Table 2.
X-ray data collection and refinement statistics
| (A) CpTIE-TED and CpTIE-TED:Cys138Ala | |||
|---|---|---|---|
| CpTIE-TED | CpTIE-TED:Cys138Ala | Iodide | |
| Native | Native | ||
| Data collection | |||
| Space group | P1 | P21212 | P2 |
| Cell dimensions | |||
| a, b, c (Å) | 70.82, 74.36, 82.81 | 98.42, 110.72, 68.77 | 97.91, 110.63, 68.45 |
| α, β, γ (°) | 107.32, 104.32, 98.63 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å)* | 44.88–2.62 (2.69–2.62) | 44.97–1.60 (1.64–1.60) | 58.21–2.83 (2.90–2.83) |
| Rmerge | 13.3 (76.4) | 5.4 (74.4) | 19.5 (101.8) |
| I/σI | 7.5 (1.8) | 31.6 (4.3) | 22.7 (4.4) |
| Completeness (%) | |||
| Overall | 98.0 (97.3) | 100 (99.9) | 98.2 (97.3) |
| Anomalous | 98.1 (96.2) | ||
| Redundancy | |||
| Overall | 4.7 (4.9) | 18.1 (18.1) | 33.3 (33.0) |
| Anomalous | 17.5 (16.8) | ||
| CC(1/2) (%) | 99.3 (58.9) | 100 (90.9) | 99.8 (86.0) |
| Refinement | |||
| Resolution (Å) | 44.8–2.62 (2.69–2.62) | 44.97–1.60 (1.64–1.60) | |
| No. reflections | 42,485 (3115) | 94,622 (6864) | |
| Rwork/Rfree | 19.6/22.6 (35.1/33.7) | 17.7/21.0 (20.5/22.0) | |
| No. atoms | |||
| Protein | 8260 | 6310 | |
| Ligand/ion/water | 36 | 403 | |
| B-factors | |||
| Protein | 50.9 | 24.5 | |
| Ligand/ion/water | 37.8 | 28.5 | |
| R.m.s deviations | |||
| Bond lengths (Å) | 0.014 | 0.013 | |
| Bond angles (°) | 1.60 | 1.57 | |
| MolProbity Score | 1.11 (100th percentile) | 1.13 (99th percentile) | |
| (B) SfbI-A40-TED and PnTIE-TED | |||
|---|---|---|---|
| SfbI-A40-TED | PnTIE-TED | ||
| Native/Zinc | Native | Iodide | |
| Data collection | |||
| Space group | I41 | P41212 | P41212 |
| Cell dimensions | |||
| a, b, c (Å) | 165.12, 165.12, 42.52 | 59.86, 59.86, 121.70 | 59.37, 59.37, 122.4 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å)† | 52.22–1.35 (1.39–1.35) | 42.67–1.30 (1.32–1.30) | 31.22–2.80 (2.95–2.80) |
| Rmerge | 5.3 (75.4) | 5.4 (30.4) | 13.3 (35.7) |
| I/σI | 18.7 (2.7) | 33.8 (7.4) | 24.9 (13.0) |
| Completeness (%) | |||
| Overall | 99.9 (99.1) | 93.6 (62.7) | 100 (100) |
| Anomalous | 99.6 (97.5) | 100 (100) | |
| Redundancy | |||
| Overall | 9.2 (9.1) | 23.9 (11.9) | 32.8 (31.9) |
| Anomalous | 4.6 (4.6) | 18.1 (16.6) | |
| CC(1/2) (%) | 99.9 (85.2) | 100 (96.2) | 99.6 (99.2) |
| Refinement | |||
| Resolution (Å) | 52.22–1.35 (1.39–1.35) | 53.71–1.30 (1.33–1.30) | |
| No. reflections | 119869 (8679) | 48,978 (2374) | |
| Rwork/Rfree | 13.1/15.3 (22.6/22.9) | 11.9/15.1 (12.6/15.9) | |
| No. atoms | |||
| Protein | 3389 | 1848 | |
| Ligand/ion/water | 470 | 252 | |
| B-factors | |||
| Protein | 23.0 | 12.5 | |
| Ligand/ion/water | 39.4 | 26.9 | |
| R.m.s deviations | |||
| Bond lengths (Å) | 0.012 | 0.012 | |
| Bond angles (°) | 1.53 | 1.50 | |
| MolProbity Score | 1.06 (99th percentile) | 1.11 (98th percentile) | |
*
The highest resolution shell is shown in parenthesis.
†
The highest resolution shell is shown in parenthesis.