. 2011 Mar 24;21(7):973–984. doi: 10.1093/glycob/cwr030

Table VI.

X-ray data and refinement statistics

Data collection
Space group	P2₁2₁2
Wavelength (Å)	1.00
Unit cell parameters a, b and c (Å)	115.8, 59.4, 103.2
Resolution (Å)	38.5 to 1.7
Data completeness (%)	99.1 (92.8)^a
Observed reflections	451179
Unique reflections	79179
Multiplicity	5.7
R_sym	6.2 (23.8)^a
<I/σ(I)>	26.3 (2.7)^a
Refinement
Number of protein atoms	4318
Number of water molecules	632
Number of ligand atoms	92
RMSD bond length^b (Å)	0.023
RMSD bond angles^b (°)	1.98
Average temperature (B) factors (Å²)
All atoms	28.9
Main chain	26.3
Side chain and water molecules	31.5
Ligand	53.2
Ramachandran statistics (%)
Core and additionally allowed regions	99.4
Disallowed regions	0.6
Crystallographic R_work	18.5 (24.2)^a
Crystallographic R_free	21.7 (24.4)^a

^aValues in parentheses are for the highest resolution shell (1.76–1.7 Å).

^bRMSDs from restraint targets (Engh and Huber 1991).