Table 1: Crystallographic data statistics.


PDB accession code 6D3E

Space group C 1 2 1
Cell dimensions
       a, b, c (Å) 93.04, 62.51, 118.65
       α, β, γ ( ) 90, 102.32, 90
X-ray source Australian Synchrotron MX1
Wavelength (Å) 0.9537
Resolution range (Å) 58.0-2.40 (2.49-2.40)
R merge (%) a 0.12 (1.18)
R pim (%) 0.075 (0.794)
Observations 155718 (13591)
Unique reflections 26013 (2563)
Mean (I)/σ(I) 11.8 (1.8)
Completeness 98.3 (93.0)
Multiplicity 6.0 (5.3)
CC(1/2) 0.998 (0.601)
Structure refinement
      Resolution range (Å) 39.5-2.4
      R work b 0.206 (0.283)
      R free c 0.264 (0.316)
Total number of
      Non-hydrogen atoms 4420
      Protein atoms 4210
      Ligand atoms 32
      Water molecules 178
RMSD
      Bond length (Å) 0.002
      Bond angle (deg) 0.42
B-factors (Å 2)
      Overall 63.7
      Average protein atoms 63.5
      Average ligand atoms 105.5
      Average solvent 59.4
Ramachandran statistics
      Most favoured regions (%) 96.71
      Allowed regions (%) 3.10
      Disallowed regions (%) 0.19

Values in parentheses correspond to the last shell.
a R merge = Σ |I −< I >| / Σ I.
b R work = Σ |F o − F c | / Σ |F o | for all data excluding data used to calculate R free .
c R free = Σ |F o − F c | / Σ |F o |, for all data.