Table 2. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Structure | PaHSS | BvHSS (E117Q) | BvHSS (E210A) | BvHSS (E210Q) | BvHSS (W229A) | BvHSS (W229E) | BvHSS (W229F) |
|---|---|---|---|---|---|---|---|
| PDB code | 6y87 | 6s6g | 6s49 | 6s3x | 6s72 | 6sep | 6s4d |
| Data collection | |||||||
| Resolution range (Å) | 80.31–2.42 (2.51–2.42) | 60.34–1.77 (1.83–1.77) | 63.94–1.75 (1.81–1.75) | 90.36–1.93 (2.00–1.93) | 90.24–2.00 (2.07–2.00) | 90.24–2.76 (2.86–2.76) | 90.31–2.08 (2.15–2.08) |
| Wavelength (Å) | 0.9763 | 1.0332 | 1.0332 | 0.9789 | 1.0332 | 1.0332 | 0.9763 |
| Space group | P3212 | P22121 | P22121 | P22121 | P22121 | P22121 | P22121 |
| a, b, c (Å) | 103.2, 103.2, 548.0 | 60.3, 110.6, 158.4 | 60.0, 109.8, 157.3 | 60.3, 110.1, 158.2 | 60.1, 110.0, 157.9 | 60.2, 109.9, 158.2 | 60.1, 110.0, 158.2 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| R meas | 0.258 (1.312) | 0.118 (0.720) | 0.218 (0.769) | 0.126 (0.810) | 0.178 (0.759) | 0.559 (1.927) | 0.149 (0.905) |
| Total oscillation range (0.1° per image) (°) | 100 | 150 | 180 | 150 | 160 | 280 | 160 |
| 〈I/σ(I)〉 | 6.4 (2.1) | 8.9 (2.3) | 6.2 (2.3) | 9.5 (2.4) | 7.0 (2.2) | 5.4 (2.3) | 9.1 (2.2) |
| Mosaicity (°) | 0.078 | 0.048 | 0.083 | 0.094 | 0.065 | 0.173 | 0.094 |
| CC1/2 | 0.979 (0.479) | 0.975 (0.792) | 0.984 (0.787) | 0.973 (0.814) | 0.988 (0.767) | 0.774 (0.659) | 0.994 (0.714) |
| Completeness (%) | 99.0 (98.3) | 99.3 (98.6) | 99.9 (99.9) | 97.7 (97.0) | 99.9 (99.9) | 99.9 (99.9) | 99.3 (98.8) |
| Multiplicity | 5.9 (5.9) | 5.6 (5.6) | 6.7 (6.7) | 5.9 (5.9) | 6.0 (6.1) | 10.4 (10.6) | 6.2 (6.2) |
| Refinement | |||||||
| No. of unique reflections | 127021 (12504) | 103232 (10109) | 105336 (10426) | 78139 (7668) | 71528 (7047) | 27738 (2733) | 63410 (6220) |
| R work/R free | 0.191/0.231 | 0.160/0.188 | 0.151/0.181 | 0.152/0.184 | 0.155/0.199 | 0.169/0.216 | 0.158/0.195 |
| CC* | 0.995 (0.805) | 0.994 (0.940) | 0.996 (0.939) | 0.993 (0.947) | 0.997 (0.932) | 0.934 (0.891) | 0.999 (0.913) |
| CCwork | 0.942 (0.778) | 0.966 (0.891) | 0.955 (0.916) | 0.969 (0.906) | 0.964 (0.903) | 0.947 (0.868) | 0.967 (0.884) |
| CCfree | 0.913 (0.708) | 0.948 (0.880) | 0.957 (0.872) | 0.962 (0.831) | 0.937 (0.830) | 0.862 (0.724) | 0.957 (0.829) |
| No. of non-H atoms | |||||||
| Protein | 21615 | 7395 | 7468 | 7513 | 7597 | 7473 | 7539 |
| Ligand/ion | 282 | 199 | 116 | 116 | 94 | 88 | 127 |
| Water | 1242 | 877 | 1106 | 846 | 863 | 770 | 832 |
| B factors (Å2) | |||||||
| Protein | 34.3 | 25.7 | 14.9 | 26.2 | 24.6 | 20.9 | 29.3 |
| Ligand/ion | 36.1 | 22.8 | 13.3 | 24.8 | 21.5 | 17.4 | 32.5 |
| Water | 34.5 | 36.3 | 26.5 | 35.5 | 33.7 | 25.1 | 36.1 |
| R.m.s. deviations | |||||||
| Bond lengths (Å) | 0.003 | 0.005 | 0.011 | 0.011 | 0.009 | 0.003 | 0.010 |
| Bond angles (°) | 0.670 | 0.950 | 1.060 | 1.142 | 0.857 | 0.605 | 0.847 |
| Ramachandran plot | |||||||
| Most favored (%) | 95.63 | 97.52 | 97.56 | 97.46 | 97.45 | 96.93 | 97.46 |
| Allowed (%) | 4.12 | 2.48 | 2.44 | 2.54 | 2.44 | 3.07 | 2.54 |
| Outliers (%) | 0.26 | 0 | 0 | 0 | 0.11 | 0 | 0 |
| Matthews coefficient calculation† | |||||||
| Nmol/asym | 6 | 2 | 2 | 2 | 2 | 2 | 2 |
| V M (Å3 Da−1) | 2.70 | 2.49 | 2.44 | 2.48 | 2.46 | 2.47 | 2.47 |
| P(tot) | 0.26 | 0.98 | 0.99 | 0.98 | 0.98 | 0.98 | 0.98 |
†
Values derived from the Matthews coefficient calculator software within the CCP4 suite, where Nmol/asym is the number of protein molecules in the asymmetric unit, V M is the Matthews coefficient and P(tot) is the probability across all resolution ranges.