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Table 1 X-ray data and refinement statistics

From: A comparison of the ability of rilpivirine (TMC278) and selected analogues to inhibit clinically relevant HIV-1 reverse transcriptase mutants

  HIV-1 WT RT/16 K103N/Y181C mutant HIV-1 RT/21
Protein Data Bank (PDB) accession code 4I2P 4I2Q
Space group C2 C2
Cell constants (a, b, c in Å; β in º) 162.65, 72.99, 109.50; 100.59 162.60, 72.95, 108.54; 100.70
Resolution range (Å) 50.00 – 2.30 50.00 – 2.70
Completeness (%) 98.8 99.2
Rmerge 0.085 0.084
Average I/σI 15.0 16.5
Sigma cut-off (I) |I| < −3.0σ |I| < −3.0σ
Refinement Statistics
Total no. of atoms (solvent atoms) 8,258 (309) 8,094 (146)
Resolution (Å) 2.30 2.70
No. of reflections 55,924 34,219
Rwork 0.212 0.215
Rfree 0.260 0.286
Ramachandran statistics (% of residues in favored/disallowed regions) 99.48/0.52 99.90/0.10
RMSD bond length (Å) 0.009 0.009
RMSD bond angles (º) 1.120 1.258