Table I.
Data Collection and Refinement Statistics
| Parameter | YscUcleaved | YscUcleaved (Iodide derivative) | YscUN263A/P264A | YscUN263A/N264 A (Bromide derivative) | YscUN263A |
|---|---|---|---|---|---|
| Data collection statistics | |||||
| Wavelength (Å) | 1.0 | 1.5418 (CuKα) | 1.0 | 0.91957 (peak) | 0.97921 |
| Space group | P6522 | P6522 | P43212 | P43212 | P43212 |
| Unit cell dimensions | |||||
| a. b. c (Å) | 48.2, 48.2, 190.2 | 48.1, 48.1, 190.2 | 66.0, 66.0, 70.7 | 66.3, 66.3, 70.8 | 65.8, 65.8, 66.7 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Molecules/A.U.a | 1 | 1 | 1 | 1 | 1 |
| Resolution range (Å)b | 50–1.13 (1.16–1.13) | 50–2.14 (2.22–2.14) | 50–1.30 (1.34–1.30) | 50–1.96 (2.03–1.96) | 50–1.53 (1.58–1.53) |
| Total reflections | 665037 | 144918 | 303431 | 139218 | 303021 |
| Unique reflections | 49262 | 7876 | 37461 | 11899 | 22446 |
| Completeness (%) | 97.6 (91.1) | 99.2 (92.3) | 95.5 (66.5) | 99.7 (100) | 98.4 (94.6) |
| Redundancy | 13.5 (11.3) | 18.4 (15.7) | 8.1 (3.1) | 11.7 (11.9) | 13.5 (10.6) |
| I/(σ)I | 50.4 (6.2) | 48.5 (27.1) | 19.2 (1.6) | 20.8 (4.9) | 63.4 (3.2) |
| Rsym (%) | 4.0 (39.9) | 4.8 (9.5) | 8.1 (58.7) | 10.8 (66.4) | 5.3 (61.1) |
| Refinement statistics | |||||
| Resolution range (Å) | 41.7–1.13 | 48.3–1.30 | 46.9–1.53 | ||
| R-factor (%) | 16.4 (26.7) | 21.9 (41.7) | 18.9 (20.6) | ||
| R-free (%)c | 16.8 (29.2) | 24.8 (39.0) | 21.4 (24.7) | ||
| Protein molecules/A.U. | 1 | 1 | 1 | ||
| solvent molecules/A.U. | 0 | 0 | 4 (PEG 400) | ||
| Water molecules/A.U. | 166 | 172 | 131 | ||
| r.m.s. deviations | |||||
| Bond lengths (Å) | 0.023 | 0.017 | 0.014 | ||
| Bond angles (°) | 2.23 | 1.70 | 1.70 | ||
| Ramachandran plot | |||||
| Most favored (%) | 93.2 | 91.3 | 91.2 | ||
| Additionally allowed (%) | 4.5 | 6.7 | 6.9 | ||
| Generously allowed (%) | 2.3 | 1.9 | 1.0 | ||
| Disallowed region (%) | 0 | 0 | 1.0 | ||
| PDB code | 2jli | 2jlj | 2jlh | ||
a
A.U. (asymmetric unit).
b
Values in parenthesis represent the highest resolution shell of data.
c
Calculated with 5% of the reflections.