. Author manuscript; available in PMC: 2016 Nov 1.

Published in final edited form as: J Mol Graph Model. 2015 Sep 8;62:87–96. doi: 10.1016/j.jmgm.2015.09.006

Table 1.

Crystallographic Data Collection and Refinement Statistics

	PR20_D25N Open	PR20_D25N (2 dimers)
Space group	P4₁	P 12₁1
Unit cell dimensions: (Å)
a b c	45.52 45.52 104.14	54.15 48.57 69.68
	α = β = γ =90	α = γ = 90 β = 99.15
Resolution range (Å)	41.71-1.75	50-1.45
Unique reflections	21;444	59;088
R_merge (%) overall (final shell)	6.5(41.4)	4.9(31.6)
I/σ(I) overall (final shell)	17.9(4.5)	27.3(4.2)
Completeness (%) overall (final shell)	97.3 (98.6)	93.0 (65.2)
Data range for refinement (Å)	41.71-1.75	45.9-1.45
R (%)	19.3	14.0
R_free (%)	23.4	19.2
No. of solvent atoms (total occupancies)	110 (110)	417 (415.5)
RMS deviation from ideality
Bonds (Å)	0.027	0.026
Angle distance (degrees)	2.125	2.039
Average B-factors (Å²)
Main-chain atoms	11.7	14.6
Side-chain atoms	15.7	18.6
Solvent	17.2	30.9