Skip to main content
. 2018 Oct 15;38(5):BSR20180768. doi: 10.1042/BSR20180768

Table 1. Crystallographic data collection and refinement statistics.

SAYabJ
Data collection
Beamline PAL-5C
Wavelength (Å) 0.98
Resolution range1 (Å) 40.00–1.75 (1.78–1.75)
Space group P21
Unit cell parameters (Å) a = 47.12
b = 83.22
c = 89.36
Observations (total/unique) 277503/133402
Completeness (%) 97.4 (95.1)
CC1/2 0.98 (0.92)
Rsym2 5.6 (20.4)
I/sigma 42.6 (6.9)
Refinement
Rwork3 (%) 17.4
Rfree3 (%) 21.2
Protein atoms 5838
Water molecules 499
Average B value (Å2) 25.0
r.m.s.d. bond (Å) 0.006
r.m.s.d. angle (°) 0.801
Ramachandran analysis (%)
Favored region 95.6
Allowed region 4.4
Outliers 0.0
1

Numbers in parentheses indicate the statistics for the last resolution shell.

2

Rsym=(|Ihkl<Ihkl>|/<Ihkl>, where Ihkl = single value of measured intensity of hkl reflection, and <Ihkl> = mean of all measured value intensity of hkl reflection.

3

Rwork=|FobsFcalc|/Fobs, where Fobs = observed structure factor amplitude, and Fcalc = structure factor calculated from model. Rfree is computed in the same manner as Rwork, but from a test set containing 5% of data excluded from the refinement calculation.