Table 2

Summary of data collection and refinement statistics

Data collection
 Space groupP3221
 Unit cell parameters (Å,°)a  =  b  =  51.49,  c  =  168.29  a  =  β  =  90,  γ  =  120
 Solvent content (%)∼︀ 53
 Resolution range (Å)21.4  –  2.0
 Total no. of reflections131542
 No. of unique reflections17663
 Redundancy7.4
 Completeness (%)98.9  (95.3)
 I/ς(I)9.2  (2.2)
 R-merge (%)11.3  (48.3)
Refined model
 R-factor (%)17.4
 R-free (%)19.8
 Number of non-H atoms in:
  Protein molecule1685
  Water85
  SAM27
  BIA 3-33531
  Mg2+ 1
 Average B-factor (Å2)
  Main-chain atoms22.1
  Side-chain atoms24.8
  Water molecules33.3
  SAM17.2
  BIA 3–33539.7
  Mg2+ ion17.6

Values in parentheses refer to the outer resolution shell: 2.09 −2.02 Å.