Data set | Native |
Symmetry | P2_{1}2_{1}2_{1} |
Wavelength, Å | 1.5418 |
Resolution range, Å | 19.55–2.0 |
Unique reflections | 12,995 |
Completeness,* % | 97.3 (95.9) |
R _{merge} ^{†} | 0.066 (0.227) |
Multiplicity | 8.9 (8.5) |
I/σI | 23.0 (8.9) |
Space group | P2_{1}2_{1}2_{1} |
a, Å | 36.703 |
b, Å | 37.337 |
c, Å | 137.834 |
Model refinement | |
Resolution range, Å | 19.5–2.0 |
No. of reflections | |
Working | 12,022 |
Free | 634 |
No. of residues | |
A | 1–79, 82–96 |
B | 1–96 |
No. of molecules | |
Water | 109 |
Ligand | 2 acetate |
R _{work}, ^{‡} % | 0.201 |
R _{free}, ^{‡} % | 0.268 |
B average, ^{§} Å^{2} | 26.2 |
Geometry ^{¶} | |
Bonds, Å | 0.008 |
Angles, ° | 1.507 |
Ramachandran ^{‖} | |
Most favored, % | 90.3 |
Outliers, % | 0.0 |
Protein Data Bank ID code | 2CK2 |
The values in parentheses represent the highest-resolution bin.
↵*Signal-to-noise ratio of intensities.
↵ ^{†} R _{merge} = Σ_{h}Σ_{i}∣I(h, i) − I(h)∣/Σ_{h}Σ_{i} I(h, i), where I(h, i) is the symmetry-related intensity and I(h) is the mean intensity of the reflection with unique index h.
↵ ^{‡}Five percent of reflections were randomly selected for determination of the free R factor, prior to any refinement.
↵ ^{§}Temperature factors averaged for all atoms.
↵ ^{¶}rmsd values from ideal geometry for bond lengths and restraint angles (43).
↵ ^{‖}Values were calculated with PROCHECK (44).