TABLE 1.
Statistics of data collection and structural refinement of native and SeMet-labeled FixK2(C183S)-His6-DNA complexes
SAD, single-wavelength anomalous dispersion; r.m.s.d., root mean square deviation.
| SeMet-Labeled FixK2(C183S)-His6 (SAD data) | Native FixK2(C183S)-His6 | |
|---|---|---|
| Data collection | ||
| Wavelength (Å) | 0.97961 | 1.00002 |
| Resolution range (Å) | 43.97–3.00 (3.08–3.00) | 43.58–1.77 (1.83–1.77) |
| Space group | P1211 | P1211 |
| Cell dimensions | ||
| a, b, c (Å) | 111.48, 43.97, 69.92 | 111.33, 43.88, 70.11 |
| α, β, γ | 90°, 89.98°, 90° | 90°, 90.04°, 90° |
| Unique reflections | 26,587 (1987)a | 66,473 (6610)a |
| Redundancy | 9.5 (9.5)a | 6.6 (6.8)a |
| Completeness (%) | 99.9 (100)a | 99.7 (100)a |
| 〈I/σ(I)〉 | 17.08 (4.66)a | 21.82 (3.8)a |
| Refinement | ||
| No. of reflections (work set/test set) | 66,510/3315 | |
| R factorb/Rfreec (%) | 18.30/22.71 | |
| No. of atoms | ||
| Protein (chains A/B) | 1541/1541 | |
| DNA (strands W/X) | 522/478 | |
| Water | 496 | |
| Average B factor (Å2) | ||
| Protein (chains A/B) | 30.7/30.7 | |
| DNA (strands W/X) | 57.2/52.7 | |
| Water | 40.4 | |
| Wilson B factor | 23.76 | |
| r.m.s.d. from ideal | ||
| Bond lengths (Å) | 0.018 | |
| Bond angles | 2.064° | |
| Ramachandran plot | ||
| Favored (%) | 98.98 | |
| Allowed regions (%) | 1.02 | |
a Values in parentheses refer to the outermost resolution shell.
b R factor = Σh|Fo − Fc|/Σh|Fo|, where Fo and Fc are the observed and calculated structure factor amplitudes for each reflection h.
c Rfree was calculated for a randomly selected 10% of data omitted from refinement.