Table 1.
Basic data collection and processing statistics for TA1238 crystals.
| Number of amino acid residues/methionines | 152/4 | ||
|---|---|---|---|
| Number of molecules in the asymmetric unit | 1 | ||
| Crystal lattice | |||
| Native | I23 | a = b = c = 101.25 Å | α = β = γ = 90° |
| Se–Met | I23 | a = b = c = 101.42 Å | α = β = γ = 90° |
| Crystal 1 (Se–Met) |
Crystal 2 (native) |
||||
|---|---|---|---|---|---|
| Infl. Point |
Peak |
Remote |
Low res. |
High res. |
|
| Energy (keV) | 12.6660a | 12.6678a | 13.0000 | 12.6463 | 12.6463 |
| Wavelength (Å) | 0.97887 | 0.97875 | 0.95372 | 0.98040 | 0.98040 |
| Resolution (Å) | 50–2.5 | 50–2.5 | 50–2.5 | 50–2.66 | 50–2.0 |
| No. of observations | 266013 | 268388 | 217084 | 35204 | 83217 |
| Uniqueb reflections | 11656 | 11655 | 11700 | 5017 | 11640 |
| Completeness (%)c | 99.99 (99.99) | 99.99(99.99) | 99.99 (99.99) | 98.4 (99.2) | 98.3 (99.99) |
| I/σ (I)c | 50.2 (7.6) | 50.2 (8.2) | 45.1 (7.1) | 46.9 (8.4) | 49.8 (4.6) |
| Rsymc | 0.076 (0.50) | 0.074 (0.47) | 0.074 (0.48) | 0.040 (0.215) | 0.033 (0.39) |
| Rmerge between low- and high-resolution passes on native rystals | 0.011 | ||||
a
Energy deviation from usual values of Se absorption edge reflects calibration of the monochromator at the time of the experiment.
b
Bijvoet pairs for scaling the MAD data sets were kept separately.
c
The numbers in parentheses correspond to the last resolution shell.