TABLE 1.
Data collection | |
X-ray source | I04a |
Wavelength (Å) | 0.9687 |
Space group | P 1 21 1 |
Cell dimensions | |
a, b, c (Å) | 45.7, 102.3, 54.3 |
α, β, γ (°) | 90.0, 111.6, 90.0 |
Resolution (Å)b | 50.5 (1.50–1.46) |
Rmerge (%)b,c | 5.5 (64.5) |
I/σ(I)b | 14.7 (2.3) |
Completeness (%)b | 99.6 (98.9) |
Multiplicityb | 4.5 (4.0) |
Refinement | |
Resolution (Å) | 1.46 |
No. measurements | 358,197 |
No. unique | 80,040 |
Rwork/Rfree | 0.1871/0.2150 |
No. atoms | |
Protein | 3126 |
Ligand/ion | 129 |
Water | 255 |
Average B-factor | 30.889 |
Root mean square deviations | |
Bond lengths (Å) | 0.0138 |
Bond angles (°) | 1.8058 |
Protein Data Bank code | 4R8H |
a Diamond Light Source.
b Number in parentheses is for the last shell.
c r = Σ(Abs(I − <I>)/Σ(I)).