Table 1.
Crystallographic Data Statistics
| Data Statistics | Native (BeF3) | Native (AlF4−) | SeMet (BeF3) |
|---|---|---|---|
| Source | APS 24ID-C | APS 24ID-C | APS 24ID-C |
| Wavelength (Å) | 0.979 | 0.979 | 0.979 |
| Resolution (Å) | 50 – 2.15 (2.23–2.15) | 50 – 2.10 (2.18–2.10) | 50 – 3.50 (3.63–3.50) |
| Space Group | P212121 | P212121 | P212121 |
| Unit Cell (Å) a, b, c | 53.7, 88.4, 113.2 | 55.2, 80.7, 89.3 | 53.8, 89.3,113.0 |
| # of observations | 461401 | 430799 | 201276 |
| # of reflections | 29320 | 23771 | 13260 |
| Completeness (%) | 97.4 (94.7) | 99.1 (98.1) | 99.6 (99.4) |
| Mean I/σI | 17.0(1.7) | 14.3 (5.0) | 5.1 (2.7) |
| Rmergea | 6.0 (34.0) | 6.9 (23.9) | 16.9 (35.2) |
| Cut-off criteria I/σI | 0 | 0 | −0.5 |
| FOM (SHARP) | 0.25 | ||
| FOM (Solomon) | 0.81 | ||
| Refinement Statistics | |||
| Resolution Limits (Å) | 30-2.15 (2.28–2.15) | 30-2.10 (2.23–2.10) | |
| # of reflections | 28751 | 23733 | |
| (working/test) | (27301/1450) | (22544/1189) | |
| Rworkb/Rfree | 21.1 (31.0)/23.4 (36.3) | 22.0 (24.4)/25.2 (28.8) | |
| # atoms protein/water | 2979/163 | 2902/175 | |
| B-factors protein/water | 50.0/54.4 | 33.8/38.4 | |
| Bond r.m.s deviations length (Å)/angles (°) | 0.006/1.22 | 0.006/1.3 | |
| Ramchandran plotc | |||
| Most favored | 290 (87.1%) | 282 (87.3%) | |
| Additionally allowed | 41 (12.3%) | 38 (11.8%) | |
| Generously allowed | 2 (0.6%) | 3 (0.9%) | |
| Disallowed region | 0 (0%) | 0 (0%) |
a
Rmerge = ∑hkl ∑i|I(hkl)i - <I(hkl)>|/ ∑hkl∑i <I(hkl)i>.
b
Rwork = ∑hkl |Fo(hkl)-Fc(hkl)|/ ∑hkl |Fo(hkl)|, where Fo and Fc are observed and calculated structure factors, respectively.
c
Calculated using the program PROCHECK
Numbers in parentheses indicate statistics for the high-resolution data bin for x-ray and refinement data.