Table 1.
Tte preQ1-I riboswitch data collection and refinement statistics
| Sample (PDB ID) | Effector free (6vuh) | PreQ 1 bound (6vui) |
|---|---|---|
| Data collectiona | ||
| Wavelength | 0.9537 | 1.700 |
| Resolut. range (Å) | 37.78–2.00 (2.05–2.00) | 37.62–2.68 (2.81–2.68) |
| Space group | P 63 2 2 | P 63 2 2 |
| a = b, c (Å) | 115.4, 57.7 | 112.3, 59.4 |
| α = β, γ (°) | 90.0, 120 | 90.0, 120 |
| Unique reflections | 15576 | 6544 |
| Multiplicity | 8.0 (7.6) | 7.5 (6.9) |
| Completeness (%) | 99.0 (92.2) | 99.8 (99.5) |
| Mean I/σ(I) | 13.2 (1.2) | 9.5 (1.5) |
| R merge (%)b | 5.7 (153.4) | 10.3 (127.6) |
| R p.i.m. (%)c | 2.2 (58.7) | 4.1 (51.4) |
| CC1/2d | 0.994 (0.626) | 0.985 (0.776) |
| Refinement | ||
| No. reflections (work/test) | 28736/2847 | 11709/1141 |
| R work/Rfree (%)e | 19.0/22.5 | 17.5/20.2 |
| No. of atoms | ||
| RNA | 702 | 702 |
| preQ1/Mn2+ | 6 | 13/6 |
| waters | 34 | 21 |
| R.M.S. deviations | ||
| Bonds (Å) | 0.007 | 0.003 |
| Angles (°) | 1.31 | 0.75 |
| Coord. error | 0.30 | 0.51 |
| Clashscoref | 0.94 | 0.92 |
| Molprobity scoref | 1.93 | 1.93 |
| Avg. B-factor (Å2) | ||
| RNA | 63.1 | 74.1 |
| preQ1 | N/A | 58.6 |
| Mn2+ | 79.7 | 87.7 |
| Waters | 61.2 | 63.7 |
aStatistics for the highest-resolution shell are shown in parentheses.
b R merge = ∑hkl∑i|Ii − |/∑hkl∑i |Ii|, where Ii is an intensity I for the ith measurement of a reflection with indices hkl and is the weighted mean of all measurements of I.
c
R
precision-indicating merging R-value = 
, where N is the redundancy of the data and 
is the average intensity (90).
dCC1/2, Pearson correlation coefficient between intensities of random half-dataset (91).
e R work = Σhkl||Fobs(hkl)| –|Fcalc(hkl)||)/Σhkl|Fobs(hkl)| for the working set of reflections, Rfree is defined as Rwork for ∼10% of the reflections excluded from the refinement. All data from the available resolution ranges were used in the refinement.
fCalculated using the program Molprobity (92).