Table 1.
Crystallographic statistics.
| Data Collection (a) | ||
|---|---|---|
| Data set | Apo-Native | Mutant Ligand complex |
| Beamline | I02 | I04 |
| Wavelength (Å) | 0.9795 | 0.9795 |
| PDB code | 6T5S | 6T6C |
| Space group | P212121 | P212121 |
| Cell parameters (Å) | a = 36.97 b = 54.90 c = 65.32 |
a = 37.05 b = 55.01 c = 65.83 |
| Resolution range (Å) | 42.02-1.5 (1.53–1.50) | 42.21-1.25 (1.27–1.25) |
| Number of reflections | 109904 | 304278 |
| Unique reflections | 21950 | 38043 |
| Monomers in asymmetric unit | 1 | 1 |
| Completeness (%) | 99.8 (97.1) | 99.9 (99.1) |
| <I/σ(I)> | 12.3 (1.9) | 13.4 (2.8) |
| CC1/2 (b) | 0.998 (0.646) | 0.998 (0.535) |
| Multiplicity | 5.0 (3.2) | 8.0 (4.5) |
| Rmeas (c) | 0.082 (0.637) | 0.111 (1.013) |
| Refinement statistics | ||
| Fraction of free reflections | 0.050 | 0.050 |
| Final Rcryst | 0.116 | 0.108 |
| Final Rfree | 0.166 | 0.134 |
| R.m.s. deviations from ideal geometry (target values are given in parentheses) | ||
| Bond distances (Å) | 0.015(0.013) | 0.018(0.013) |
| Bond angles (°) | 1.74 (1.64) | 2.19 (1.71) |
| Average main chain B values (Å2) | 12.5 | 9.1 |
| Average side chain B values (Å2) | 16.1 | 13.3 |
| Average B values for Ligand (Å2) | - | 25.5 |
| Molprobity score | 1.85 | 1.94 |
| Ramachandran favoured (%) (d) | 95.16 | 96.03 |
| Ramachandran outliers (%) (d) | 0.0 | 0.0 |
| Clash score | 6.34 | 7.77 |
(a) values in parentheses correspond to the highest resolution shell. (b) CC1/2 values for Imean are calculated by splitting the data randomly in half. (c) Rmeas is defined as Σ √(N/N-1)|I - <I>|/Σ I, where I is the intensity of the reflection. (d) Ramachandran plot analysis was carried out by MOLPROBITY [21].