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. Author manuscript; available in PMC: 2023 Nov 5.
Published in final edited form as: Nat Chem. 2023 Sep 18;15(11):1549–1558. doi: 10.1038/s41557-023-01329-4

Extended Data Tab. 5.

Refinement statistics for chitobiose-bound datasets.*

Dataset Chito laser off Light Dark1 Dark2

Chito 20ns Chito 200us Chito 20ns Chito 200us Chito 20ns Chito 200us

PDB ID 8CWB 8CWC 8CWF 8CWD 8CWG 8CWE 8CWH
Resolution Range 30.74–1.51 (1.54–1.51) 30.74–1.48 (1.51–1.48) 30.74–1.50 (1.53–1.50) 30.74–1.48 (1.51–1.48) 30.74–1.50 (1.53–1.50) 30.74–1.48 (1.51–1.48) 30.74–1.50 (1.53–1.50)
Reflections used in refinement 18138 (1754) 19245 (1873) 18499 (1825) 19245 (1873) 18499 (1825) 19245 (1873) 18499 (1825)
Reflections used for R-free 930 (97) 984 (103) 950 (99) 984 (103) 950 (99) 984 (103) 950 (99)
R-work 0.1357 (0.1329) 0.1316 (0.1246) 0.1332 (0.1105) 0.1306 (0.1147) 0.1292 (0.1066) 0.1298 (0.1137) 0.1321 (0.1051)
R-free 0.1679 (0.2134) 0.1683 (0.2273) 0.1660 (0.2130) 0.1633 (0.2039) 0.1663 (0.2210) 0.1632 (0.2090) 0.1679 (0.1996)
No. of non-H atoms 1157 1155 1153 1162 1160 1161 1166
 macromolecules 1030 1030 1030 1030 1030 1030 1030
 ligands 64 64 64 64 64 64 64
 solvent 91 89 87 96 94 95 100
Protein residues 129 129 129 129 129 129 129
RMS (bonds) 0.018 0.016 0.019 0.018 0.018 0.019 0.020
RMS (angles) 1.21 1.19 1.20 1.19 1.17 1.23 1.21
Ramachandran favored (%) 99.21 99.21 99.21 99.21 99.21 99.21 99.21
Ramachandran allowed (%) 0.79 0.79 0.79 0.79 0.79 0.79 0.79
Ramachandran outliers (%) 0.00 0.00 0.00 0.00 0.00 0.00 0.00
Rotamer outliers (%) 0.00 0.00 0.92 0.92 0.92 0.00 0.92
Clashscore 3.87 5.80 5.32 3.87 5.80 3.38 5.80
Average B-factor 19.58 21.08 20.97 19.42 20.67 19.57 20.39
 macromolecules 18.53 19.98 19.87 18.19 19.59 18.30 19.05
 ligands 22.63 26.70 26.06 24.83 24.94 25.34 25.04
 solvent 30.23 31.55 31.91 30.55 30.90 31.21 32.55
*

Statistics for the highest-resolution shell are shown in parentheses.