. Author manuscript; available in PMC: 2013 Jun 5.

Published in final edited form as: Biochemistry. 2012 May 23;51(22):4397–4405. doi: 10.1021/bi300083p

Table 1.

Data collection and refinement statistics.

Data collection:
Data range (Å)	20.0 - 2.0 (2.07-2.00)
Completeness (%)	99.9 (99.1)
R_sym (%)	4.7 (37.5)
I/σ(I)	20.35 (4.23)
Mosaicity	0.47
Observation (no)	419629
Unique reflections (no)	29410
Space group	C222
a (Å)	105.57
b (Å)	154.23
c (Å)	52.60
Refinement:
Missing residues 102 – 108 in the B monomer
Resolution range (Å)	8.0–2.2
σ cutoff applied	2σ(F)
No. of unique reflections	24601
R_work (90% data) (%)	22.5
R_free (10% data) (%)	28.9
Total no. of non-H atoms	3725
No. of protein atoms	3274
No. other atoms	66
No. of metal atoms	1
No. of water molecules	384
RMS deviations from ideal geometry:
Bond lengths (Å)	0.008
Bond angles (°)	0.944
Torsion angles (°)	13.786
Improper angles (°)	1.544
Average B values (Å²)
All atoms	29.21
All protein atoms	27.05
Main chain atoms	25.31
Side chain atoms	28.87
Water molecules	44.80
Phi-Psi map statistics
Most favored regions	91.2%
Additional allowed regions	8.5%
Disallowed regions	0.3%