Table 1.
|
Data collection |
|
|---|---|
| Crystal | CodY-GAF domain (1-167) |
| X-ray source | ID23-1, ESRF |
| Wavelength (Å) | 0.97570 |
| Resolution range (Å) | 50.00 - 1.74 |
| Space group | P4322 |
| Unit-cell parameters (Å) |
a = b = 90.2, c = 205.6 α = β = γ = 90° |
| Number of unique reflections, | 85,808 / 8,202 |
| overall/outer shella | |
| Completeness (%), | 98.0 / 95.2 |
| overall/outer shella | |
| Redundancy, overall/outer | 7.2 / 3.7 |
| shella | |
| I /σ(I), overall/outer shella | 22.1 / 1.7 |
| Rmergeb (%), overall/outer | 8.3 / 61.2 |
| shella | |
|
Refinement and model statistics
|
|
| Resolution range (Å) | 31.89 – 1.74 |
| R-factorc (R-freed) | 0.187 (0.216) |
| Reflections (working/free) | 79,437 / 4,191 |
| Outer shell R-factorc (R-freed) | 0.279 (0.319) |
| Outer shell reflections (working/free) |
4,191 / 248 |
| Molecules/asymmetric unit | 4 |
| Number of protein non hydrogen atoms |
10930 |
| Number of water and small molecules atoms |
1528 |
| R.m.s. deviation from targetf | |
| Bond lengths (Å) | 0.008 |
| Bond angles (°) | 1.076 |
| Average B-factor (Å2) | 23.7 |
| Ramachandran plotg | 91.1/8.9/0.0/0.0 |
a
The outer shell corresponds to 1.74 – 1.80 Å.
b
Rmerge = ΣhklΣi|Ii - <I> |/ΣhklΣi <I> where Ii is the intensity of the ith measurement of a reflection with indexes hkl and <I> is the statistically weighted average reflection intensity.
c
R-factor = Σ∥Fo| - | Fc∥/Σ|Fo| where Fo and Fc are the observed and calculated structure factor amplitudes, respectively.
d
R-free is the R-factor calculated with 5 % of the reflections chosen at random and omitted from refinement.
e
Outer shell for refinement corresponds to 1.740 – 1.785 Å.
f
Root-mean-square deviation of bond lengths and bond angles from ideal geometry.
g
Percentage of residues in most-favoured/additionally allowed/generously allowed/disallowed regions of the Ramachandran plot.