Table 1. Data collection and refinement statistics*.
| BvHSS w/o substrate; PDB ID: 4PLP | BvHSS with DAP (co-cryst.), PUT (soak); PDB ID: 4TVB | BvHSS with AGM (co-cryst.); PDB ID: 4XR4 | BvHSS with CAD (co-cryst.); PDB ID: 4XQ9 | BvHSS with DAP, PUT (co-cryst.); PDB ID: 4XQC | BvHSS H296S with AGM (co-cryst.); PDB ID: 4XQE | BvHSS H296S with AGM (co-cryst.), PUT (soak); PDB ID: 4XRG | BvHSS E237Q with AGM, PUT (co-cryst.); PDB ID: 4XQG | |
|---|---|---|---|---|---|---|---|---|
| Data collection | ||||||||
| Space group | P212121 | P22121 | P22121 | P22121 | P22121 | P22121 | P22121 | P22121 |
| Cell dimensions | ||||||||
| a, b, c (Å) | 70.1, 109.8, 193.0 | 59.5, 109.3, 157.2 | 54.9, 108.6, 161.3 | 60.1, 110.7, 157.5 | 60.1, 109.8, 157.3 | 60.3, 110.1, 157.9 | 60.0, 110.2, 157.5 | 59.8, 109.3, 157.6 |
| α β γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å) | 47.71–1.8 (1.86–1.8)* | 89.72–1.9 (1.97–1.9) | 90.06–1.65 (1.71–1.65) | 47.75–1.9 (1.97–1.9) | 63.95–1.5 (1.55–1.5) | 90.30–1.6 (1.66-1.6) | 90.31–1.6 (1.66-1.6) | 89.79–1.5 (1.55–1.5) |
| Rmerge | 0.123 (0.858) | 0.197 (1.153) | 0.088 (0.754) | 0.199 (1.036) | 0.103 (0.630) | 0.100 (0.743) | 0.107 (0.757) | 0.088 (0.701) |
| I/σ(I) | 9.4 (2.0) | 11.4 (2.3) | 14.4 (2.1) | 9.2 (2.0) | 11.6 (2.7) | 12.6 (2.6) | 10.6 (2.1) | 12.4 (2.1) |
| Completeness (%) | 99.16 (99.44) | 99.97 (100) | 99.86 (99.32) | 99.98 (99.95) | 97.33 (96.13) | 99.68 (99.22) | 99.82 (99.63) | 98.65 (98.55) |
| Redundancy | 3.7 (3.7) | 13.3 (13.2) | 6.4 (5.2) | 7.1 (5.5) | 6.9 (6.9) | 6.6 (6.6) | 6.0 (5.1) | 6.7 (6.8) |
| Refinement | ||||||||
| Resolution (Å) | 47.71–1.8 (1.86–1.8)* | 89.72–1.9 (1.97–1.9) | 90.06–1.65 (1.71–1.65) | 47.75–1.9 (1.97–1.9) | 63.95–1.5 (1.55–1.5) | 90.30–1.6 (1.66-1.6) | 90.31–1.6 (1.66-1.6) | 89.79–1.5 (1.55–1.5) |
| No. of unique reflections | 137095 (13566) | 81583 (8063) | 116495 (11465) | 83517 (8244) | 162300 (15818) | 138541 (13623) | 138081 (13615) | 163288 (16076) |
| Rwork/Rfree | 0.170/0.205 (0.306/0.340) | 0.168/0.195 (0.235/0.254) | 0.136/0.172 (0.221/0.264) | 0.141/0.184 (0.227/0.263) | 0.136/0.164 (0.178/0.211) | 0.128/0.165 (0.179/0.238) | 0.140/0.175 (0.199/0.249) | 0.126/0.156 (0.179/0.224) |
| No. atoms | ||||||||
| Protein | 7573 | 7457 | 7504 | 7503 | 7563 | 7653 | 7549 | 7537 |
| Ligand/ion | 92 | 118 | 219 | 96 | 166 | 217 | 165 | 219 |
| Water | 1035 | 1298 | 984 | 1307 | 1490 | 1086 | 1155 | 1146 |
| B-factors | ||||||||
| Protein | 27.9 | 20.4 | 19.7 | 22.3 | 13.8 | 19.3 | 21.4 | 17.7 |
| Ligand/ion | 21.8 | 16.7 | 29.5 | 20.2 | 16.7 | 24 | 23.4 | 25.1 |
| Water | 42.3 | 29.8 | 34 | 36.6 | 27.3 | 34.2 | 36.1 | 32.1 |
| R.m.s. deviations | ||||||||
| Bond lengths (Å) | 0.012 | 0.01 | 0.020 | 0.008 | 0.01 | 0.012 | 0.009 | 0.012 |
| Bond angles (°) | 1.41 | 1.17 | 1.34 | 1.15 | 1.31 | 1.38 | 1.26 | 1.36 |
*Each structure is based on data collected from one crystal. Values in parenthesis are for highest resolution shell.