Table 1.
Data collection and refinement statistics
UTHSCSA, University of Texas Health Science Center at San Antonio.
| ShSULT–PAP | ShSULT–PAP–racemic OXA | ShSULT–PAP–(R)-OXA | ShSULT–PAP–(S)-OXA | SjSULT–PAP | |
|---|---|---|---|---|---|
| PDB code | 5TIV | 5TIW | 5TIX | 5TIY | 5TIZ |
| Data collection | |||||
| X-ray Source | Advanced Photon Source 24-ID-E | Advanced Photon Source 24-ID-C | UTHSCSA X-ray Crystallography Core Laboratory | UTHSCSA X-ray Crystallography Core Laboratory | Advanced Photon Source 24-ID-E |
| Space group | C2221 | P21212 | P212121 | C2221 | P4122 |
| Cell dimensions | |||||
| a, b, c (Å) | 52.6, 73.6, 139.6 | 69.7, 139.4, 49.6 | 51.7, 72.6, 138.7 | 52.5, 73.4, 139.0 | 57.3, 57.3, 181.5 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Wavelength (Å) | 0.9792 | 0.9795 | 1.54178 | 1.54178 | 0.9792 |
| Resolution (Å) | 139.6–1.43 (1.51–1.43)a | 139.42–1.66 (1.75–1.66) | 46.23–1.78 (1.88–1.78) | 46.34–1.76 (1.86–1.76) | 54.65–2.87 (3.03–2.87) |
| Rsym | 0.055 (0.901) | 0.056 (0.914) | 0.086 (0.645) | 0.055 (0.714) | 0.158 (0.667) |
| Rpim | 0.025 (0.395) | 0.024 (0.382) | 0.045 (0.329) | 0.028 (0.376) | 0.115 (0.493) |
| Mean I/σI | 18.3 (2.0) | 21.9 (2.1) | 13.9 (2.0) | 15.5 (2.0) | 7.7 (2.0) |
| Completeness (%) | 99.7 (100) | 99.8 (99.9) | 99.2 (98.4) | 99.6 (100) | 96.9 (98.8) |
| Redundancy | 7.0 (7.2) | 7.2 (7.4) | 4.5 (4.6) | 4.6 (4.6) | 2.8 (2.8) |
| Wilson value (Å2) | 17.6 | 26.5 | 22.9 | 27.3 | 39.0 |
| Refinement | |||||
| Resolution (Å) | 36.48–1.43 | 69.71–1.66 | 39.00–1.78 | 40.84–1.76 | 54.65–2.87 |
| No. reflections | 50,234 | 57,773 | 50,286 | 26,838 | 7,107 |
| Rwork/Rfree | 0.159/0.191 | 0.175/0.203 | 0.188/0.230 | 0.167/0.214 | 0.225/0.276 |
| No. atoms | |||||
| Protein | 2,073 | 4,092 | 4,048 | 2,036 | 2,059 |
| Ligand/ion | 35 (1 PAP, 1 TRS)b | 140 (2 PAP, 2 (S)-OXA, 5 Ca2+, 1 PEG, 1BCN) | 94 (2 PAP, 2 (R)-OXA) | 47 (1 PAP, 1 (S)-OXA) | 27 (1 PAP) |
| Solvent | 240 | 290 | 433 | 184 | |
| B-factors (Å2) | |||||
| Protein | 22.5 | 29.8 | 28.6 | 32.3 | 31.5 |
| Ligand | 18.5 | 33.5 | 31.7 | 30.0 | 16.8 |
| Solvent | 33.0 | 37.5 | 38.6 | 40.6 | |
| r.m.s.d. bond lengths (Å) | 0.008 | 0.013 | 0.003 | 0.004 | 0.010 |
| r.m.s.d. bond angles (°) | 1.003 | 1.193 | 0.608 | 0.690 | 0.848 |
| Ramachandran statistics: favored, allowed, outliers (%) | 96.4, 3.6, 0.0 | 97.6, 2.4, 0.0 | 96.7, 3.3, 0.0 | 97.2, 2.8, 0.0 | 95.6, 4.0, 0.4 |
a Highest resolution shell is shown in parentheses.
b Ligand abbreviations: OXA, oxamniquine; BCN, Bicine (N,N-bis(2-hydroxyethyl)glycine); TRS, Tris buffer.