TABLE 1

Data collection and refinement statistics of TZ205 D151 NA and TZ205 G151 NA crystals

ParameterValue(s)a for parameter for:
TZ205 D151 NA complexed with:TZ205 G151 NA complexed with:
HEPESOseltamivir carboxylateSialic acidHEPESOseltamivir carboxylate3′-SLN6′-SLN
Space groupP4212P4212P4212P21P21P21P21
Unit cell dimensions (Å)a = 110.1, b = 110.1, c = 77.7a = 110.1, b = 110.1, c = 78.3a = 109.9, b = 109.9, c = 79.3a = 80.8, b = 110.2, c = 110.6a = 81.2, b = 110.2, c = 109.8a = 82.4, b = 110.6, c = 109.9a = 80.6, b = 110.3, c = 110.2
Unit cell (β [°])97.598.397.897.4
Resolution (Å)50.0–2.60 (2.69–2.60)50.0–2.30 (2.38–2.30)50.0–2.20 (2.25–2.20)50.0–2.35 (2.43–2.35)50.0–2.20 (2.25–2.20)50.0–2.45 (2.54–2.45)50.0–2.45 (2.49–2.45)
X-ray source (beamline)SSRL 12-2SSRL 12-2SSRL 11-1APS23-ID-BSSRL 12-2APS23-ID-BAPS23-ID-B
No. of unique reflections13,90720,51822,44174,35288,12967,52367,314
Redundancy9.0 (6.6)9.6 (7.0)11.6 (7.5)3.3 (2.3)3.5 (3.1)3.7 (3.5)3.0 (2.9)
Avg I/σ<I>)16.9 (3.4)25.8 (5.8)25.0 (4.3)13.2 (1.9)16.2 (3.7)20.2 (4.9)10.6 (2.7)
Completeness90.3 (64.3)92.9 (70.5)88.5 (88.1)92.1 (63.2)90.1 (67.9)93.9 (63.5)95.9 (92.1)
Rsymb0.128 (0.340)0.110 (0.259)0.092 (0.293)0.118 (0.473)0.074 (0.232)0.085 (0.260)0.114 (0.545)
Monomers (a.u.)c1114444
Vmg3/Da)2.62.62.62.72.72.72.7
No. of reflections used in refinement13,10019,37821,18470,24082,94563,99164,890
No. of refined residues3783783781,5121,5121,5121,512
No. of refined water molecules51155206363599361491
Rcrystd0.2240.2120.2400.2250.2010.1970.201
Rfreee0.2700.2750.2920.2860.2620.2460.261
B values (Å2)
    Protein44.637.632.529.031.727.132.6
    Water molecules42.337.629.225.634.226.433.4
    Ligand molecules65.637.740.343.333.854.546.5
Wilson B values (Å2)44.737.634.040.934.637.436.0
Ramachandran plot (%)f91.7, 0.895.3, 0.394.0, 0.593.4, 0.494.8, 0.395.7, 0.394.4, 0.4
RMSD bond length (Å)0.0140.0120.0100.0110.0110.0120.009
RMSD bond angle (°)1.51.51.41.61.51.41.5
PDB accession no.4GZO4GZP4GZQ4GZS4GZT4GZW4GZX
  • a The values in parentheses are the values for the outer shell.

  • b Rsym = ΣhΣi |Ii (h) − <I(h)>|/ΣhΣi Ii (h), where <I(h)> is the average intensity of i symmetry-related observations of reflections with Bragg index h.

  • c Number of monomers in one crystallographic asymmetric unit (a.u.).

  • d Rcryst = Σhkl |FoFc|/Σhkl |Fo|, where Fo and Fc are the observed and calculated structure factors and hkl is the Bragg index.

  • e Rfree was calculated as described above in footnote d for Rcryst, but on 5% of data excluded before refinement.

  • f The values are percentages of residues in the favored and outlier regions analyzed by MolProbity (2).

  • g Vm, Matthews coefficient.