Mass: 42635.738 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Details: Parts of this monomer is not well defined in the electron density map. Source: (gene. exp.) Roseburia intestinalis L1-82 (bacteria) Gene: ROSINTL182_05471 / Plasmid: pNIC-CH / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: C7G6F8
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97531 Å / Relative weight: 1
Reflection
Resolution: 1.75→48.19 Å / Num. obs: 155949 / % possible obs: 100 % / Redundancy: 6.7 % / CC1/2: 0.998 / Rmerge(I) obs: 0.079 / Net I/σ(I): 11.5
Reflection shell
Resolution: 1.75→1.78 Å / Redundancy: 6.4 % / Rmerge(I) obs: 0.631 / Mean I/σ(I) obs: 2.2 / Num. unique obs: 7703 / CC1/2: 0.815 / % possible all: 99.9
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0230
refinement
ARP/wARP
modelbuilding
RESOLVE
modelbuilding
AutoSol
phasing
Aimless
0.7.1
datascaling
XDS
datareduction
Refinement
Method to determine structure: SAD / Resolution: 1.75→47.87 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.943 / SU B: 2.939 / SU ML: 0.093 / Cross valid method: THROUGHOUT / ESU R: 0.12 / ESU R Free: 0.12 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23184
7628
4.9 %
RANDOM
Rwork
0.18976
-
-
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obs
0.19178
148281
99.92 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å