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. 2009 Jan 21;96(2):646–654. doi: 10.1016/j.bpj.2008.09.019

Table 1.

Data collection and refinement statistics

Data collection
Space group P21
Unit cell dimensions 54.5
a (Å) 80.6
b (Å) 77.6
c (Å) 102.6
β (°)
Number of molecules in the unit cell 2
Vm3/Da) 2.5
Solvent content (%) 52
Resolution range (Å) 24.5–2.3
Total number of measured reflections 154,457
Number of unique reflections 27,641
Completeness of data (%) 99.3 (99.4)
Refinement
Rsym (%) 10.0 (46.3)
I/σ(I) 9.1 (2.2)
Rcryst (%) 18.4
Rfree (%) (reflections used, 1477) 22.1
Coordinate error from Luzzati plot 0.2
Coordinate error from Sigmaa 0.2
Protein atoms 4774
Calcium ion 1
Hypothiocynate (1) atoms 4
Thiocyanate (1) atoms 3
NAG residues (8) (N-linked) 112
MAN residues (2) (N-linked) 22
Water oxygen atoms 413
Rmsd in bond lengths (Å) 0.009
Rmsd in bond angles (°) 1.7
Rmsd in torsion angles (°) 18.8
Average B-factor (Å2)
 Overall 28.3
 Main chain 26.3
 Side chain 27.3
 Solvent 38.1
 Wilson 27.1
Residues in most favored regions (%) 89.4
Residues in additionally allowed regions (%) 10.2
Residues in generously allowed regions (%) 0.4
Protein Data Bank code 3BXI

Values in parentheses correspond to values in highest resolution shell. Rmsd, root mean-square deviation.