Table 1.
Data collection, phasing, and refinement statistics (MIRAS)
| Native | 56DNA | Heavy-atom derivatives | |||||||
|---|---|---|---|---|---|---|---|---|---|
| TMLA | Pb(CH3COO)2 | Hg(CH3COO)2 | Na2WO4 | ||||||
| Data collection | |||||||||
| Space group | I422 | I422 | I422 | ||||||
| Cell dimensions | |||||||||
| a, b, c (Å) | 96.7, 96.7, 71.5 | 96.6, 96.6, 71.5 | 98.2, 98.2, 70.4 | 98.1, 98.1, 70.6 | 98.3, 98.3, 70.6 | 98.0, 98.0, 69.9 | |||
| abg (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | ||||
| Wavelength (nm) | 1.255 | 0.979 | 0.949 | 0.944 | 1.004 | 1.211 | |||
| Resolution (Å)* | 50–2.4 | 50–3.0 | 50–3.8 | 50–3.2 | 50–3.8 | 50–3.2 | |||
| (2.5–2.4) | (3.1–3.0) | (3.3–3.2) | (3.2–3.1) | (3.9–3.8) | (3.3–3.2) | ||||
| Rmerge | 0.048 (0.717) | 0.097 (0.209) | 0.084 (0.458) | 0.091 (0.767) | 0.064 (0.642) | 0.066 (0.614) | |||
| I / σI | 30.1 (2) | 27.8 (9) | 23.2 (3.3) | 18.1 (2.2) | 23.6 (2.6) | 25.1 (2.7) | |||
| Completeness (%) | 99.9 (100) | 99.3 (100) | 99.8 (100) | 99.9 (99.3) | 99.8 (99.4) | 99.7 (100) | |||
| Redundancy | 23.0 (17.8) | 8.7 (9.0) | 7.5 (6.4) | 7.3 (6.3) | 7.4 (6.5) | 7.7 (7.7) | |||
| Refinement | Number of heavy-atom sites | ||||||||
| Resolution (Å) | 20.0–2.4 | 20.0–3.0 | 5 | 1 | 1 | 2 | |||
| No. reflections | 6,475 | 3,382 | Phasing powera (centric/acentric) | ||||||
| Rwork / Rfree | 23.6/27.1% | 24.2/26.7% | 1.17/1.58 | 1.05/1.62 | 1.27/1.34 | 0.72/1.30 | |||
| No. atoms | 1,113 | 1,112 | FOM | ||||||
| Protein | 556 | 556 | 0.44 | 0.55 | 0.52 | 0.31 | |||
| Ligand/ion | 549 | 548 | |||||||
| Water | 8 | 8 | |||||||
| B-factors | |||||||||
| Protein | 92.94 | 53.69 | |||||||
| Ligand/ion | 93.12 | 53.60 | |||||||
| Water | 82.33 | 57.40 | |||||||
| R.m.s. deviations | |||||||||
| Bond lengths (Å) | 0.006 | 0.005 | |||||||
| Bond angles (°) | 1.204 | 1.071 | |||||||
*
Values in parentheses refer to the highest-resolution shell.
a
R.m.s.(FH)/r.m.s.(E).