Table 1. Data collection and refinement statistics.
EcoDMT | EcoDMT Se-Met | |||
---|---|---|---|---|
Data collection | ||||
Space group | C2 | C2 | ||
Cell dimensions | ||||
a, b, c (Å) | 149.2, 81.7, 96.2 | 148.4, 80.9, 96.1 | ||
α, β, γ (°) | 90, 107.6, 90 | 90, 107.3, 90 | ||
Peak | Inflection | Remote | ||
Wavelength (Å) | 1.0 | 0.9794 | 0.9796 | 0.9173 |
Resolution (Å) | 50–3.3 (3.4–3.3)* | 50–3.6 (3.7–3.6) | 50–3.6 (3.7–3.6) | 50–3.6 (3.7–3.6) |
Rmerge (%) | 4.9 (157) | 6.4 (109.2) | 6.1 (125.2) | 6.3 (144.4) |
CC½ (%) | 99.8 (87.4) | 99.9 (85.5) | 99.9 (79.9) | 99.9 (73.0) |
I/σI | 26.6 (1.8) | 12.9 (1.7) | 13.3 (1.5) | 12.9 (1.3) |
Completeness (%) | 99.7 (99.5) | 99.8 (99.9) | 99.8 (100.0) | 99.8 (99.9) |
Redundancy | 13.6 (14.3) | 7.1 (7.4) | 7.1 (7.3) | 7.1 (7.4) |
Refinement | ||||
Resolution (Å) | 12–3.3 | |||
No. Reflections | 16,390 | |||
Rwork/Rfree (%) | 23.2/27.7 | |||
No. atoms | ||||
Protein | 3,780 | |||
Ligand/ion | 33 | |||
Water | — | |||
B factors | ||||
Protein | 181.6 | |||
Ligand/ion | 179.8 | |||
r.m.s. deviations | ||||
Bond lengths (Å) | 0.002 | |||
Bond angles (°) | 0.52 |
*Values in parentheses are for highest-resolution shell.