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. 2018 Apr 24;(134):57133. doi: 10.3791/57133
Data collection statisticsa thaumatin (Frame 1-20) glucose isomerase (Frame 1-100) thioredoxin (Frame 1-10)
Beamline P14
Wavelength [Å] 0.96863
Space group P41212 I222 P42212
Unit cell parameters: a = b, c [Å] 58.62, 151.48 93.91, 99.60, 103.04 58.45, 151.59
Number of crystals 101 41 34
Total oscillation [°] 10 10 10
Resolution [Å] 30.1.1989 (1.95 – 1.89) 30.1.1975 (1.80 – 1.75) 30.3.2000 (3.20 – 3.00)
Temperature [K] 296 296 296
R p.i.m.b 7.5 (25.5) 8.8 (28.0) 9.1 (33.2)
Measured reflections 1553200 690000 1111196
Unique reflections 21850 48942 44449
Average I/σ(I) 6.07 (1.78) 5.85 (1.66) 4.08 (1.47)
Mn(I) half-set correlation CC(1/2) 96.2 (72.2) 95.8 (68.2) 97.9 (75.3)
Completeness [%] 99.8 (100.0) 100.0 (99.9) 99.9 (100.0)
Redundancy 71.1 14.1 25
Refinement statistics
Resolution range [Å] 1/30/1989 1/30/1975 3/30/2000
R/ Rfree [%] 18.8/23.9 18.1/20.5 18.9/23.1
Protein atoms 1550 3045 1129
Water molecules 51 111 164
Ligand molecules 20 0 0
Rms deviation
   Bond-length [Å] 0.02 0.026 0.01
   Bond angle [°] 2.04 2.22 1.43
B factor [Å2]
   Protein 22.6 20 50
   Water 25.1 27.1 29.7
   Ligand 20.4
Ramachandran plot analysis
Most favored regions [%] 97.67 95.32 96.13
Allowed regions [%] 2.44 4.16 3.64
Generously allowed regions [%] 0.49 0.52 0.23
a: Values in parentheses are for the highest resolution shell.
b: (graphic file with name jove-134-57133-7.jpg), where I (hkl) is the mean intensity of the reflections hkl, Σhkl is the sum over all reflections and Σi is the sum over i measurements of reflection hkl.