Table 2 Data collection and refinement statistics.
From: Elucidating the tunability of binding behavior for the MERS-CoV macro domain with NAD metabolites
NAD-bound MERS-CoV macro domain | ATP-bound MERS-CoV macro domain | ADP-bound MERS-CoV macro domain | AMP-bound MERS-CoV macro domain | |
|---|---|---|---|---|
Data collection | ||||
Space group | P1211 | P1211 | P1211 | P1211 |
Cell dimensions | ||||
a, b, c (Å) | 41.4, 39.3, 45.1 | 41.0, 39.1, 45.1 | 41.4, 39.4, 45.5 | 41.4, 39.5, 45.5 |
α, β, γ (°) | 90, 102.1, 90 | 90, 101.6, 90 | 90, 102.3, 90 | 90, 102.4, 90 |
Resolution (Å)a | 28.21–1.68 (1.74–1.68) | 28.03–2.47 (2.56–2.47) | 28.24–1.50 (1.55–1.50) | 29.54–1.71 (1.77–1.71) |
Rmerge(%) | 8.228 (49.70) | 7.208 (27.95) | 6.71 (43.67) | 6.51 (41.46) |
I / σI | 14.34 (4.49) | 20.48 (3.68) | 14.41 (2.46) | 14.94 (2.01) |
Completeness (%) | 97.11 (87.10) | 88.93 (73.59) | 99.23 (93.92) | 95.50 (83.64) |
Redundancy | 3.7 (3.6) | 3.1 (2.3) | 4.3 (4.3) | 2.6 (2.4) |
CC1/2 | 0.992 (0.841) | 0.995 (0.884) | 0.998 (0.844) | 0.996 (0.743) |
CC* | 0.998 (0.956) | 0.999 (0.969) | 1.000 (0.957) | 0.999 (0.923) |
Refinement | ||||
Resolution (Å) | 28.21–1.68 | 28.03–2.47 | 28.24–1.50 | 29.54–1.71 |
No. reflections | 57105 | 14527 | 100356 | 36362 |
Rwork / Rfree | 0.158/0.195 | 0.170/0.235 | 0.151/0.177 | 0.1570.191 |
No. atoms | ||||
Protein | 1219 | 1237 | 1228 | 1264 |
Ligand/ion | 44 | 31 | 27 | 23 |
Water | 230 | 23 | 191 | 198 |
B-factors | ||||
Protein | 15.30 | 30.00 | 16.30 | 15.80 |
Ligand/ion | 21.50 | 46.40 | 14.40 | 16.20 |
Water | 30.30 | 30.90 | 31.40 | 29.70 |
R.m.s. deviations | ||||
Bond lengths (Å) | 0.006 | 0.015 | 0.013 | 0.009 |
Bond angles (°) | 0.92 | 1.59 | 1.50 | 1.33 |
