TABLE 1.
Data collection and refinement statistics
| Parameters | Gapped binary (4M2Y)a | BrG·C N binary (4NLN) | BrG·G N binary (4NLZ) | BrG·C ternary (4NLK) | BrG·G ternary (4M47) | BrG·C N-1 binary (4NM1) | BrG·G N-1 binary (4NM2) |
|---|---|---|---|---|---|---|---|
| Data collection | |||||||
| Space group | P21 | P21 | P21 | P21 | P21 | P21 | P21 |
| Cell constants | |||||||
| a (Å) | 54.554 | 54.955 | 54.414 | 50.807 | 55.175 | 50.749 | 54.731 |
| b | 79.271 | 79.075 | 79.438 | 79.706 | 79.267 | 80.114 | 80.202 |
| c | 54.915 | 54.912 | 54.798 | 55.683 | 55.2944 | 55.272 | 55.109 |
| α (°) | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 |
| β | 105.48 | 106.59 | 105.37 | 107.83 | 107.80 | 107.52 | 106.60 |
| γ | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 | 90.00 |
| Resolution (Å)b | 20–2.27 (2.31–2.27) | 20–2.26 (2.30–2.26) | 20–2.68 (2.73–2.68) | 20–2.49 (2.54–2.49) | 20–2.37 2.41–2.37) | 20–2.42 (2.46–2.42) | 20–2.55 (2.59–2.55) |
| <I/σ> | 18.4 (3.0) | 19.4 (2.26) | 8.5 (1.92) | 14.8 (2.18) | 19.6 (2.98) | 12.1 (1.91) | 20.6 (2.10) |
| Completeness (%) | 97.1 (94.8) | 98.7 (98.3) | 99.6 (99.5) | 99.9 (99.9) | 96.4 (95.4) | 100 (100) | 97.3 (85.4) |
| Rmergec (%) | 9.4 (38.5) | 8.7 (48.7) | 14.9 (50.7) | 12.2 (39.3) | 8.5 (32.6) | 10.9 (43.6) | 11.4 (49.9) |
| Redundancy | 4.7 (4.1) | 4.4 (4.2) | 4.2 (3.4) | 4.2 (3.6) | 2.7 (2.8) | 4.0 (3.6) | 6.7 (5.8) |
| Refinement | |||||||
| Rworkd/Rfreee (%) | 21.2/26.9 | 21.3/27.3 | 20.4/29.0 | 19.7/26.9 | 21.2/27.3 | 20.1/25.6 | 20.4/27.6 |
| Unique reflections | 20,228 | 20,837 | 12,597 | 14,578 | 17,813 | 16,215 | 14,626 |
| Mean B factor (Å2) | |||||||
| Protein | 28.4 | 37.5 | 22.2 | 31.5 | 42.3 | 24.8 | 40.7 |
| Ligand | 28.2 | 39.8 | 22.8 | 21.2 | 38.4 | 32.1 | 36.4 |
| Solvent | 25.1 | 36.1 | 16.1 | 29.1 | 36.6 | 23.2 | 40.1 |
| Ramachandran plot | |||||||
| Most favored (%) | 96.8 | 95.7 | 93.4 | 97.2 | 95.8 | 97.5 | 93.7 |
| Additional allowed (%) | 3.0 | 4.3 | 6.6 | 2.8 | 3.9 | 2.5 | 6.3 |
| r.m.s.d. | |||||||
| Bond lengths (Å) | 0.012 | 0.013 | 0.010 | 0.011 | 0.012 | 0.012 | 0.010 |
| Bond angles (°) | 1.651 | 1.842 | 1.664 | 1.659 | 1.623 | 1.748 | 1.627 |
a PDB ID codes.
b Values in parentheses are for the highest resolution shell.
c Rmerge = Σ|I−<I> /ΣI where I is the integrated intensity of a given reflection.
d Rwork = Σ|Fobs − Fcalc|/ΣFobs.
e Rfree = Σ|Fobs − Fcalc)|/ΣFobs, calculated using 5% of the data.