Table S3.

Crystallographic statistics

PDB ID5G0S5G0T5G0U5G0V5G0W
Compound1a2a4a6a8a
Space groupP1211P1211P1211P1211P1211
Cell constants: a, b, c, Å b65.3, 112.6, 68.1, 98.265.2, 112.1, 67.8, 98.465.5, 114.1, 68.5, 97.665.2, 111.7, 67.8, 98.365.4, 112.7, 68.0, 97.7
Resolution range, Å57.9–1.74 (2.00–1.74)67.1–1.54 (1.68–1.54)67.9–1.73 (2.00–1.73)57.5–1.79 (2.07–1.79)57.8–1.79 (2.07–1.79)
Rmerge*0.053 (0.375)0.072 (0.560)0.061 (0.485)0.056 (0.338)0.077 (0.453)
Total observations338,423 (118,407)488,016 (116,316)348,798 (121,092)308,853 (112,305)318,898 (113,999)
Reflections, unique97,477 (34,069)128,781 (30,560)97,637 (33,822)88,619 (31264)90,585 (31,791)
I/SigI15.4 (3.5)12.0 (2.6)13.9 (2.4)13.3 (3.4)11.5 (3.2)
CC1/20.99 (0.92)0.99 (0.78)0.99 (0.89)0.99 (0.90)0.98 (0.85)
Completeness, %98.4 (98.4)90.2 (89.8)94.4 (93.6)98.0 (99.0)98.6 (99.1)
Multiplicity3.5 (3.5)3.8 (3.8)3.6 (3.6)3.5 (3.6)3.5 (3.6)
Rvalue overall, %16.31618.215.916.5
Rvalue free§, %)18.618.219.718.819.5
Nonhydrogen protein atoms7,6237,4737,6607,5017,643
Nonhydrogen ligand atoms84156783286
Solvent molecules9101072897836974
Rmsd from ideal values
 Bond lengths, Å0.010.010.010.010.01
 Bond angles, degrees1.01.01.01.01.0
Average B values, Å2
 Protein main chain atoms26.317.930.124.425.3
 Protein all atoms27.819.332.026.226.8
 Ligand44.434.530.935.141.5
 Solvent40.334.839.840.039.1
Φ, Ψ angle distribution for residues
 In most favored regions,%9191.291.891.292.2
 In additional allowed regions, %7.77.577.66.5
 In generously regions, %000.10.20
 In disallowed regions, %1.31.31.10.91.3
  • * Rmerge = Σhkl [(Σi |Ii - ‹I›|)/ Σi Ii].

  • I/sigI avg is the mean I/sig for the unique reflections in the output file.

  • Rvalue = Σhkl ||Fobs| - |Fcalc||/Σhkl |Fobs|.

  • § Rfree is the cross-validation R factor computed for the test set of 5% of unique reflections.

  • Ramachandran statistics as defined by PROCHECK.