Table 1

Summary of data collection and refinement statistics
Wild-type CypB (4FRU) HC CypB (4FRV)
Data collection
Space group C2 C2
a, b, c (Å) 64.9, 44.1, 60.6 64.8, 44.2, 60.1
α, β, γ (°) 90, 95.2, 90 90, 95.5, 90
Resolutiona (Å) 16.4-1.1 (1.16-1.10) 16.3-1.1 (1.16-1.10)
Measured reflectionsa 208,598 (10,718) 206,447 (10,544)
Unique reflectionsa 62,397 (5,316) 61,849 (5,304)
Redundancya 3.3 (2.0) 3.3 (2.0)
Completenessa (%) 90.4 (53.4) 90.2 (53.4)
Matthews coefficient (Å3 Da-1) 2.1 2.1
Solvent fraction (%) 41.8 41.1
I/σIa 9.8 (3.9) 12.4 (4.2)
Wilson plot B-factor (Å2) 4.2 4.4
Rmergea(%) 7.8 (27.2) 5.2 (24.2)
Refinement
R-factor (%) 11.6 11.9
Rfree (%) 13.9 13.8
Protein/solvent atomsb 1472/300 1481/293
Rmsd. of bond lengths (Å) 0.007 0.007
Rmsd. of bond angles (°) 1.30 1.29
Average B valuec2) 10.0 (7.8) 10.2 (7.2)
Ramachandran favored/allowed/outliers (%) 97.8 / 2.2 / 0 97.8 / 2.2 / 0
MolProbity score [22] 0.64 (100th percentile) 0.90 (99th percentile)

aValues in parentheses are for the highest resolution shell.

bExcluding hydrogen atoms.

cValues in parentheses are for macromolecule atoms.

Boudko et al.

Boudko et al. BMC Research Notes 2012 5:626   doi:10.1186/1756-0500-5-626

Open Data