Table 1 Data collection and refinement statistics
M2PYK/AlaM2PYK/PheM2PYK/TrpM2PYK/Ser
Data collection
 Space groupP 21 21 21P 1 21 1P 1 21 1P 1
 Cell dimensions
  a, b, c (Å)160.72, 199.36, 243.2397.37, 70.34, 168.6496.88, 70.58, 168.5093.35, 108.94, 124.34
  α, β, γ (°)90.00, 90.00, 90.0090.00, 106.06, 90.0090.00, 106.02, 90.0089.72, 71.13, 66.94
 Wavelength (Å)0.97630.917410.917410.97625
 Resolution1 (Å)199.33–3.72 (3.82–3.72)71.88–2.46 (2.524–2.46)72.54–3.20 (3.283–3.20)13.24–2.96 (3.04–2.96)
  Rmerge20.125 (0.832)0.077 (0.605)0.196 (0.845)0.074 (0.544)
  I/σI7.5 (1.8)14.2 (2.5)7.5 (1.4)8.4 (1.8)
 Completeness (%)95.3 (96.3)98.8 (99.6)98.2 (99.4)98.6 (98.0)
 Multiplicity4.2 (4.3)5.8 (5.7)2.9 (3.0)2.7 (2.7)
Refinement
Rwork/Rfree30.2196/0.24880.1966/0.22460.2284/0.26520.2360/0.2516
 No. atoms46 08814 59314 26331 408
  Protein45 96214 18014 13231 296
  Ligand/ion12660104112
  Water0353270
B-factors
  Protein138.263.859.093.4
  Ligand/ion118.068.061.094.0
  Water54.818.0
 R.m.s. deviations
  Bond lengths (Å)0.0090.00850.0130.0076
  Bond angles (°)1.2991.2721.4961.163
 Ramachandran plot (%)
  Favoured    regions95989695
  Allowed regions4234
  Disallowed    regions1011
 ConformationT-stateT-stateT-stateR-state
 PDB code6GG36GG46GG56GG6
  • 1 Values in parentheses are for the highest resolution shell.

  • 2 Rmerge = Σhkl|I−I〉|/ΣhklI.

  • 3 Rwork = Σ|Fobs−Fcalc|/Σ|Fobs|, where Fobs and Fcalc are the observed and the calculated structure factors, respectively. Rfree is calculated using 5% of total reflections randomly chosen and excluded from the refinement.