SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
Mass: 18.015 Da / Num. of mol.: 705 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN A, ILE 246 TO MET ENGINEERED RESIDUE IN CHAIN A, ASN 336 TO SER ...ENGINEERED RESIDUE IN CHAIN A, ILE 246 TO MET ENGINEERED RESIDUE IN CHAIN A, ASN 336 TO SER ENGINEERED RESIDUE IN CHAIN A, THR 384 TO ASN ENGINEERED RESIDUE IN CHAIN A, ASP 385 TO SER ENGINEERED RESIDUE IN CHAIN B, ILE 246 TO MET ENGINEERED RESIDUE IN CHAIN B, ASN 336 TO SER ENGINEERED RESIDUE IN CHAIN B, THR 384 TO ASN ENGINEERED RESIDUE IN CHAIN B, ASP 385 TO SER
Sequence details
SEQUENCE DISCREPANCIES BETWEEN UNIPROT AND STRUCTURE SEQUENCE AT A300V, L304V AND R450G
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 3.09 Å3/Da / Density % sol: 60.2 % / Description: DATA ORIGINALLY COLLECTED AS HEAVY ATOM SOAK
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9762 Å / Relative weight: 1
Reflection
Resolution: 1.85→30 Å / Num. obs: 66613 / % possible obs: 99.8 % / Redundancy: 17.2 % / Rmerge(I) obs: 0.09 / Net I/σ(I): 28.2
Reflection shell
Resolution: 1.85→1.92 Å / Redundancy: 8.1 % / Rmerge(I) obs: 0.66 / Mean I/σ(I) obs: 1.8 / % possible all: 98.5
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Processing
Software
Name
Version
Classification
REFMAC
5.4.0065
refinement
DENZO
datareduction
SCALEPACK
datascaling
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: SELENOMET STRUCTURE OF MONOAMINE OXIDASE Resolution: 1.85→97.59 Å / Cor.coef. Fo:Fc: 0.962 / Cor.coef. Fo:Fc free: 0.953 / SU B: 2.502 / SU ML: 0.075 / Cross valid method: THROUGHOUT / ESU R: 0.112 / ESU R Free: 0.106 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. RESIDUES 32-39 DISORDERED AND OMITTED FROM STRUCTURE. DISORDERED SIDECHAINS SET AS ZERO OCCUPANCY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.205
5893
5 %
RANDOM
Rwork
0.181
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obs
0.182
111736
99.7 %
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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