Table 3 Data collection and refinement statistics

Values in parentheses refer to the highest resolution shell. Rmerge=(ΣhklΣi|Ii(hkl)−<I(hkl)>|)/ΣhklΣi<Ii(hkl)>, where Ii(hkl) is the intensity of the ith measurement of reflection (hkl) and <I(hkl)> is its mean intensity. Rpim=(Σhkl[1/(Nhkl−1)]1/2Σi|Ii(hkl) −<I(hkl)>|)/ΣhklΣi<Ii(hkl)>, where Ii(hkl) is the intensity of the ith measurement of reflection (hkl), <I(hkl)> is its mean intensity and N is the number of measurements. I is the integrated intensity and σ(I) is its estimated S.D. Rwork=(Σhkl|FoFc|)/ΣhklFo, where Fo and Fc are the observed and calculated structure factors. Rfree is calculated as for Rwork, but from a randomly selected subset of the data (5%), which were excluded from the refinement process.

L. mexicana SCP2-thiolaseT. brucei brucei SCP2-thiolase
DatasetWild-typeC123A plus CoAC123AC123SWild-typeC337A
Unit cell data
 Space groupP65P21P65P65P31P31
 Cell parameters
  a, b, c (Å)122.3, 122.3, 133.179.3, 89.8, 126.2123.3, 123.3, 132.9122.3, 122.3, 133.159.1, 59.1, 377.660.1, 60.1, 375.5
  β (°)105.8
 Vm3/Da)3.12.33.13.12.12.1
 Number of subunits/asymmetric unit242244
Data collection
 BeamlineBL14.1 (HZB)Home sourceHome sourceHome sourceID23-2 (ESRF)Home source
 Wavelength (Å)0.97601.54181.54181.54180.87261.5418
 Temperature (K)100100100100100100
 Resolution range (Å)31.74–1.85 (1.95–1.85)72.23–2.45 (2.55–2.45)61.63–1.90 (2.00–1.90)61.12–1.90 (1.99–1.90)50.75–2.45 (2.58–2.45)41.72–2.90 (3.00–2.90)
 Total number of observed reflections1030164 (141496)389143 (21781)1388599 (138945)1168033 (131572)113692 (15148)217838 (11696)
 Number of unique reflections95952 (13927)62765 (7026)89877 (12806)87756 (11451)49740 (7224)33721 (3332)
Rmerge (%)12.0 (93.0)14.5 (34.5)20.4 (62.6)17.4 (63.9)8.1 (30.6)19.5 (45.2)
Rpim (%)4.0 (30.0)6.1 (21.4)5.1 (19.5)4.9 (19.3)5.9 (24.9)7.6 (28.5)
 Twinning operator/fraction*−h, −k, l/0.50−h, −k, −l/0.50
 Mean I/σ(I)11.9 (2.3)10.2 (2.6)14.6 (4.1)9.4 (2.1)6.5 (2.0)9.9 (1.7)
 Completeness (%)100 (100)99.8 (99.2)99.8 (100)99.0 (100)91.5 (90.7)99.9 (100)
 Multiplicity10.7 (10.2)6.2 (3.1)15.5 (10.9)13.3 (11.5)2.3 (2.1)6.5 (3.5)
 Wilson B-factor (Å2)21.920.712.311.943.663.9
Refinement
Rwork (%)16.220.922.518.922.426.7
Rfree (%)19.625.425.922.224.229.6
 Number of atoms722013437715872431234912319
  Protein atoms656212920647164991229512291
  Ligand atoms01440000
  Solvent atoms6583736877445428
Model quality
 RMSD from ideal value
  Bond length (Å)0.0170.0130.0180.0150.0090.005
  Bond angle (°)1.81.61.81.61.31.1
 Average B-factor (Å2)
  Protein atoms26.019.019.620.964.769.1
  Ligand atoms78.4/15.8/-/58.9
  Water molecules35.115.228.730.946.222.0
 Ramachandran plot
  Most favoured regions (%)89.891.890.189.881.173.1
  Additional allowed regions (%)9.37.59.19.417.525.4
  Generously allowed regions (%)0.50.30.30.51.30.9
  Disallowed regions (%)§0.30.30.50.30.10.6
PDB code entry3ZBG3ZBN3ZBK3ZBL4BI94BIA
  • * As estimated by XTRIAGE from PHENIX.

  • CoA is only observed in chain A, B and D. The CoA molecule in chain B is best defined.

  • Calculated by PROCHECK.

  • § The residues in the outlier regions are part of high B-factor loops.