Table 3.
Summary of data collection, MAD structure solution, and refinement statistics
| Se-Met peak | Se-Met inflection | Se-Met remote | |
|---|---|---|---|
|
Data collection |
|
|
|
| Wavelength (Å) |
0.97891 |
0.97928 |
0.90000 |
| Space group |
P41212 |
|
|
| Unit cell (Å) |
a = b = 93.44, c = 81.04 |
|
|
| Resolution (Å) 1 |
50.00–2.2 (2.28–2.20) |
|
|
| Completeness (%) |
96.6 (78.7) |
98.6 (89.6) |
99.3 (93.4) |
| Redundancy |
12.2 (8.3) |
12.8 (9.4) |
13.0 (9.2) |
| Average I / σ(I) |
27.4 (1.9) |
30.3 (2.2) |
33.7 (2.3) |
| Rmerge (%)2 |
9.1 (42.0) |
7.9 (43.3) |
7.6 (46.9) |
|
MAD solution |
|
|
|
| Resolution cutoff (Å) |
2.5 |
|
|
| No. Se-sites found |
6 (of 8) |
|
|
| Mean FOM |
0.62 |
|
|
| Overall Z-score |
24.3 |
|
|
|
Refinement statistics |
|
|
|
| No. molecules in a.u. |
2 molecules |
|
|
| Resolution limit (Å) |
20–2.3 |
|
|
| R-factor/Rfree (%)3,4 |
19.8 / 27.3 |
|
|
| Mean B factor (Å2) |
49.0 |
|
|
| No. protein residues |
360 |
|
|
| No. MES molecules |
1 |
|
|
| No. SO4 molecules |
2 |
|
|
| No. water molecules |
108 |
|
|
|
r.m.s. deviations |
|
|
|
| Bond lengths (Å) |
0.013 |
|
|
| Bond angles (o) | 1.54 |
1Numbers in parentheses are values in the highest resolution shell.
2Rmerge = Σ |Iobs - <I>| / Σ <I> summed over all observations and reflections.
3Rcryst = Σ ||Fobs| – |Fcalc|| / Σ |Fobs|.
4Rfree was calculated with 5% of data omitted from refinement.