TABLE 1.
Data collection and refinement statistics
| Statistics | Value(s) forc: |
|||
|---|---|---|---|---|
| TMP | rAMP | rUMP | Mn2+ | |
| Data collectiond | ||||
| Space group | P1 | P1 | P1 | P1 |
| Wavelength (Å) | 1.0000 | 1.0000 | 1.0000 | 1.5418 |
| Resolution range (Å) | 50.0 (2.0)-1.9 | 50.0 (1.9)-1.8 | 50.0 (2.0)-1.9 | 50.0 (2.6)-2.5 |
| Total no. of reflections | 403,222 | 478,447 | 401,429 | 57,883 |
| No. of unique reflections | 54,857 | 63,099 | 54,981 | 19,014 |
| Completeness (%) | 94.2 (72.7) | 92.0 (64.1) | 96.1 (79.9) | 74.0 (51.0) |
| Average I/σ(I) | 11.2 (5.8) | 12.8 (4.2) | 13.4 (4.5) | 10.7 (2.1) |
| Rmerge (%)a | 6.4 (26.4) | 5.4 (27.4) | 6.2 (25.1) | 8.0 (30.3) |
| Refinement | ||||
| No. of reflections used (σ(F) > 0) | 52,062 | 59,908 | 52,165 | 18,020 |
| Rwork (%)b | 21.2 | 20.6 | 21.2 | 24.0 |
| Rfree (%)b | 27.6 | 26.2 | 27.4 | 28.8 |
| RMSD bond distance (Å) | 0.023 | 0.024 | 0.021 | 0.019 |
| RMSD bond angle (°) | 2.033 | 1.816 | 1.892 | 1.818 |
| Average B value (Å2) | 35.8 | 29.1 | 29.2 | 42.9 |
a
Rmerge = ΣhΣl(Iih − <Ih>)/ΣhΣI <Ih>, where <Ih> is the mean of multiple observations Iih of a given reflection, h.
b
Rwork = Σ{[Fp(obs)] − [Fp(calc)]}/Σ[Fp(obs)]. Rfree is an R factor for a selected subset (5%) of reflections that was not included in prior refinement calculations.
c
Numbers in parentheses are corresponding values for the highest-resolution shell.
d
The cell parameters for TMP, rAMP, rUMP, and Mn2+ are as follows: a, 51.1 Å; b, 59.6 Å; c, 66.9 Å; α, 96.3°; β, 96.6°; and γ, 109.4°.