Table 1 Data collection and refinement statistics
|
MERS-PF-00835231 |
SARS-PF-00835231 |
SARS-CoV-2-PF-00835231 |
SARS-CoV-2-G15S-PF-00835231 |
SARS-CoV-2- M49I-PF-00835231 |
|
|
Data collection |
8J34 |
8Z1H |
8J32 |
8J35 |
8J36 |
|
Beam line |
BL02U1 |
BL02U1 |
BL10U2 |
BL10U21 |
BL10U21 |
|
Wavelength (Å) |
0.97918 |
0.97918 |
0.97918 |
0.97918 |
0.97918 |
|
Space group |
P212121 |
P1 |
P1211 |
P1211 |
P1211 |
|
a, b, c (Å) |
57.90,91.33,118.14 |
55.04,60.93,68.22 |
55.17,98.88,58.81 |
55.57,99.02,59.54 |
55.51,99.25,59.69 |
|
α, β, γ (°) |
90., 90.,90. |
91.23,102.46,108.66 |
90.,108.00,90. |
90.,108.49,90. |
90.,108.38,90. |
|
Total reflections |
264915 |
78284 |
122548 |
301714 |
416740 |
|
Unique reflections |
28551 |
24344 |
28537 |
49430 |
65201 |
|
Resolution (Å) |
2.30(2.43–2.30) |
2.61(2.68–2.61) |
2.21(2.33–2.21) |
1.79(1.89–1.79) |
1.65(1.74–1.65) |
|
R-merge (%) |
8.5(39.8) |
7.2(13.6) |
11.3(62.3) |
2.6(68.6) |
4.4(63.1) |
|
Mean I/σ (I) |
18.5/7.0 |
11.3/6.0 |
8.7/2.3 |
19.4/2.4 |
20.6/2.6 |
|
Completeness (%) |
100.0(100.0) |
98.2(97.2) |
94.4(95.7) |
86.0(82.0) |
89.0(98.7) |
|
Redundancy |
9.3(9.8) |
3.2(2.6) |
4.3(4.3) |
6.1(6.1) |
6.4(5.5) |
|
Refinement |
|||||
|
Resolution (Å) |
51.99–2.30 |
32.96–2.61 |
46.01–2.21 |
52.70–1.79 |
46.59–1.65 |
|
Rwork/Rfree (%) |
19.82/25.55 |
18.89/23.63 |
20.44/25.42 |
20.77/24.66 |
21.19/23.44 |
|
Atoms |
4675 |
4490 |
4564 |
4555 |
4616 |
|
Mean temperature factor (Å2) |
35.7 |
32.9 |
40.9 |
32.8 |
29.5 |
|
Rmsd bond lengths (Å) |
0.008 |
0.008 |
0.007 |
0.007 |
0.006 |
|
Rmsd bond angles (°) |
1.118 |
1.048 |
0.973 |
0.876 |
0.904 |
|
Ramachandran plot (%) |
|||||
|
Preferred |
97.81 |
97.73 |
97.13 |
98.14 |
97.63 |
|
Allowed |
2.19 |
2.27 |
2.87 |
1.86 |
2.37 |
|
outliers |
0 |
0 |
0 |
0 |
0 |
|
Rpim |
0.029/0.133 |
0.048/0.109 |
0.060–0.326 |
0.023/0.297 |
0.019/0.298 |
|
CC1/2 |
0.998/0.976 |
0.975/0.425 |
0.994/0.835 |
0.999/0.826 |
0.999/0.774 |
|
Search model |
7DR8 |
7DQZ |
7C2Q |
7C2Q |
7C2Q |
|
RSCC |
0.89 |
0.91 |
0.84 |
0.93 |
0.89 |
|
0.91 |
0.95 |
0.86 |
0.94 |
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.