Table 2 Data collection and Refinement Statistic of the Crystal Structure.

From: New Insights into PI3K Inhibitor Design using X-ray Structures of PI3Kα Complexed with a Potent Lead Compound

PDB ID code

PI3K/YXY-4F, 5XGH

(A) Data Collection

Resolution (Å)*

50–3.00 (3.11–3.00)

γ (°)

90.00

Space group

P212121

Total reflections

196862

Cell dimensions

 

Unique reflections

30157

a (Å)

70.360

Completeness (%)*

100.0 (100.0)

b (Å)

136.312

Multiplicity*

6.5 (6.2)

c (Å)

149.408

Average I/σ(I)*

11.5 (2.0)

α (°)

90.00

Rmerge (%)*

14.4 (82.4)

β (°)

90.00

  

(B) Refinement

Rwork (%)

23.1

Average B Value (Ų)

88.752

Rfree (%)

28.0

Protein Mean B Value (Ų)

88.886

RMSD in Bond Lengths (Å)

0.007

Ligand Mean B Value (Ų)

67.189

RMSD in Bond Angles (°)

0.959

Water Mean B Value (Ų)

48.606

Number of Atoms

 

Ramachandran Statistics

 

Total

10540

Most favored regions

91.4%

Protein

10480

Additional allowed regions

8.6%

Ligand

31

Generously allowed regions

0.0%

Water

18

Disallowed regions

0.0%

B factor Statistics

  1. *Values in parentheses are for highest-resolution shell.
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