Table 1.
Open in new tab

Summary of X-ray data and structure refinement statistics for different crystal structures of MmZC3H12C

N-PIN (Mg2+) (7ndi)PIN-Zf (7ndh)PIN (D271N) (7ndk)PIN-Zf • r(UUAUUAU) (7ndj)
BeamlineBESSY II 14.1BESSY II 14.1BESSY II 14.1BESSY II 14.1
Wavelength (Å)0.918410.918410.918410.91841
Space groupP3121P41212P21P41
Cell dimensions
a, b, c (Å)114.70, 114.70, 257.3180.33, 80.33, 143.2038.75, 61.47, 111.6263.25, 63.25, 114.54
α, β, γ (°)90, 90, 12090, 90, 9090, 90.06, 9090, 90, 90
Resolution (Å)48.8–2.88 (3.05–2.88)44.5–1.94 (2.06–1.94)38.7–2.34 (2.48–2.34)42.4- 1.65 (1.75–1.65)
No of reflections261 252267 37148 975248 907
Unique reflections45 27435 48621 74653 908
Rmeas (%)14.3 (104.1)7.9 (106.0)8.7 (105.3)8.9 (126.9)
<I/σ(I)>13.44 (1.81)20.51 (1.96)10.19 (1.41)11.04 (1.27)
CC1/20.99 (0.72)0.99 (0.69)0.99 (0.63)0.99 (0.75)
Completeness (%)99.6 (98.1)99.9 (99.7)97.0 (96.7)99.5 (99.3)
Multiplicity5.777.532.254.6
Refinement
Rwork/Rfree0.194/0.2170.172/0.2130.229/0.2750.175/0.208
No of atoms
Protein5370271751302902
Nucleic acid000121
Hetero atoms1933235
Solvent atoms20526094376
RMSD
Bond lengths (Å)0.0030.0110.0080.010
Bond angles (°)0.7401.2511.2690.945
Ramachandran statistics
Most favored (%)98.297.991.598.3
Allowed (%)1.72.18.21.7
Outliers (%)0.10.00.30.0
Rotamer outlier (%)0.50.01.60.0
N-PIN (Mg2+) (7ndi)PIN-Zf (7ndh)PIN (D271N) (7ndk)PIN-Zf • r(UUAUUAU) (7ndj)
BeamlineBESSY II 14.1BESSY II 14.1BESSY II 14.1BESSY II 14.1
Wavelength (Å)0.918410.918410.918410.91841
Space groupP3121P41212P21P41
Cell dimensions
a, b, c (Å)114.70, 114.70, 257.3180.33, 80.33, 143.2038.75, 61.47, 111.6263.25, 63.25, 114.54
α, β, γ (°)90, 90, 12090, 90, 9090, 90.06, 9090, 90, 90
Resolution (Å)48.8–2.88 (3.05–2.88)44.5–1.94 (2.06–1.94)38.7–2.34 (2.48–2.34)42.4- 1.65 (1.75–1.65)
No of reflections261 252267 37148 975248 907
Unique reflections45 27435 48621 74653 908
Rmeas (%)14.3 (104.1)7.9 (106.0)8.7 (105.3)8.9 (126.9)
<I/σ(I)>13.44 (1.81)20.51 (1.96)10.19 (1.41)11.04 (1.27)
CC1/20.99 (0.72)0.99 (0.69)0.99 (0.63)0.99 (0.75)
Completeness (%)99.6 (98.1)99.9 (99.7)97.0 (96.7)99.5 (99.3)
Multiplicity5.777.532.254.6
Refinement
Rwork/Rfree0.194/0.2170.172/0.2130.229/0.2750.175/0.208
No of atoms
Protein5370271751302902
Nucleic acid000121
Hetero atoms1933235
Solvent atoms20526094376
RMSD
Bond lengths (Å)0.0030.0110.0080.010
Bond angles (°)0.7401.2511.2690.945
Ramachandran statistics
Most favored (%)98.297.991.598.3
Allowed (%)1.72.18.21.7
Outliers (%)0.10.00.30.0
Rotamer outlier (%)0.50.01.60.0

aValues in parentheses represent the highest resolution shell.

Table 1.
Open in new tab

Summary of X-ray data and structure refinement statistics for different crystal structures of MmZC3H12C

N-PIN (Mg2+) (7ndi)PIN-Zf (7ndh)PIN (D271N) (7ndk)PIN-Zf • r(UUAUUAU) (7ndj)
BeamlineBESSY II 14.1BESSY II 14.1BESSY II 14.1BESSY II 14.1
Wavelength (Å)0.918410.918410.918410.91841
Space groupP3121P41212P21P41
Cell dimensions
a, b, c (Å)114.70, 114.70, 257.3180.33, 80.33, 143.2038.75, 61.47, 111.6263.25, 63.25, 114.54
α, β, γ (°)90, 90, 12090, 90, 9090, 90.06, 9090, 90, 90
Resolution (Å)48.8–2.88 (3.05–2.88)44.5–1.94 (2.06–1.94)38.7–2.34 (2.48–2.34)42.4- 1.65 (1.75–1.65)
No of reflections261 252267 37148 975248 907
Unique reflections45 27435 48621 74653 908
Rmeas (%)14.3 (104.1)7.9 (106.0)8.7 (105.3)8.9 (126.9)
<I/σ(I)>13.44 (1.81)20.51 (1.96)10.19 (1.41)11.04 (1.27)
CC1/20.99 (0.72)0.99 (0.69)0.99 (0.63)0.99 (0.75)
Completeness (%)99.6 (98.1)99.9 (99.7)97.0 (96.7)99.5 (99.3)
Multiplicity5.777.532.254.6
Refinement
Rwork/Rfree0.194/0.2170.172/0.2130.229/0.2750.175/0.208
No of atoms
Protein5370271751302902
Nucleic acid000121
Hetero atoms1933235
Solvent atoms20526094376
RMSD
Bond lengths (Å)0.0030.0110.0080.010
Bond angles (°)0.7401.2511.2690.945
Ramachandran statistics
Most favored (%)98.297.991.598.3
Allowed (%)1.72.18.21.7
Outliers (%)0.10.00.30.0
Rotamer outlier (%)0.50.01.60.0
N-PIN (Mg2+) (7ndi)PIN-Zf (7ndh)PIN (D271N) (7ndk)PIN-Zf • r(UUAUUAU) (7ndj)
BeamlineBESSY II 14.1BESSY II 14.1BESSY II 14.1BESSY II 14.1
Wavelength (Å)0.918410.918410.918410.91841
Space groupP3121P41212P21P41
Cell dimensions
a, b, c (Å)114.70, 114.70, 257.3180.33, 80.33, 143.2038.75, 61.47, 111.6263.25, 63.25, 114.54
α, β, γ (°)90, 90, 12090, 90, 9090, 90.06, 9090, 90, 90
Resolution (Å)48.8–2.88 (3.05–2.88)44.5–1.94 (2.06–1.94)38.7–2.34 (2.48–2.34)42.4- 1.65 (1.75–1.65)
No of reflections261 252267 37148 975248 907
Unique reflections45 27435 48621 74653 908
Rmeas (%)14.3 (104.1)7.9 (106.0)8.7 (105.3)8.9 (126.9)
<I/σ(I)>13.44 (1.81)20.51 (1.96)10.19 (1.41)11.04 (1.27)
CC1/20.99 (0.72)0.99 (0.69)0.99 (0.63)0.99 (0.75)
Completeness (%)99.6 (98.1)99.9 (99.7)97.0 (96.7)99.5 (99.3)
Multiplicity5.777.532.254.6
Refinement
Rwork/Rfree0.194/0.2170.172/0.2130.229/0.2750.175/0.208
No of atoms
Protein5370271751302902
Nucleic acid000121
Hetero atoms1933235
Solvent atoms20526094376
RMSD
Bond lengths (Å)0.0030.0110.0080.010
Bond angles (°)0.7401.2511.2690.945
Ramachandran statistics
Most favored (%)98.297.991.598.3
Allowed (%)1.72.18.21.7
Outliers (%)0.10.00.30.0
Rotamer outlier (%)0.50.01.60.0

aValues in parentheses represent the highest resolution shell.

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