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. 2020 May 8;21(9):3332. doi: 10.3390/ijms21093332

Table 1.

X-ray data collection and refinement statistics.

Data Collection Glucose Isomerase Embedded in WS Lysozyme Embedded in WS Glucose Isomerase Embedded in Alginate Lysozyme Embedded in Alginate
Energy (eV) 12,659
Expose time 100 ms
Space group I222 P43212 I222 P43212
Cell dimension (Å)
 a 94.49 79.36 94.09 79.45
 b 100.19 79.36 99.88 79.45
 c 103.40 38.63 103.00 38.47
Collected images 81,798 34,484 25,000 4563
Hits images 8361 4231 10,268 3968
Indexed images 7732 3789 9946 1506
Indexed pattern 8281 4383 11,289 2066
Resolution (Å) 72.5-2.00
(2.07-2.00)
80.0-2.00
(2.07-2.00)
72.5-2.00
(2.07-2.00)
80.0-1.90
(1.97-1.90)
Unique reflections 33,248 (3247) 8808 (844) 32,970 (3233) 10,209 (989)
Completeness (%) 100.0 (100.0) 100.0 (100.0) 100.0 (100.0) 100.0 (100.0)
Redundancy 148.5 (101.5) 126.6 (88.4) 241.9 (167.8) 158.1 (112.7)
SNR 4.01 (1.59) 4.04 (1.59) 4.19 (1.28) 3.91 (1.31)
CC 0.9755 (0.5966) 0.9637 (0.6351) 0.9817 (0.4492) 0.9672 (0.4418)
CC* 0.9937 (0.8644) 0.9907 (0.8814) 0.9953 (0.7873) 0.9916 (0.7828)
Rpslit (%) a 17.22 (65.64) 17.06 (66.17) 18.99 (87.37) 17.70 (85.37)
Wilson B factor (Å2) 28.23 32.20 22.48 27.89
Refinement
 Resolution (Å) 70.29-2.00 56.13-2.00 71.70-2.00 56.18-1.90
 Rwork/Rworkb 17.05/21.30 18.41/23.33 19.23/22.58 18.96/23.82
R.m.s. deviations
Bond length (Å) 0.007 0.006 0.007 0.008
Bond angle (°) 0.860 0.838 0.836 0.970
B factors (Å)
 Protein 29.59 38.61 26.29 33.55
 Ligands 38.88 47.50 40.40 41.15
Ramachandran (%)
 Preferred 95.72 95.80 96.22 95.97
 Allowed 3.74 4.20 3.24 4.03
 Outliers 0.53 0 0.54 0

Values for the outer shell are given in parentheses. a Rsplit = (12)·hkl|IhklevenIhklodd|12|IhklevenIhklodd|. b Rwork is defined as Σ||Fobs|-|Fcalc||/Σ|Fobs|, where Fobs and Fcalc are the observed and calculated structure-factor amplitudes, respectively; and Rfree represents the R factor for the test set (10% of the data). CC refers to Pearson’s correlation coefficient, and CC* = 2CC1/21+CC1/2.