Table S1.
Data collection and refinement statistics for holo-hCA II incubation series
| Time | 0 s | 50 s | 3 min | 10 min | 25 min | 1 h |
| Data collection | ||||||
| Space group | P21 | P21 | P21 | P21 | P21 | P21 |
| Cell dimensions (Å) | ||||||
| a | 42.28 | 42.26 | 42.19 | 42.23 | 42.21 | 42.22 |
| b | 41.45 | 41.29 | 41.30 | 41.25 | 41.26 | 41.24 |
| c | 72.11 | 72.09 | 72.09 | 72.05 | 72.07 | 71.96 |
| β (°) | 104.14 | 104.27 | 104.17 | 104.22 | 104.22 | 104.19 |
| Resolution (Å) | 50–1.20 (1.22–1.20)* | 50–1.25 (1.27–1.25)* | 50–1.30 (1.32–1.30)* | 50–1.45 (1.48–1.45)* | 50–1.30 (1.35–1.30)* | 50–1.45 (1.48–1.45)* |
| Rsym (%) | 5.6 (59.6) | 5.5 (46.6) | 7.8 (54.4) | 7.8 (56.5) | 6.6 (47.4) | 7.7 (43.8) |
| I/σ(I) | 30.4 (1.9) | 34.3 (2.5) | 26.3 (2.9) | 28.0 (3.4) | 31.9 (3.8) | 28.5 (3.9) |
| Completeness (%) | 96.0 (65.8) | 98.8 (86.0) | 99.6 (98.4) | 99.7 (99.2) | 98.3 (96.2) | 100 (100) |
| Redundancy | 6.7 (3.3) | 6.8 (4.0) | 7.2 (5.7) | 7.4 (7.3) | 7.3 (6.0) | 7.4 (7.3) |
| Refinement | ||||||
| Resolution (Å) | 1.20 | 1.25 | 1.30 | 1.45 | 1.30 | 1.45 |
| No. reflections | 485,205 | 449,912 | 428,840 | 317,361 | 424,233 | 317,594 |
| Rwork/Rfree (%) | 12.5/14.9 | 12.4/14.5 | 12.6/15.2 | 12.0/15.5 | 12.4/14.7 | 12.0/15.0 |
| No. of atoms | ||||||
| Protein | 2,096 | 2,096 | 2,096 | 2,096 | 2,096 | 2,096 |
| Ligand/ion | 1 Zn | 1 Zn | 1 Zn | 1 Zn | 1 Zn | 1 Zn |
| Ligand/ion | 1 GOL | 1 GOL | 1 GOL | 1 GOL | 1 GOL | 1 GOL |
| Ligand/ion | 2 CO2 | — | — | — | — | — |
| Water | 463 | 373 | 399 | 403 | 389 | 395 |
| B factors | ||||||
| Protein (main/side chain) | 9.5/11.4 | 11.2/13.5 | 11.5/13.7 | 12.4/14.9 | 9.9/12.0 | 13.5/15.8 |
| Ligand/ion | 5.0 (Zn) | 6.0 (Zn) | 6.4 (Zn) | 7.0 (Zn) | 5.6 (Zn) | 7.4 (Zn) |
| Ligand/ion | 19.7 (GOL) | 22.4 (GOL) | 22.4 (GOL) | 25.6 (GOL) | 19.9 (GOL) | 26.5 (GOL) |
| Ligand/ion | 18.1 (CO2) | — | — | — | — | — |
| Water | 39.1 | 40.0 | 39.6 | 43.4 | 35.7 | 44.4 |
| rmsds | ||||||
| Bond lengths (Å) | 0.019 | 0.021 | 0.020 | 0.019 | 0.020 | 0.019 |
| Bond angles (°) | 1.80 | 1.88 | 1.80 | 1.79 | 1.83 | 1.79 |
GOL, glycerol.
*
Values in parentheses are for highest-resolution shell.