Table 1. Data-collection and refinement statistics.
Values in parentheses are for the highest resolution bin.
| Unliganded | SucCoA | |
|---|---|---|
| Space group | P212121 | I222 |
| Resolution (Å) | 86–2.0 (2.07–2.0) | 104–2.3 (2.38–2.3) |
| Completeness (%) | 95.4 (79.4) | 95.9 (92.8) |
| Redundancy | 5.5 (3.2) | 3.5 (3.0) |
| 〈I/σ(I)〉 | 22.3 (4.8) | 15.3 (4.8) |
| Rmerge | 0.048 (0.178) | 0.055 (0.204) |
| Wilson B factor (Å2) | 21.7 | 26.5 |
| Model and refinement data | ||
| Resolution (Å) | 86–2.0 (2.05–2.0) | 104–2.3 (2.36–2.3) |
| Unique reflections | 66073 (3925) | 51029 (3573) |
| Rcryst (%) | 16.4 (18.2) | 16.9 (19.8) |
| Rfree (%) (5% of data) | 20.5 (24.9) | 22.2 (28.8) |
| Contents of the model | ||
| Residues (1–218 + tag) | A2–A36, A56–A212, B2–B36, B56–B211, C2–C35, C57–C211, D2–D36, D56–D211 | A2–A211, B2–B211, C2–C211, D2–D211 |
| Waters | 581 | 413 |
| Other | 1 Sm3+, 2 citrate, 5 2-ethoxyethanol, 4 sulfate, 4 acetate | 4 SucCoA |
| Total atoms | 6823 | 7416 |
| Average B factor (Å2) | ||
| Protein | 18.5 | 19.3 |
| SucCoA | — | 27.7 |
| Waters | 31.7 | 23.8 |
| R.m.s.d. | ||
| Bond lengths (Å) | 0.014 | 0.015 |
| Angles (°) | 1.55 | 1.68 |
| MOLPROBITY statistics | ||
| Ramachandran most favored/outliers (%) | 98.8/0.0 | 97.7/0.0 |
| Rotamer outliers (%) | 0.62 | 1.44 |
| Clashscore† | 4.71 (98th percentile) | 4.76 (99th percentile) |
| Overall score† | 1.24 (99th percentile) | 1.43 (99th percentile) |
†
Scores are ranked according to structures of similar resolution as formulated in MOLPROBITY.