Table 6.
Data and refinement statistics for AnPRT complexes with inhibitors.
| Data collection | |||
| AnPRT complexed with | 8i | 8j | 8k |
| PDB code | 5BO2 | 5BO3 | 5BNE |
| Space group | C2 | C2 | P21 |
| Cell dimensions | |||
| a, b, c (Å) | 94.5, 78.0, 102.9 | 95.0, 78.1, 102.6 | 77.3, 78.4, 117.2 |
| β (deg) | 111.0 | 111.1 | 90.7 |
| Unique reflectionsa | 47170 (3415) | 68993 (3669) | 75079 (4387) |
| Resolution range (Å)a | 47-2.00 (2.05-2.00) | 48-1.75 (1.78-1.75) | 47-2.15 (2.19-2.15) |
| Rmergea | 0.121 (0.856) | 0.121 (1.762) | 0.111 (0.711) |
| Rp.i.m.a | 0.076 (0.564) | 0.046 (0.688) | 0.073 (0.477) |
| Mean I/σ(I)a | 8.5 (1.5) | 13.3 (1.2) | 6.9 (1.5) |
| CC1/2a | 0.993 (0.564) | 0.998 (0.465) | 0.993 (0.502) |
| Completeness (%)a | 99.8 (97.7) | 97.8 (93.7) | 98.4 (77.3) |
| Redundancya | 3.4 (3.3) | 7.8 (7.4) | 3.0 (2.9) |
| Wilson B factor | 15.1 | 16.3 | 21.4 |
| Refinement | |||
| Atoms, B factor (Å2)b | |||
| Protein | 4788, 25.8 | 4746, 24.6 | 9280, 29.0 |
| Solvent | 352, 29.7 | 402, 29.2 | 353, 29.5 |
| Ligands | 79, 33.2 | 66, 26.6 | 107, 30.6 |
| Rwork/Rfree (%/%)a,c | 0.192/0.232 | 0.206/0.240 | 0.207/0.235 |
| (0.276/0.324) | (0.319/0.336) | (0.284/0.332) | |
| Ramachandran outliers (%) | 0.31 | 0.16 | 0.31 |
| R.m.s.d. of | |||
| Bond lengths (Å)d | 0.003 | 0.005 | 0.003 |
| Bond angles (°)d | 0.774 | 0.899 | 0.745 |
a
Outer resolution shell is shown in parentheses.
b
The average atomic temperature factor.
c
Rwork=(|Fobs| - |Fcalc|)/|Fobs| and Rfree=∑T (|Fobs| - |Fcalc|)/∑T |Fobs|, where T is a test dataset of 5% of the total reflections randomly chosen and set aside before refinement.
d
RMSD from ideal geometry values from Engh and Huber,[15].