Table 1.
Data collection, phasing, and refinement statistics.
| BstUvrA (Space group: P21, Cell parameters: a = 102.71 Å, b = 94.72 Å, c = 130.48 Å, α = γ = 90.0°, and β = 108.8°) | ||||
|---|---|---|---|---|
| Data collectiona | SeMet λ1 | SeMet λ2 | SeMet λ3 | Zn λ1 |
| Source | APS 24ID–C | APS 24ID–C | APS 24ID–C | APS 24ID–C |
| Wavelength (Å) | 0.97925 | 0.97941 | 0.96403 | 1.28281 |
| Resolution (Å) | 50–3.20 (3.31–3.20) | 50–3.25 (3.37–3.25) | 50–3.25 (3.37–3.25) | 50–3.80 (3.94–3.80) |
| Rsym (%)b | 7.9 (30.5) | 7.8 (35.2) | 7.4 (33.7) | 7.6 (17.7) |
| Total no. of obs. | 266945 | 250620 | 253614 | 123992 |
| No. of unique obs. | 38657 | 36928 | 36934 | 22212 |
| Completeness (%) | 98.3 (85.9) | 97.6 (80.6) | 98.3 (86.0) | 93.2 (82.6) |
| <I>/σ<I> | 18.4 (4.5) | 19.0 (3.6) | 21.7 (3.7) | 18.8 (7.2) |
|
| ||||
| Phasing | ||||
| Overall figure of meritc | 0.58778 | |||
|
| ||||
| Refinement | ||||
| Resolution (Å) | 33–3.20 | |||
| No. of non-hydrogen atoms | 13988 | |||
| Rwork (%)d | 25.30 | |||
| Rfree (%)e | 29.21 | |||
| Mean B value (Å2)f | 68.793 | |||
| Rmsd bond (Å)f | 0.007 | |||
| Rmsd angle (°)f | 1.247 | |||
| Ramachandran plot analysisg (% most favored, additional allowed, generously allowed, disallowed) | 85.9, 13.1, 1.0, 0.0 | |||
a
All SeMet data were measured from a single crystal and Zn data were from a different crystal. Values in parentheses are for the highest resolution shell.
b
Rsym = Σ|I-<I>|/ΣI where I is the integrated intensity of a given reflection.
c
Figure of merit = <|ΣP(α)eia/Σ|P(α)|>, where a is the phase and P(α) is the phase probability distribution.
d
Rwork = Σ|F(obs)-F(calc)|/ΣF(obs).
e
Rfree = Σ|F(obs)-F(calc)|/ΣF(obs), calculated using 9.9% of the data.
f
From REFMAC.
g
From PROCHECK.