Table 1.
Data and refinement statistics
| MtODCase | Wild-type | K72A | D70A | D75N | D70A/K72A | Wild-type | K72A |
|---|---|---|---|---|---|---|---|
| Ligand | 6-CN-UMP | 6-CN-UMP | 6-CN-UMP | 6-CN-UMP | 6-CN-UMP | 6-N3-UMP | 6-I-UMP |
| X-ray source | APS 14BM-C | APS 14ID-B | APS 14ID-B | In-house | APS 14BM-C | APS 14BM-D | APS 14ID-B |
| Data Statistics | |||||||
| Space group | P21 | P21 | P21 | P21 | P21 | P21 | C2221 |
| Cell constants a (Å) | 58.02 | 58.09 | 58.08 | 58.04 | 59.56 | 57.93 | 57.93 |
| b (Å) | 73.54 | 73.82 | 73.77 | 73.85 | 64.36 | 73.69 | 103.29 |
| c (Å) | 59.33 | 59.32 | 59.15 | 59.23 | 61.54 | 59.15 | 73.53 |
| β (°) | 119.3 | 119.3 | 119.4 | 119.3 | 115.52 | 119.3 | 90 |
| Resolution (Å) (Whole) | 100-1.57 | 100-1.53 | 100-1.85 | 100-1.67 | 55.6-1.56 | 100-1.66 | 200-1.58 |
| (Outmost) | (1.60-1.57) | (1.56-1.53) | (1.89-1.85) | (1.71-1.67) | (1.59-1.56) | (1.69-1.66) | (1.61-1.58) |
| No. Observed reflections | 229,504 | 224,906 | 133,818 | 366,648 | 178,717 | 193,043 | 223,943 |
| No. Unique reflections | 60,802 | 62,518 | 36,059 | 48,799 | 50,081 | 50,234 | 30,641 |
| Completeness† | 99.7% (99.8%) | 95.6% (76.6%) | 98.0% (92.4%) | 96.5% (93.5%) | 83.9% (30.2%) | 98.3% (97.0%) | 99.9% (100%) |
| Rmerge† | 6.0% (29.6%) | 5.5% (29.9%) | 6.2% (26.2%) | 5.1% (22.3%) | 8.3% (43.0%) | 6.0% (31.0%) | 5.7 % (30.1%) |
| I/σ(I)† | 22.1 (5.0) | 22.1(2.8) | 19.3 (3.8) | 37.3 (9.0) | 9.9 (1.4) | 22.6 (4.5) | 33.2 (7.0) |
|
| |||||||
| Refinement Statistics | |||||||
| Rcryst | 15.6% | 15.9% | 16.2% | 15.8% | 16.0% | 16.2% | 15.2% |
| Rfree | 18.2% | 18.7% | 19.1% | 18.5% | 18.7% | 18.7% | 17.1% |
| No. of Reflections used | 60,468 | 62,494 | 38,632 | 48,711 | 50,050 | 50,224 | 30,514 |
| Average B factors and No. of atoms‡ | |||||||
| Protein‡ | 14.1 (3,420) | 13.1 (3,416) | 15.9 (3,397) | 15.4 (3,484) | 18.2 (3,397) | 14.1 (3,392) | 12.2 (1,806) |
| Ligand‡ | 9.7 (48) | 9.7 (46) | 8.3 (42) | 9.1 (42) | 16.1 (46) | 6.9 (42) | 6.9(22) |
| Solvents‡ | 28.5 (311) | 26.4 (322) | 27.8 (263) | 30.3 (343) | 28.9 (199) | 27.6 (303) | 30.0 (201) |
| Ramachandran plot | |||||||
| Favored | 98.1% | 97.7% | 97.4% | 97.7% | 98.1% | 97.2% | 98.1% |
| Allowed | 100% | 100% | 100% | 100% | 100% | 100% | 100% |
| R.M.S. from ideal values | |||||||
| Lengths | 0.016 | 0.016 | 0.013 | 0.020 | 0.021 | 0.013 | 0.016 |
| Angles | 1.7 | 1.6 | 1.5 | 1.8 | 1.8 | 1.6 | 1.6 |
†
Values in parentheses are for the outmost shell
‡
Values in parentheses are number of Atoms
Rcryst = Σ||Fobs| − |Fcalc||/Σ|Fobs|
Rfree is the same as R, but for a 5 % of all reflections that were never used in crystallographic refinement.