
e
Ramachandran statistics as defined by Molprobity64, no φ,ψ-outliers in any structures