Table 1.
Data collection and refinement statistics
| Native | Se-SAD | |
|---|---|---|
|
Data collection statisticsa |
|
|
| Beamline |
SPring8 BL44XU |
SPring8 BL44XU |
| Wavelength (Å) |
0.9000 |
0.9790 |
| Oscillation range (º) |
180 |
1080 |
| Space group |
C2 |
C2 |
| Cell parameters (Å) |
a = 180.2, b = 52.9, c = 78.4 |
a = 181.6, b = 53.5, c = 79.0 |
| Resolution range (Å) |
50.0 – 1.90 (1.94 – 1.90) |
50.0 – 2.30 (2.34 – 2.30) |
| Observed reflections |
215,719 |
702,336 |
| Unique reflections |
58,464 |
32,931 |
| Completeness (%) |
99.5 (99.3) |
99.8 (99.2) |
|
Rmerge(I)b |
0.071 (0.586) |
0.175 (> 1) |
|
I / σ(I) |
25.0 (2.5) |
16.3 (3.6) |
|
Refinement statistics |
|
|
| Resolution range (Å) |
50.0 – 1.90 |
|
| No. of protein atoms |
5,644 |
|
| No. of water molecules |
553 |
|
|
Rwork/Rfreec |
0.164/0.202 (0.244/0.304) |
|
| Rmsdd from ideality bond length (Å) |
0.007 |
|
| angles (º) |
1.1 |
|
| Ramachandran plot (%)e |
|
|
| Favored region |
98.3 |
|
| Allowed region |
1.7 |
|
| Outlier region | 0.0 |
aValues in parentheses are for the highest resolution shell.
bRmerge(I) = (ΣΣ|Ii - <I > |)/ΣΣIi, where Ii is the intensity of the ith observation and <I > is the mean intensity.
cRwork/Rfree = ∑|FO - FC|/∑|FO|. Rwork was calculated from the working set (95% of the total reflections). Rfree was calculated from the test set, using 5% of the total reflections. The test set was not used in refinement.
drmsd, root mean square deviation.
eCalculated using the program RAMPAGE.