Beamline |
Diamond I02 |
MRC-LMB Cambridge UK |
Diamond I04 |
Diamond I04 |
Space group |
P21 |
P21 |
P21 |
P1 |
Wavelength (Å) |
0.9786 |
1.5418 |
0.9795 |
0.9795 |
Monomers in the asymmetric unit |
1 |
1 |
2 |
3 |
Unit cell dimensions (Å) |
a = 52.34; b = 36.44; c = 56.44; α = 90.00; β = 117.31; γ = 90.00 |
a = 52.12; b = 36.48; c = 56.46; α = 90.00; β = 117.47; γ = 90.00 |
a = 60.25; b = 67.47; c = 61.65; α = 90.00; β = 113.92; γ = 90 |
a = 58.64; b = 69.91; c = 69.98; α = 86.96; β = 88.64; γ = 67.69 |
Resolution (Å) |
29.48–1.7 |
36.48–1.9 |
56.35–2.7/2.2 (anisotropy) |
64.60–2.57 |
Completeness(overall/inner/outer shell) |
99.7/99.4/100 |
100/99.6/100 |
99.9/99.5/99.9 |
97.6/93.6/97.2 |
Rmerge (overall/inner/outer shell) |
0.074/0.030/0.929 |
0.096/0.028/1.093 |
0.101/0.053/1.008 |
0.091/0.069/0.512 |
Rpim (overall/inner/outer shell) |
0.029/0.012/0.369 |
0.039/0.012/0.456 |
0.050/0.027/0.505 |
0.061/0.035/0.449 |
Mean I/σI (overall/inner/outer shell) |
14.6/39.9/2.0 |
13.8/43.4/1.8 |
7.6/19.0/1.4 |
7.6/16.3/1.7 |
Multiplicity (overall/inner/outer shell) |
7.2/7.0/7.3 |
6.8/6.6/6.6 |
4.8/4.7/4.9 |
3.1/2.9/3.1 |
Number of reflections |
19,941 |
14,349 |
21,892 |
31,911 |
Number of atoms |
1595 |
1515 |
3176 |
3924 |
Waters |
190 |
114 |
54 |
65 |
Rwork/Rfree (% data used) |
19.9/24.4 (5.1%) |
20.9/26.7 (5.0%) |
23.4/27.7 (5.0%) |
24.5/26.3 (5.05%) |
rmsd from ideal values: bond length/angles |
0.011/1.478 |
0.009/1.310 |
0.015/1.619 |
0.007/0.900 |
Mean B value |
26.52 |
31.553 |
59.69 |
70.80 |
Correlation coefficient Fo-Fc/Fo-Fc free |
0.961/0.942 |
0.955/0.926 |
0.954/0.933 |
0.854/0.836 |
Molprobity Score |
0.97 (100th percentile) |
1.2 (99th percentile) |
1.70 (96th percentile) |
1.40 (100th percentile) |