Table 2. Crystallographic data for HT-AC structures.
Values in parentheses are for the highest resolution shell.
| HT-AC 1 | HT-AC 2 | HT-AC 3 | HT-AC 4 | |
|---|---|---|---|---|
| Data collection | ||||
| a, b, c (Å) | 48.12, 59.02, 84.56 | 48.11, 58.91, 84.09 | 48.20, 58.63, 84.77 | 45.64, 44.47, 63.75 |
| α, β, γ (°) | 90, 90, 90 | 90, 90, 90 | 90, 90, 90 | 90, 106.7, 90 |
| Space group | P212121 | P212121 | P212121 | P21 |
| Resolution (Å) | 25.43–1.23 (1.25–1.23) | 25.31–1.25 (1.27–1.25) | 25.45–1.18 (1.20–1.18) | 25.17–1.70 (1.73–1.70) |
| Wavelength (Å) | 1.5418 | 1.5418 | 1.5418 | 1.5418 |
| Temperature (K) | 100 | 100 | 100 | 100 |
| Observed reflections | 1243052 | 1370475 | 1077965 | 370664 |
| Unique reflections | 70668 | 66898 | 79723 | 26884 |
| 〈I/σ(I)〉 | 24.0 (1.6) | 26.1 (1.6) | 18.8 (1.7) | 28.3 (1.6) |
| Completeness (%) | 100 (100) | 100 (100) | 100 (100) | 100 (100) |
| Multiplicity | 17.6 (9.0) | 20.5 (8.1) | 13.5 (8.7) | 13.8 (7.6) |
| Rmerge† (%) | 8.7 (163.9) | 8.6 (143.3) | 9.4 (136.4) | 5.3 (156.6) |
| Rmeas‡ (%) | 8.9 (173.8) | 8.8 (152.8) | 8.7 (145.0) | 5.5 (168.0) |
| Rp.i.m.‡ (%) | 2.0 (57.2) | 1.9 (50.6) | 2.6 (48.7) | 1.4 (60.2) |
| CC1/2§ | 1.000 (0.735) | 1.000 (0.620) | 0.999 (0.646) | 1.000 (0.767) |
| Refinement | ||||
| Resolution (Å) | 25.43–1.23 | 25.31–1.25 | 25.45–1.18 | 20.89–1.70 |
| Reflections (working/test) | 66679/3608 | 63481/3327 | 75643/3984 | 25391/1299 |
| R factor/Rfree¶ (%) | 13.3/16.4 | 13.2/16.4 | 12.7/15.2 | 18.9/24.0 |
| No. of atoms (protein/ligand/water) | 1954/17/514 | 1956/30/476 | 1988/32/462 | 1873/12/198 |
| Model quality | ||||
| R.m.s. deviations | ||||
| Bond lengths (Å) | 0.008 | 0.008 | 0.007 | 0.009 |
| Bond angles (°) | 1.001 | 1.039 | 1.015 | 1.019 |
| Mean B factor (Å2) | ||||
| All atoms | 13.6 | 14.2 | 13.5 | 35.8 |
| Protein | 9.8 | 10.1 | 9.6 | 35.8 |
| Ligand | 45.3 | 38.1 | 35.9 | 43.2 |
| Water | 27.0 | 28.6 | 27.3 | 35.3 |
| Coordinate error (maximum likelihood) (Å) | 0.13 | 0.11 | 0.10 | 0.25 |
| Ramachandran plot | ||||
| Most favored (%) | 98.3 | 98.3 | 98.3 | 97.5 |
| Additionally allowed (%) | 1.7 | 1.7 | 1.7 | 2.5 |
†
Rmerge = 
, where Ii(hkl) is the intensity measured for the ith reflection and 〈I(hkl)〉 is the average intensity of all reflections with indices hkl.
‡
Rmeas is the redundancy-independent (multiplicity-weighted) Rmerge (Evans, 2006 ▸, 2011 ▸). Rp.i.m. is the precision-indicating (multiplicity-weighted) Rmerge (Diederichs & Karplus, 1997 ▸; Weiss, 2001 ▸).
§
R factor = 
; Rfree is calculated in an identical manner using 5% of randomly selected reflections that were not included in the refinement.