Table I. Data collection and refinement statistics.
| Data collection | Low energy | Se edge | Se peak | High energy | NhPMS2–ATPγS | NhPMS2–ADP |
|---|---|---|---|---|---|---|
| Wavelength (Å) | 0.9879 | 0.9793 | 0.9788 | 0.9686 | 1.5418 | 1.5418 |
| Resolution (Å)a | 30–1.95 (1.98–1.95) | 30–2.1 (2.14–2.1) | 30–2.1 (2.14–2.1) | 30–2.0 (2.05–2.0) | 25–2.7 (2.8–2.7) | 25–2.7 (2.8–2.7) |
| Completeness (%)a | 97.7 (99.3) | 96.6 (95.3) | 95.8 (78.6) | 95.4 (73.9) | 95.1 (89.3) | 92.3 (91.7) |
| Rmerge (%)a,b | 6.2 (31.8) | 6.1 (24.2) | 6.5 (23.4) | 6.6 (34.6) | 6.1 (36.2) | 6.4 (30.4) |
|
I/σ(I)b |
18.5 (1.6) |
21.6 (3.2) |
20.8 (3.1) |
19.9 (2.4) |
14.5 (1.8) |
12.5 (2.1) |
| Refinement |
|
|
|
|
|
|
| Resolution (Å) | 20–1.95 | 25–2.7 | 25–2.7 | |||
| Reflections work set | 48 335 | 18 884 | 18 569 | |||
| Reflections test set | 5470 | 1385 | 1371 | |||
| Protein atoms | 4822 | 4713 | 4707 | |||
| Solvent atoms | 292 | 33 | 50 | |||
| R (Rfree) (%)c | 21.8 (24.3) | 23.7 (27.0) | 23.0 (26.2) | |||
| R.m.s.d. in bonds (Å) | 0.007 | 0.010 | 0.010 | |||
| R.m.s.d. in angles (°) | 1.3 | 1.8 | 1.7 | |||
| Mean B values (Å2) | 35.9 | 55.9 | 51.2 |
aNumber in parentheses correspond to the last resolution shell.
bRmerge = ΣhΣi|Ihi – <Ih>|/Σ<Ih>.
cR = Σ||Fobs| – |Fcalc||/Σ|Fobs|.