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. 2001 Aug 14;98(18):10131–10136. doi: 10.1073/pnas.181203898

Table 1.

Diffraction data and refinement statistics

Beam line measurement Data set 1, ID14-EH2 Data set 2, ID13
Wavelength, Å 0.933 0.964
Resolution, Å 2.1 2.3
Unit cell, Å* 84.8, 128.7, 50.7 85.9, 129.8, 51.2
Mosaicity, ° 1.7 0.5
No. of observations 99,617 43,109
No. of unique reflections 15,962 12,594
Rsym, % (outer shell) 7.2 (42.5) 8.5 (38.4)
I/σ (I) (outer shell) 8.4 (1.8) 7.2 (1.8)
Completeness (outer shell) 96.1 (80.1) 96.7 (96.4)
Wilson B factor, Å2 23.7 19.9
Number of atoms
 Total (protein, retinal, ion, water) 1,682 (1,634, 20, 1, 27) 1670 (1623, 20, 1, 26)
Average B factors, Å2
 Total (protein, retinal, ion, water) 37.3 (37.3, 28.2, 38.1, 40.3) 31.1 (31.1, 20.9, 34.2, 33.2)
Rcryst, %§ (outer shell) 23.7 (27.3) 22.7 (23.2)
Rfree, % (outer shell) 25.6 (29.5) 24.2 (24.7)
rmsd of bond lengths, Å, and angles, ° 0.006, 1.0 0.007, 1.0

Data set 1 was taken on the ID-EH2 beam line; data set 2 was taken on the ID13 beam line. 

*

The space group is C2221

Rsym = ΣjΣh|Ih,j − 〈Ih〉|/ΣjΣh Ih,j

Outer shells were 2.21/2.10 Å and 2.42/2.30 Å for data sets 1 and 2, respectively. 

§

Rcryst = ΣhFobs(h)| − |Fcalc(h)∥/Σh|Fobs(h)|. 

Outer shells for refinement were 2.23/2.10 Å and 2.44/2.30 Å for data sets 1 and 2, respectively. 

Calculated from a set of 5% randomly selected reflections that were excluded from refinement.