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. Author manuscript; available in PMC: 2018 Jun 7.
Published in final edited form as: Cryst Growth Des. 2017 May 12;17(6):3502–3511. doi: 10.1021/acs.cgd.7b00458

Table 1.

Crystallographic data collection and structure refinement statistics. Values in parentheses correspond to the highest resolution shell.

BR_20C (5VN7) BR_4C (5VN9)
Data collection
Wavelength (Å) 1.033 1.033
Number of crystals 4 5
Resolution range (Å) 28.52 - 2.70 (2.80 - 2.70) 28.34 - 2.59 (2.69 - 2.59)
Space group R 3 P 21
Unit cell, a b c (Å) α β γ (°) 107.05 107.05 149.86 90 90 120 50.07 109.63 56.56 90 116.3 90
Total reflections 51,454 (4,126) 40,533 (1,396)
Unique reflections 17,181 (1,716) 15,034 (833)
Multiplicity 3.0 (2.4) 2.7 (1.7)
Completeness (%) 97 (96) 90 (49)
Mean I/sigma(I) 7.4 (1.8) 5.3 (1.7)
Wilson B-factor (Å2) 52.8 46.5
R-merge 0.151 (0.645) 0.143 (0.317)
CC1/2 0.988 (0.476) 0.987 (0.76)
Refinement
R-work/ R-free 0.196/0.225 0.223/0.265
Clashscore 4.4 5.5
A B A B
Number of non-hydrogen atoms 1,748 1,740 1,766 1,746
 protein 1,728 1,720 1,735 1,720
 retinal 20 20 20 20
 water 0 0 11 6
Average B-factor 51.8 67.5 39.3 36.4
 protein 51.9 67.5 39.4 36.5
 retinal 42.5 49.5 35.4 33.2
 water 38.1 33.7
RMS bonds (Å) 0.004 0.003
RMS angles (°) 0.64 0.58
A B A B
Ramachandran favored (%) 99.1 97.3 98.6 98.6
Ramachandran allowed (%) 0.9 2.7 1.4 1.4
Ramachandran outliers (%) 0 0 0 0