Table I.
Data-Collection and Refinement Statistics.
| Data collection statistics | |
| Space group | C41212 |
| Unit Cell Parameters (Å) | a=71.2 b=71.2 c=204.5 |
| Observed reflections | 480,092 |
| Unique reflections | 9109 |
| Redundan cy | 38.6 (12.4)a |
| Rmergeb (%) | 8.0 (47.5) |
| Mean I/σ | 14.7 (2.1) |
| Completeness (%) | 96.9 (77.0) |
| Refinement Statistics | |
| Resolution Range (Å) | 67.27-2.47 (2.54-2.47) |
| Rcryst c | 0.198 |
| Rfree d | 0.257 |
| Mean B factor (Å2) | 32.6 |
| r.m.s.d. bonds (Å) | 0.009 |
| r.m.s.d. angles (°) | 1.2 |
| Ramachandran plot (%) | |
| Core region | 91.2 |
| Allowed region | 8.8 |
a
Values in parentheses refer to the highest resolution s hell.
b
Rmerge = ΣhΣi|Ii(h) - <I(h)>|/ ΣhΣiIi(h), where I i(h) is the intensity of an individual measurement of the reflecti on and <I(h)> is the mean intensity of the reflection.
c
Rcryst = Σh||Fobs|-|Fcalc||/Σh|Fobs|, where F obs and F calc are the observed and calculated structure-factor amplitudes, resp ectively.
d
Rfree was calculated as Rcryst using 5.0 % of the randomly selecte d unique reflections that were omitted from structure refinement.