Mass: 25079.221 Da / Num. of mol.: 6 / Source method: isolated from a natural source Details: MODIFICATION OF RESIDUE 62. TRYPTOPHAN IS OXIDIZED TO KYNURENINE Source: (natural) METHYLOMICROBIUM ALBUM BG8 (bacteria) / References: UniProt: P71489, UniProt: H8GPE3*PLUS
Mass: 18.015 Da / Num. of mol.: 1175 / Source method: isolated from a natural source / Formula: H2O
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Details
Sequence details
THE FIRST RESIDUE VISIBLE IN ELECTRON DENSITY IS NUMBER 28 IN THE SEQUENCE. OTHER RESIDUES NOT ...THE FIRST RESIDUE VISIBLE IN ELECTRON DENSITY IS NUMBER 28 IN THE SEQUENCE. OTHER RESIDUES NOT INCLUDED IN THE STRUCTURE ARE DUE TO LACK OF WELL DEFINED ELECTRON DENSITY
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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: 2.11 Å3/Da / Density % sol: 41 % / Description: NONE
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.9794
1
2
1.5418
1
Reflection
Resolution: 1.6→30 Å / Num. obs: 168264 / % possible obs: 98.6 % / Observed criterion σ(I): 0 / Redundancy: 2.8 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 15.3
Reflection shell
Resolution: 1.6→1.64 Å / Redundancy: 2.7 % / Rmerge(I) obs: 0.43 / Mean I/σ(I) obs: 2.8 / % possible all: 97
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Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
XDS
datareduction
XDS
datascaling
SOLVE
phasing
RESOLVE
phasing
MOLREP
phasing
Refinement
Method to determine structure: SIRAS Starting model: NONE Resolution: 1.6→30 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.954 / SU B: 1.479 / SU ML: 0.052 / Cross valid method: THROUGHOUT / ESU R: 0.078 / ESU R Free: 0.079 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED REGIONS ARE NOT INCLUDED IN THE STRUCTURE. THE ORIENTATIONS OF MET57 ARE ONLY MODELED, AND GIVEN ZERO OCCUPANCY, DUE TO UNUSUAL ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED REGIONS ARE NOT INCLUDED IN THE STRUCTURE. THE ORIENTATIONS OF MET57 ARE ONLY MODELED, AND GIVEN ZERO OCCUPANCY, DUE TO UNUSUAL ELECTRON DENSITY SURROUNDING THE MAIN CHAIN AND SIDE CHAIN OF THIS AND THE FOLLOWING RESIDUE.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18809
8427
5 %
RANDOM
Rwork
0.15753
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obs
0.15906
159775
98.72 %
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Solvent computation
Ion probe radii: 0 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK