TABLE 1.
Data collection and refinement statistics of hAlkbh5 complexes*
There were three crystal experiments for each structure. r.m.s., root mean square.
| Alkbh5·citrate· acetate | Alkbh5·Mn2+ | Alkbh5·Mn2+·α-KG | Alkbh5·Mn2+·NOG | Alkbh5·Mn2+·PDCA | |
|---|---|---|---|---|---|
| Data collection | |||||
| Wavelength | 1.0000 | 1.0000 | 1.0000 | 1.0000 | 1.0000 |
| Space group | P43212 | P43212 | P43212 | P43212 | P43212 |
| Cell dimensions | |||||
| a, b, c (Å) | 56.73, 56.73, 146.32 | 57.09, 57.09, 145.73 | 56.18, 56.18, 144.94 | 56.55, 56.55, 143.87 | 56.77, 56.77, 144.71 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 |
| Resolution (Å)a | 50-2.17 (2.23-2.17) | 50-1.78 (1.83-1.78) | 50-2.30 (2.36-2.30) | 50-1.80 (1.83-1.80) | 50-2.50 (2.57-2.50) |
| Rmerge (%) | 7.7 (74.4) | 6.7 (70.1) | 9.9 (62.3) | 6.1 (67.9) | 9.7 (50.3) |
| I/σ | 50.3 (2.4) | 54.5 (2.3) | 38.2 (4.9) | 53.8 (2.2) | 19.9 (3.1) |
| Completeness (%) | 99.3 (91.0) | 99.3 (100) | 90 (92.1) | 99.7 (99.9) | 99.4 (99.8) |
| Total no. of reflections | 264,645 | 258,635 | 89,316 | 466,373 | 61,371 |
| Unique reflections | 13,441 | 24,002 | 11,010 | 22,530 | 8,780 |
| Redundancy | 19.8 (6.2) | 10.9 (11.4) | 9.0 (9.3) | 20.8 (9.8) | 7.0 (7.2) |
| Refinement | |||||
| Resolution (Å) | 50-2.17 (2.22-2.17) | 50-1.78 (1.83-1.78) | 50-2.30 (2.36-2.30) | 50-1.8 (1.83-1.80) | 50-2.50 (2.57-2.50) |
| No. of reflections | 12,575 (756) | 22,569 (1,453) | 9,350 (486) | 20,719 (983) | 8,215 (477) |
| Rwork/Rfree (%) | 20.3/23.2 | 21.4/23.7 | 23.7/25.6 | 21.8/19.6 | 22.3/24.9 |
| No. of atoms | |||||
| Protein | 1,636 | 1,639 | 1,572 | 1,664 | 1,608 |
| Ligand/ion | 17 | 1 | 11 | 11 | 13 |
| Water | 66 | 77 | 110 | 106 | 4 |
| B-factors (Å2) | |||||
| Protein | 39.04 | 32.98 | 53.59 | 23.23 | 32.17 |
| Ligand/ion | 45.87 | 27.24 | 60.45 | 21.57 | 30.23 |
| Water | 43.6 | 35.71 | 61.76 | 28.95 | 31.71 |
| r.m.s. deviations | |||||
| Bond lengths (Å) | 0.005 | 0.006 | 0.007 | 0.005 | 0.005 |
| Bond angles (°) | 1.34 | 1.057 | 1.166 | 0.98 | 1.00 |
| Ramachandran plot ( %)b | 93.4/6.6/0/0 | 92.8/7.2/0/0 | 90.2/9.8/0/0 | 93.4/6.6/0/0 | 92.3/7.7/0/0 |
a Statistics for highest resolution shell.
b Residues in most favored, additional allowed, generously allowed, and disallowed regions of the Ramachandran plot.