Table 2 Data collection and refinement statistics
|
SARS-CoV-2- K90R-PF-00835231 |
SARS-CoV-2- P132H-PF-00835231 |
SARS-CoV-2- S46F-PF-00835231 |
SARS-CoV-2- V186F-PF-00835231 |
SARS-CoV-2- Y54C-PF-00835231 |
|
|
Data collection |
8J37 |
8J38 |
8J3B |
8J39 |
8J3A |
|
Beam line |
BL10U2 |
BL10U2 |
BL10U2 |
BL10U2 |
BL10U2 |
|
Wavelength (Å) |
0.97918 |
0.97918 |
0.97918 |
0.97918 |
0.97918 |
|
Space group |
P1211 |
P1211 |
P1211 |
P1211 |
P1211 |
|
a, b, c (Å) |
55.63,98.98,59.56 |
55.46,99.30,59.25 |
55.46,99.30,59.25 |
55.45,99.05,59.26 |
54.87,99.93,58.71 |
|
α, β, γ (°) |
90,108.71,90 |
90,108.41,90 |
90,108.41,90 |
90,108.37,90 |
90,106.94,90 |
|
Total reflections |
411159 |
372487 |
342391 |
400517 |
285620 |
|
Unique reflections |
65079 |
57473 |
70413 |
71629 |
46688 |
|
Resolution (Å) |
1.68(1.77–1.68) |
1.72(1.81–1.72) |
1.64(1.72–1.64) |
1.66(1.75–1.66) |
1.91(2.02–1.91) |
|
R-merge (%) |
5.9(64.5) |
5.1(61.4) |
4.4(23.4) |
6.4(59.7) |
6.2(48.8) |
|
Mean I/σ (I) |
16.5/2.5 |
21.1/2.8 |
19.0/2.8 |
14.7/2.6 |
14.4/3.0 |
|
Completeness (%) |
93.8(100.0) |
88.5(99.8) |
94.2(98.8) |
99.5(100.0) |
99.8(100.0) |
|
Redundancy |
6.5(5.7) |
6.5(5.9) |
4.9(2.8) |
5.6(4.9) |
6.1(5.1) |
|
Refinement |
|||||
|
Resolution (Å) |
46.51–1.68 |
56.21–1.72 |
48.98–1.64 |
46.41–1.66 |
37.33–1.91 |
|
Rwork/Rfree (%) |
21.36/24.17 |
21.08/24.05 |
21.10/23.61 |
21.45/25.10 |
20.04/23.54 |
|
Atoms |
4640 |
4623 |
4949 |
4700 |
4441 |
|
Mean temperature factor (Å 2) |
27.8 |
27.7 |
27.6 |
27.5 |
40.3 |
|
Rmsd bond lengths (Å) |
0.006 |
0.007 |
0.007 |
0.006 |
0.007 |
|
Rmsd bond angles (°) |
0.887 |
0.891 |
0.853 |
0.894 |
0.902 |
|
Ramachandran plot (%) |
|||||
|
Preferred |
97.47 |
97.47 |
97.98 |
97.64 |
97.88 |
|
Allowed |
2.53 |
2.53 |
2.02 |
2.36 |
2.12 |
|
Outliers |
0 |
0 |
0 |
0 |
0 |
|
Rpim |
0.025/0.298 |
0.022/0.276 |
0.021/0.172 |
0.030/0.301 |
0.027/0.242 |
|
CC1/2 |
0.999/0.835 |
0.999/0.823 |
0.998/0.911 |
0.998/0.794 |
0.021/0.172 |
|
Search model |
7C2Q |
7C2Q |
7C2Q |
7C2Q |
7C2Q |
|
RSCC |
0.90 |
0.89 |
0.92 |
0.90 |
0.90 |
|
0.92 |
0.92 |
0.93 |
0.92 |
0.93 |
a The values in parentheses are for the outermost shell.
b R free is the R work based on 5% of the data excluded from the refinement.
R work= hklF obs –|F calc||/ hkl|F obs|; where F obs and F calc are the observed and calculated structure factors, respectively.