Component-ID: _ / End auth comp-ID: ILE / End label comp-ID: ILE / Refine code: _
Dom-ID
Ens-ID
Beg auth comp-ID
Beg label comp-ID
Auth asym-ID
Label asym-ID
Auth seq-ID
Label seq-ID
1
1
SER
SER
A
A
594 - 786
44 - 236
2
1
SER
SER
B
B
594 - 786
44 - 236
1
2
SER
SER
A
A
594 - 786
44 - 236
2
2
SER
SER
C
C
594 - 786
44 - 236
1
3
ALA
ALA
B
B
593 - 786
43 - 236
2
3
ALA
ALA
C
C
593 - 786
43 - 236
NCS ensembles :
ID
1
2
3
-
Components
#1: Protein
Fiber
Mass: 25810.922 Da / Num. of mol.: 3 Source method: isolated from a genetically manipulated source Details: GSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSEF is an expression and purification tag that could not be modelled in any chain because no electron density was visible for it. GALTAQGA of chain A, GALTAQG ...Details: GSSHHHHHHSSGLVPRGSHMASMTGGQQMGRGSEF is an expression and purification tag that could not be modelled in any chain because no electron density was visible for it. GALTAQGA of chain A, GALTAQG of chain B and GALTAQ of chain C are disordered and could not be modelled either. Source: (gene. exp.) Murine adenovirus 2 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: E7CH51
Mass: 18.015 Da / Num. of mol.: 44 / 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 / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.82 Å3/Da / Density % sol: 56.36 % / Description: Plate
Crystal grow
Temperature: 294 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 4.0 M ammonium formate, 0.1 M HEPES-NaOH, 3 mM methylmercury chloride, 10 mM Tris-HCl
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Data collection
Diffraction
Mean temperature: 100 K
Diffraction source
Source: SYNCHROTRON / Site: ALBA / Beamline: XALOC / Wavelength: 1.0024 Å
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.0024 Å / Relative weight: 1
Reflection
Resolution: 2.76→96.4 Å / Num. obs: 19199 / % possible obs: 99.7 % / Redundancy: 11.7 % / Biso Wilson estimate: 71.3 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.104 / Net I/σ(I): 19.6
Reflection shell
Resolution: 2.76→3.02 Å / Redundancy: 8 % / Rmerge(I) obs: 0.589 / Mean I/σ(I) obs: 3.2 / Num. unique obs: 4473 / CC1/2: 0.867 / % possible all: 98.8
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0158
refinement
XDS
datareduction
Aimless
datascaling
autoSHARP
phasing
Coot
modelbuilding
Refinement
Method to determine structure: SAD / Resolution: 2.76→82.14 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.916 / SU B: 15.07 / SU ML: 0.289 / Cross valid method: THROUGHOUT / ESU R Free: 0.35 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24824
985
5.1 %
RANDOM
Rwork
0.20272
-
-
-
obs
0.20507
18197
99.64 %
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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