Table 1 Data collection and refinement statistics.
From: Visualizing the enzyme mechanism of mevalonate diphosphate decarboxylase
MDDEF-SO42− | MDDEF-MVAPP | MDDEF-MVAPP-AMPPCP-Mg2+ | MDDEF-MVAPP-ADPBeF3-Mg2+ | MDDEF-MVAPP-ADP-SO42−-Co2+ | MDDEF-MVAPP-ADP-SO42−-Co2+ | |
|---|---|---|---|---|---|---|
Data collection | ||||||
Space group | P21212 | P21212 | P21212 | P21212 | P21212 | P21212 |
Cell dimensions | ||||||
a, b, c (Å) | 82.4, 97.9, 45.7 | 79.3, 97.4, 45.8 | 80.0, 97.0, 46.0 | 79.6, 98.6, 45.6 | 80.0, 98.1, 45.9 | 79.9, 98.0, 45.9 |
α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
Resolution (Å)a | 50–1.8 (1.86–1.80) | 50–1.7 (1.76–1.70) | 30–2.1 (2.12–2.05) | 30–2.1 (2.18–2.10) | 50–2.0 (2.02–1.95) | 30–2.4 (2.43–2.35) |
Rmerge | 6.1 (50.1) | 5.0 (43.8) | 4.1 (51.3) | 5.8 (52.3) | 5.4 (48.9) | 7.7 (49.5) |
I/σI | 32.3 (3.1) | 40.3 (4.1) | 38.6 (2.5) | 23.3 (2.2) | 37.8 (3.5) | 40.0 (4.5) |
CC1/2 | 0.980 (0.926) | 0.982 (0.931) | 0.964 (0.846) | 0.954 (0.832) | 0.980 (0.917) | 0.984 (0.920) |
Completeness (%) | 99.2 (100) | 99.5 (100) | 96.6 (98.5) | 99.8 (99.8) | 99.2 (100) | 99.5 (99.9) |
Redundancy | 7.0 (6.9) | 6.8 (6.8) | 5.1 (4.9) | 4.5 (4.0) | 6.8 (6.7) | 12.7 (12.3) |
Refinement | ||||||
Resolution (Å) | 30–1.8 | 30–1.7 | 30–2.0 | 30–2.1 | 34–2.0 | 27–2.3 |
No. of reflections | 34,579 | 39,789 | 22,148 | 21,068 | 26,418 | 15,594 |
Rwork/Rfree | 0.186/0.211 | 0.153/0.175 | 0.193/0.217 | 0.173/0.192 | 0.196/0.219 | 0.183/0.222 |
No. of atoms | ||||||
Protein | 2607 | 2487 | 2528 | 2528 | 2528 | 2528 |
Ligand/ion | 10 | 18 | 50 | 51 | 52 | 52 |
Water | 234 | 382 | 91 | 146 | 187 | 187 |
B-factors | ||||||
Protein | 23.3 | 15.7 | 31.1 | 27.4 | 27.6 | 34.5 |
Ligand/ion | 28.6 | 10.2 | 34.1 | 22.0 | 20.8 | 30.9 |
Water | 31.5 | 27.4 | 30.9 | 29.6 | 29.8 | 35.8 |
R.m.s. deviations | ||||||
Bond lengths (Å) | 0.005 | 0.006 | 0.01 | 0.012 | 0.01 | 0.01 |
Bond angles (°) | 0.78 | 1.02 | 1.02 | 1.13 | 1.00 | 1.00 |
PDB code | 6E2S | 6E2T | 6E2Ub | 6E2V | 6E2W | 6E2Yb |
