Table 3 .
Crystal Structure Data and Refinement Statistics for Y7I HCA II
| Data-collection statistics | |
| Temperature (K) | 100 |
| Wavelength (Å) | 0.9724 |
| Space group | P 21 |
| Unit-cell parameters (Å,°) |
a = 42.8, b = 41.6, c = 73.2, β =104.9 |
| Total number of reflections Total number of unique reflections |
507927 (43272)* 38859 (3606) * |
| Resolution (Å) aRsym I/σ(I) |
20.0-1.5 (1.55-1.5) * 9.9 (41.7) * 23.4 (3.5) * |
|
bRcryst(%) cRfree(%) |
16.6 21.1 |
| Amino acide residues | 4–261 |
| No. of protein atoms | 2059 |
| No. of H2O molecules | 186 |
| R.m.s.d. for bond lengths (Å), angles (°) | 0.007, 1.1 |
| Ramachandran statistics (%) Most favored, additionally allowed and generously allowed regions | 88.4, 11.1, 0.5 |
| Average B factors (Å2) main-, side-chain, Zn, solvent | 17.3, 22.7, 11.7, 30.2 |
a
Rsym = Σ |I - <I>|/ Σ <I>.
b
Rcryst = (Σ |Fo| - |Fc|/ Σ |Fobs| ) × 100.
c
Rfree is calculated in same manner as bRcryst, except that it uses 5% of the reflection data omitted from refinement.
*
Values in parenthesis represent highest resolution bin.