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. 2018 Aug 24;8(3):81. doi: 10.3390/biom8030081
Data Collection QTRT1 QTRT1·Queuine
PDB-ID 6H42 6H45
X-ray source Synchrotron (PETRA III, P14) Synchrotron (PETRA III, P14)
Detector Dectris Eiger Dectris Eiger
Wavelength (Å) 0.97626 0.97626
Space group C2 C2
Cell dimensions
a, b, c (Å) 127.70, 157.82, 47.77 127.50, 158.86, 47.62
α, β, γ (°) 90.00, 108.46, 90.00 90.00, 108.20, 90.00
Resolution (Å) 48.25–2.45 (2.55–2.45) 48.16–2.40 (2.50–2.40)
Rmeas (%) 10.6 (111.2) 5.8 (59.0)
I/σ(I) 10.3 (1.7) 17.3 (2.3)
CC1/2 99.6 (59.9) 99.9 (84.7)
Completeness (%) 99.4 (99.5) 93.1 (67.6)
Redundancy 4.5 (4.5) 3.3 (2.7)
Refinement
Resolution (Å) 48.25–2.45 48.16–2.40
No. of reflections 32849 32702
Rwork (%) 20.24 20.13
Rfree (%) 23.95 23.96
No. of atoms
Protein 6033 6010
Water 99 103
Ligand - 40
Ions 15 13
B-factors (Å2)
Protein 67.3 58.0
Ligand - 73.7
Water and other small molecules 61.7 71.7
r.m.s. deviations
Bond lengths (Å) 0.0037 0.0074
Bond angles (°) 0.643 0.814
MolProbity analysis
Ramachandran favored (%) 96.5 96.6
Ramachandran outliers (%) 0.0 0.0
Rotamer outliers (%) 1.37 1.99
Clash score 4.96 5.35