Mass: 18.015 Da / Num. of mol.: 831 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION
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Sample preparation
Crystal
Density Matthews: 2.08 Å3/Da / Density % sol: 40.76 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7.2 Details: Crystals of both MOMT5 were grown via a hanging-drop vapor diffusion method in 22% (w/v) PEG 4000, 0.3 M Mg(NO3)2 (pH 7.2), and 1 mM DTT with 1 mM SAH and 1 mM monolignols PH range: 7.0 - 7.4
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.1 Å / Relative weight: 1
Reflection
Resolution: 1.68→75.18 Å / Num. obs: 146779 / % possible obs: 97.8 % / Redundancy: 5.7 % / Net I/σ(I): 14.6
Reflection shell
Resolution: 1.6→1.77 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.36 / Mean I/σ(I) obs: 3.6 / % possible all: 85.1
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0103
refinement
SCALA
datascaling
MOSFLM
datareduction
MOLREP
phasing
Refinement
Resolution: 1.8→75.18 Å / Cor.coef. Fo:Fc: 0.968 / Cor.coef. Fo:Fc free: 0.956 / SU B: 2.212 / SU ML: 0.069 / Cross valid method: THROUGHOUT / ESU R: 0.116 / ESU R Free: 0.106 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18003
6130
5 %
RANDOM
Rwork
0.15091
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obs
0.15234
115976
99.99 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK