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. Author manuscript; available in PMC: 2010 Aug 18.
Published in final edited form as: Biochemistry. 2009 Aug 18;48(32):7698–7704. doi: 10.1021/bi900895b

TABLE 2.

Model and refinement statistics.

GIMFheilx Structure GSH Complex Apo
PDB code 3I6A 3I69
Resolution Limit (Ǻ) 1.98 2.38
R valuea 0.206 0.228
Rfreeb 0.244 0.289
r.m.s.d. bonds (Ǻ) 0.016 0.010
r.m.s.d. angles (°) 1.47 1.16
No. Atoms:
Protein 14269 14264
Solvent 553 239
Other 160 40
Average B values (Ǻ2):
Protein 37.7 57.6
Solvent 35.4 43.7
Ligand 44.0 75.7
Model A,C,D,E,G,H:2-220, B:2-222, F:4-220, 8GSH A,C,D,E,G,H:2-220, B:2-222, F:4-219, 2GSH (B, D)
a

R = Σ‖Fo| - |Fc‖ / Σ|Fo|

b

Rfree is R over the 5% of the data not included in model refinement.