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. 2021 May 25;11(31):18938–18944. doi: 10.1039/d1ra01173a

Data collection and refinement statistics for X-ray structuresa.

Parameters Tubulin/ELR510444 Tubulin/parbendazole
PDB ID 7DBD 7DBC
Data collection
Space group P212121 P212121
Cell dimension
a, b, c (Å) 104.6 105.4
158.3 158.3
182.3 180.8
α, β, γ (°) 90 90
90 90
90 90
Resolution (Å) 49.87–3.1 (3.2–3.1) 19.91–2.4 (2.49–2.4)
R merge 0.303 (1.0) 0.104 (0.772)
I/sigma 8.7 (1.8) 10.3 (2.2)
Completeness (%) 100 (100) 99.8 (100)
Redundancy 12.8 (12.5) 6.8 (6.7)
Refinement
No. of unique 54 906 118 342
Reflections Rwork/Rfree (%) 19.10/24.40 19.79/23.37
No. of atoms 17 563 17 950
Protein 17 332 17 327
Ligand 231 192
Water 431
B-Factors (Å)
Protein 62.90 56.56
Ligand 63.42 54.64
Water 49.23
RMS bond length (Å) 0.01 0.01
RMS bond angle (°) 1.30 1.06
Ramachandran plot statistics
Most favorable (%) 94.41 96.95
Allowed (%) 5.59 3.05
Outliers (%) 0 0
a

Data for the highest resolution shell are shown in parentheses.