Table 1.
Data processing and refinement statistics for the structures of the HCA II variants
| Parameter | V143A | V143I | V143L | V143I (CO2 bound) |
|---|---|---|---|---|
| PDB code | 3U3A | 3U45 | 3U47 | 3U7C |
| Space group | P21 | P21 | P21 | P21 |
| Cell dimensions a, b, c (Å) β (°) |
42.3, 41.6, 72.3 104.4 |
42.2, 41.3, 72.1 104.2 |
42.3, 41.6,72.3 104.5 |
42.3,41.5, 72.1 104.2 |
| Resolution (Å) | 20-1.7(1.76-1.70)* | 20-1.55(1.61-1.55) | 20-1.60(1.66-1.60) | 20-0.93(0.95-0.93) |
| Rsymb (%) | 3.7(9.4) | 4.8(8.8) | 4.4(9.1) | 8.2(44.7) |
| I/sigma(I) | 28.1(12.8) | 28.1(4.9) | 35.9(5.8) | 22.3(2.4) |
| Completeness (%) | 96.7(98.1) | 90.0(85.4) | 90.7(96.9) | 97.2(85.9) |
| Average Redundancy | 3.3(3.2) | 4.6(4.6) | 3.2(3.1) | 5.9(3.2) |
| Number of unique reflections |
26105 | 31566 | 29306 | 157750 |
| Rcrystc/Rfreed (%) | 16.0/19.1 | 16.2/19.3 | 17.9 / 21.1 | 10.6/13.1 |
| No. atoms - Protein# | 2090 | 2120 | 2062 | 2237 |
| Water | 287 | 248 | 288 | 546 |
| B-factors (Å2) | ||||
| Protein (main/side) | 13.2/17.4 | 13.7/17.1 | 13.3/16.6 | 8.4/11.3 |
| Water | 24.8 | 24.3 | 25.1 | 31.9 |
| RMSD (bond (Å)/angle(°)) | 0.006/1.092 | 0.006/1.127 | 0.006/1.034 | 0.014/1.031 |
| Ramachandran plot (%) | ||||
| Favored | 96.9 | 97.4 | 96.5 | 87.1 |
| Allowed | 3.1 | 2.7 | 3.1 | 12.9 |
| Outliers | 0.0 | 0.0 | 0.4 | 0.0 |
a
Values in parentheses are for the highest resolution shell.
b
Rsym = (Σ|I - <I>|/ Σ<I>) × 100.
c
Rcryst = (Σ||Fo| - |Fc||/ Σ|F0|) × 100.
d
Rfree is calculated the same as Rcryst, except with 5% of the data omitted from refinement.
*
Indicates statistics in the last resolution bin.
#
Number of atom varies because of observed duel conformations of side-chains.