Table 1.
X-ray Diffraction Data and Refinement Statistics
| D124V P212121 3H2P |
H80R P212121 3H2R |
H80R P21 3H2Q |
D124V P212121 | H80R P212121 | |||
|---|---|---|---|---|---|---|---|
| A | B | C | Copper edge | Zinc edge | Copper edge | Zinc edge | |
| Data collection | |||||||
| Cell Dimensions | |||||||
| a, b, c (Å) | 39.92, 57.97, 105.02 | 40.25, 58.43, 104.83 | 35.24, 136.80, 56.36 | ||||
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 104.58, 90 | ||||
| Resolution (Å) | 50.0-1.55 (1.61-1.55)* | 50.0-1.65 (1.71-1.65) | 30.0-1.85 (1.92-1.85) | 1.80 (1.86-1.80) | 1.80 (1.86-1.80) | 1.65 (1.71-1.65) | 1.65 (1.71-1.65) |
| λ (Å) | 1.0000 | 1.2820 | 1.5418 | 1.3781 | 1.2826 | 1.3786 | 1.2820 |
| Rsym (on I) (%) | 6.7 (56.6) | 6.4 (38.5) | 9.0 (53.1) | 9.0 (52.5) | 9.0 (48.6) | 6.3 (41.4) | 6.4 (38.5) |
| I/ σI | 18.7 (2.3) | 23.2 (5.5) | 21.1 (3.4) | 17.5 (6.2) | 17.1 (6.7) | 23.1(3.2) | 23.2 (5.5) |
| Completeness (%) | 99.1 (96.0) | 99.9 (99.5) | 94.5 (95.3) | 99.8 (100) | 99.9 (99.9) | 99.2 (93.7) | 99.9 (99.5) |
| Redundancy | 5.9 (5.1) | 7.2 (6.3) | 6.8 (6.5) | 6.7 (6.0) | 6.6 (6.1) | 6.7 (3.5) | 7.2 (6.3) |
| Refinement | |||||||
| Resolution (Å) | 50.0-1.55 | 50.0-1.65 | 30.0-1.85 | ||||
| No. reflections | 35,624 | 56,897 | 41,462 | ||||
| Rwork/ Rfree (%) | 15.28/19.96 | 14.33/18.42 | 18.24/22.33 | ||||
| Number of dimers/ | 1 | 1 | 2 | ||||
| Number of atoms | |||||||
| Protein | 1856 | 1804 | 3772 | ||||
| Metal ions | 3 (Zn) | 2 (Zn) | 4 (Zn) | ||||
| Water | 259 | 188 | 370 | ||||
| Ligands | 14 (Malonate) | 10 (Sulfate) | 25 (Sulfate) | ||||
| R.m.s deviations | |||||||
| Bond lengths (Å) | 0.004 | 0.004 | 0.006 | ||||
| Bond angles (°) | 0.900 | 0.850 | 1.033 | ||||
*
Values in parentheses represent the highest resolution bin.