Table 3. Data collection and refinement statistics of CLK/ligand complexes.
| Complex | CLK1-8g | CLK1-16 | CLK3-8a |
|---|---|---|---|
| accession code | 6FT8 | 6FT9 | 6FT7 |
| Data Collection | |||
| Beamline | Diamond, I04 | Diamond, I03 | Diamond, I02 |
| Wavelength (Å) | 0.97949 | 0.97624 | 0.97950 |
| Resolutiona (Å) | 23.65–1.45 (1.53–1.45) |
29.11–1.87 (1.97–1.87) |
59.94–2.02 (2.13–2.02) |
| Spacegroup | C2 | P21 | P21 |
| Cell dimensions | a = 91.6, b = 64.2, c = 88.4 Å | a = 56.4, b = 116.3, c = 91.3 Å | a = 61.8, b = 116.8, c = 69.9 Å |
| α = γ = 90.0˚, β = 127.7˚ | α = γ = 90.0˚, β = 99.0˚ | α = γ = 90.0˚, β = 92.8˚ | |
| No. unique reflectionsa | 71,117 (10,186) | 95,883 (13,962) | 62,659 (9,103) |
| Completenessa (%) | 99.1 (97.5) | 100.0 (100.0) | 96.7 (96.0) |
| I/σIa | 9.9 (2.2) | 9.9 (2.0) | 8.0 (2.1) |
| Rmergea (%) | 0.044 (0.381) | 0.083 (0.738) | 0.091 (0.668) |
| Redundancya | 3.0 (2.9) | 5.2 (5.0) | 3.7 (3.6) |
| Refinement | |||
| No. atoms in refinement (P/L/O)b | 2,814/40/484 | 8,297/120/602 | 5,896/38/547 |
| B factor (P/L/O)b (Å2) | 25/18/38 | 42/29/46 | 43/39/45 |
| Rfact (%) | 16.4 | 16.6 | 19.2 |
| Rfree (%) | 19.5 | 20.2 | 23.5 |
| rms deviation bondc (Å) | 0.016 | 0.016 | 0.015 |
| rms deviation anglec (°) | 1.7 | 1.6 | 1.6 |
| Molprobity Ramachandran | |||
| Favour (%) | 97.92 | 97.91 | 96.05 |
| Outlier (%) | 0 | 0 | 0 |
| Crystallization conditions | 20% PEG3350, 0.1 M sodium malonate | 20% 1,2-propanediol, 10% glycerol, 0.1 M sodium/potassium phosphate | 21% PEG3350, 0.2 M sodium iodide, 0.1 M bis-tris-propane pH 7.0, 10% ethylene glycol |
a Values in brackets show the statistics for the highest resolution shells.
b P/L/O indicate protein, ligand molecules presented in the active sites, and other (water and solvent molecules), respectively.
c rms indicates root-mean-square.