Table I.
A summary of crystal parameters, data collection, and refinement statistics for GsSDMT. The values in parentheses are for the highest resolution shell.
| Peak | Remote | |
|---|---|---|
| Spacegroup | C2221 | |
| Unit Cell Parameters (Å) | a=97.5 b=291.4 c=86.3 | |
| Collection Statistics | ||
| Wavelength | 0.97923 | 0.96400 |
| Resolution Range (Å) | 48.77 - 1.95 (2.02-1.95) | 48.77 -1.95 (2.02-1.95) |
| Measured Reflections (Unique) | 646950 (89709) | 1306077 (89078) |
| Completeness (%) | 99.4 (95.0) | 99.9 (99.4) |
| Rmerge a | 0.110 (0.597) | 0.092 (0.605) |
| Redundancy | 7.2 (5.1) | 14.7 (11.7) |
| Mean I/σ | 14.69 (2.06) | 28.86 (3.5) |
| Phasing Statistics | ||
| Phasing Power | 1.622 | |
| Mean FOM centric (acentric) | 0.303 (0.475) | |
| Rcullis | 0.673 | |
| Refinement Statistics | ||
| Resolution Range (Å) | 48.77-1.95 | |
| Total Reflections (test) | 89679 (4502) | |
| Rcrystb / Rfreec | 0.166 / 0.221 | |
| Rmsd bonds (Å) | 0.017 | |
| Rmsd angles (°) | 1.452 | |
| ESU from Rfree | 0.149 | |
| No. of atoms | 9790 | |
| Mean B-factor protein / water | 19.6 / 38.0 | |
| Ramachandran (%) | ||
| Core region | 94.1 | |
| Allowed region | 5.9 |
a
Rmerge = ΣhΣi|Ii(h) - <I(h)>|/ ΣhΣiIi(h), where Ii(h) is the intensity of an individual measurement of the reflection and <I(h)> is the mean intensity of the reflection.
b
Rcryst = Σh||Fobs|-|Fcalc||/Σh|Fobs|, where Fobs and Fcalc are the observed and calculated structure-factor amplitudes, respectively.
c
Rfree was calculated as Rcryst using 5.0% of the randomly selected unique reflections that were omitted from structure refinement.