- PDB-4cjg: Spectroscopically validated structure of the 5 coordinate proxima... -
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Basic information
Entry
Database: PDB / ID: 4cjg
Title
Spectroscopically validated structure of the 5 coordinate proximal NO adduct of cytochrome c prime from Alcaligenes xylosoxidans
Components
CYTOCHROME C'
Keywords
ELECTRON TRANSPORT / RESONANCE RAMAN / NITROSYL / PROXIMAL
Function / homology
Function and homology information
electron transport chain / periplasmic space / electron transfer activity / iron ion binding / heme binding Similarity search - Function
Cytochrome c prime, subgroup / Cytochrome c prime / Cytochrome c class II profile. / Cytochrome c, class II / Cytochrome C' / Cytochrome c/b562 / Cytochrome c/b562 / Four Helix Bundle (Hemerythrin (Met), subunit A) / Up-down Bundle / Mainly Alpha Similarity search - Domain/homology
Monochromator: SI / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.26→45 Å / Num. obs: 40695 / % possible obs: 96.7 % / Redundancy: 5.2 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 13.2
Reflection shell
Resolution: 1.26→1.28 Å / Redundancy: 4.8 % / Rmerge(I) obs: 0.67 / Mean I/σ(I) obs: 2.1 / % possible all: 96.7
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0049
refinement
XDS
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.26→46.44 Å / Cor.coef. Fo:Fc: 0.97 / Cor.coef. Fo:Fc free: 0.955 / SU B: 1.779 / SU ML: 0.034 / Cross valid method: THROUGHOUT / ESU R: 0.046 / ESU R Free: 0.046 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.19465
2071
5.1 %
RANDOM
Rwork
0.16161
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obs
0.16322
38619
95.52 %
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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