Table 2.
Data Collection and Refinement Statistics for Co-crystal Structures of RJF 00670 bound to the quadruple mutant P. falciparum TS-DHFR, and RJF 01302 bound to the WT P. falciparum TS-DHFR. Numbers in parentheses are for the highest resolution bin. Asterisk indicates number of residues in favored, allowed and disallowed regions by Ramachandran plot.
| RJF 00670 co-crystallized with quadruple mutant TS- DHFR |
RJF 01302 co-crystallized with WT TS-DHFR |
|
|---|---|---|
| Space group | P212121 | P212121 |
| Unit cell parameter (Å) | 56.516 155.404 165.183 90 90 90 |
57.377 156.015 164.567 90 90 90 |
| Resolution (Å) | 50-2.56 (2.65-2.56) | 30-2.70 (2.80-2.70) |
| No. observed / unique reflections |
189,861 (45,686) | 205,888 (41,531) |
| Completeness | 98.0% (95.0%) | 99.8% (99.9%) |
| I/sigma I | 19.86 (6.36) | 17.18 (4.41) |
| Rmerge | 6.6% (26.5%) | 8.0% (29.9%) |
| No. of molecules or asymmetric units |
2 | 2 |
| Refinement resolution (Å) |
30-2.56 | 30-2.70 |
| Rfac / Rfree | 0.198 / 0.239 | 0.205 / 0.256 |
| Reflection used in refinement |
45,613 (95.4%) | 41385 (99.7%) |
| Working set | 43,291 (90.5 % ) | 39,304 (94.7 % ) |
| Test set | 2,322 (4.9 % ) | 2,081 (5.0 % ) |
| Number of glycines | 48 | 48 |
| Most favoured regions* | 843 | 836 |
| Additional allowed regions* |
147 |
150 |
| Generously allowed regions* |
10 |
14 |
| Disallowed regions* | 0 | 0 |
| Average B factors of Enzyme (Ǻ2) |
45.96 |
44.32 |
| Average B factors of RJF, chains A and B (Ǻ2) |
50.1 and 89.2 |
79.0 and 89.2 |
| Average B factors of NADPH, chains A and B (Ǻ2) |
48.8 and 89.6 |
34.3 and 75.9 |