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Table 2 Crystallographic statistics for Bc IspF
| Structure/PDB | Bc IspF:CMP/4C8G | Bc IspF:2CMP/4C8E | Bc IspF:citrate/4C8I |
|---|---|---|---|
| Space group | C 2 | C 2 | C 2 |
| Unit cell dimensions | |||
| a, b, c (Å), | 97.2, 88.6, 72.4, | 97.9, 89.3, 73.0, | 131.7, 52.5, 72.1, |
| β | 103.9° | 104.2° | 94.6° |
| Resolution range (Å) | 29.84-2.00 (2.10-2.00) | 19.32-1.90 (2.00-1.90) | 40.90-2.00 (2.10-2.00) |
| No. reflections | 98451 (13335) | 164120 (24760) | 119715 (15957) |
| Unique reflections | 38409 (5579) | 47918 (6972) | 33460 (4696) |
| Completeness (%) | 96.0 (95.4) | 99.9 (100.0) | 99.4 (96.1) |
| Rmerge (%) | 11.0 (32.2) | 13.8 (32.3) | 3.2 (7.8) |
| Multiplicity | 2.6 (2.4) | 3.4 (3.6) | 3.6 (3.4) |
| < I/σ(I)> | 5.9 (2.7) | 6.2 (3.1) | 23.9 (12.8) |
| Wilson B (Å2) | 16.5 | 16.3 | 18.7 |
| Rwork/Rfree (%) | 23.7, 28.0 | 20.4, 25.1 | 15.6, 19.8 |
| Number of residues | 458, 173 waters, | 483, 420 waters, | 460, 320 waters, |
| Waters/ligands | 3 CMP, 3 Zn2+, 1 Mg2+, 1 PO43- | 6 CMP, 3 Zn2+, 1 SO42- | 3 citrates,3 Zn2+, 1 PO43- |
| 1di(hydroxyethyl)ether | |||
| RMSD bond lengths (Å)/ | 0.020 | 0.011 | 0.020 |
| bond angles (º) | 2.198 | 1.526 | 2.101 |
| Mean B-factors (Å2) | |||
| Overall | 14.5 | 17.2 | 18.9 |
| Main chain, side chain | 13.6, 15.3 | 18.7, 20.4 | 16.2, 20.1 |
| Waters | 16.5 | 29.9 | 26.7 |
| Ligands | 15.1 (CMP) 24.8 (Zn2+, Mg2+, PO43-) | 18.2 (CMP 1) | 23.4, 36.8, 43.1 (citrates) |
| 28.7 (CMP 2) | 26.1 (Zn2+, PO43-) | ||
| 25.0 (other ligands) | |||
| Ramachandran plot | |||
| Favoured regions (%) | 96.9 | 97.8 | 97.7 |
| Allowed regions (%) | 2.2 | 2.2 | 2.3 |
| Outliers | 4 outliers: Ser37A/C, Tyr29B, Gly17C |
