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Basic information

Entry
Database: PDB / ID: 5im6
TitleCrystal structure of designed two-component self-assembling icosahedral cage I32-28
Components
  • Designed self-assembling icosahedral cage I32-28 dimeric subunit
  • Designed self-assembling icosahedral cage I32-28 trimeric subunit
KeywordsPROTEIN BINDING / icosahedron / designed protein cage / two-component / computational design / protein engineering / Rosetta / self-assembling / co-assembling / multimerization / symmetry / nanomaterial / nanostructure
Function / homology
Function and homology information


corrinoid adenosyltransferase activity / Transferases; Transferring alkyl or aryl groups, other than methyl groups / cobalamin biosynthetic process / ATP binding / metal ion binding
Similarity search - Function
Protein of unknown function DUF3809 / Protein of unknown function (DUF3809) / Cobalamin adenosyltransferase-like / Corrinoid adenosyltransferase, PduO-type / Cobalamin adenosyltransferase / Cobalamin adenosyltransferase-like superfamily
Similarity search - Domain/homology
Cobalamin adenosyltransferase / DUF3809 domain-containing protein
Similarity search - Component
Biological speciesBurkholderia thailandensis E264 (bacteria)
Deinococcus radiodurans R1 (radioresistant)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 5.588 Å
AuthorsLiu, Y.A. / Cascio, D. / Sawaya, M.R. / Bale, J.B. / Collazo, M.J. / Thomas, C. / Sheffler, W. / King, N.P. / Baker, D. / Yeates, T.O.
CitationJournal: Science / Year: 2016
Title: Accurate design of megadalton-scale two-component icosahedral protein complexes.
Authors: Bale, J.B. / Gonen, S. / Liu, Y. / Sheffler, W. / Ellis, D. / Thomas, C. / Cascio, D. / Yeates, T.O. / Gonen, T. / King, N.P. / Baker, D.
History
DepositionMar 5, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 27, 2016Provider: repository / Type: Initial release
Revision 1.1Aug 10, 2016Group: Database references
Revision 1.2Nov 1, 2017Group: Author supporting evidence / Database references / Derived calculations
Category: citation / pdbx_struct_assembly_auth_evidence / pdbx_struct_oper_list
Item: _citation.journal_id_CSD / _pdbx_struct_oper_list.symmetry_operation
Revision 1.3Sep 27, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Designed self-assembling icosahedral cage I32-28 trimeric subunit
B: Designed self-assembling icosahedral cage I32-28 trimeric subunit
C: Designed self-assembling icosahedral cage I32-28 trimeric subunit
D: Designed self-assembling icosahedral cage I32-28 trimeric subunit
E: Designed self-assembling icosahedral cage I32-28 trimeric subunit
F: Designed self-assembling icosahedral cage I32-28 trimeric subunit
G: Designed self-assembling icosahedral cage I32-28 trimeric subunit
H: Designed self-assembling icosahedral cage I32-28 trimeric subunit
I: Designed self-assembling icosahedral cage I32-28 trimeric subunit
J: Designed self-assembling icosahedral cage I32-28 trimeric subunit
U: Designed self-assembling icosahedral cage I32-28 dimeric subunit
V: Designed self-assembling icosahedral cage I32-28 dimeric subunit
W: Designed self-assembling icosahedral cage I32-28 dimeric subunit
X: Designed self-assembling icosahedral cage I32-28 dimeric subunit
Y: Designed self-assembling icosahedral cage I32-28 dimeric subunit
Z: Designed self-assembling icosahedral cage I32-28 dimeric subunit
a: Designed self-assembling icosahedral cage I32-28 dimeric subunit
b: Designed self-assembling icosahedral cage I32-28 dimeric subunit
c: Designed self-assembling icosahedral cage I32-28 dimeric subunit
d: Designed self-assembling icosahedral cage I32-28 dimeric subunit
K: Designed self-assembling icosahedral cage I32-28 trimeric subunit
L: Designed self-assembling icosahedral cage I32-28 trimeric subunit
M: Designed self-assembling icosahedral cage I32-28 trimeric subunit
N: Designed self-assembling icosahedral cage I32-28 trimeric subunit
O: Designed self-assembling icosahedral cage I32-28 trimeric subunit
P: Designed self-assembling icosahedral cage I32-28 trimeric subunit
Q: Designed self-assembling icosahedral cage I32-28 trimeric subunit
R: Designed self-assembling icosahedral cage I32-28 trimeric subunit
S: Designed self-assembling icosahedral cage I32-28 trimeric subunit
T: Designed self-assembling icosahedral cage I32-28 trimeric subunit
e: Designed self-assembling icosahedral cage I32-28 dimeric subunit
f: Designed self-assembling icosahedral cage I32-28 dimeric subunit
g: Designed self-assembling icosahedral cage I32-28 dimeric subunit
h: Designed self-assembling icosahedral cage I32-28 dimeric subunit
i: Designed self-assembling icosahedral cage I32-28 dimeric subunit
j: Designed self-assembling icosahedral cage I32-28 dimeric subunit
k: Designed self-assembling icosahedral cage I32-28 dimeric subunit
l: Designed self-assembling icosahedral cage I32-28 dimeric subunit
m: Designed self-assembling icosahedral cage I32-28 dimeric subunit
n: Designed self-assembling icosahedral cage I32-28 dimeric subunit


Theoretical massNumber of molelcules
Total (without water)683,72040
Polymers683,72040
Non-polymers00
Water0
1
A: Designed self-assembling icosahedral cage I32-28 trimeric subunit
B: Designed self-assembling icosahedral cage I32-28 trimeric subunit
C: Designed self-assembling icosahedral cage I32-28 trimeric subunit
D: Designed self-assembling icosahedral cage I32-28 trimeric subunit
E: Designed self-assembling icosahedral cage I32-28 trimeric subunit
F: Designed self-assembling icosahedral cage I32-28 trimeric subunit
G: Designed self-assembling icosahedral cage I32-28 trimeric subunit
H: Designed self-assembling icosahedral cage I32-28 trimeric subunit
I: Designed self-assembling icosahedral cage I32-28 trimeric subunit
J: Designed self-assembling icosahedral cage I32-28 trimeric subunit
U: Designed self-assembling icosahedral cage I32-28 dimeric subunit
V: Designed self-assembling icosahedral cage I32-28 dimeric subunit
W: Designed self-assembling icosahedral cage I32-28 dimeric subunit
X: Designed self-assembling icosahedral cage I32-28 dimeric subunit
Y: Designed self-assembling icosahedral cage I32-28 dimeric subunit
Z: Designed self-assembling icosahedral cage I32-28 dimeric subunit
a: Designed self-assembling icosahedral cage I32-28 dimeric subunit
b: Designed self-assembling icosahedral cage I32-28 dimeric subunit
c: Designed self-assembling icosahedral cage I32-28 dimeric subunit
d: Designed self-assembling icosahedral cage I32-28 dimeric subunit
K: Designed self-assembling icosahedral cage I32-28 trimeric subunit
L: Designed self-assembling icosahedral cage I32-28 trimeric subunit
M: Designed self-assembling icosahedral cage I32-28 trimeric subunit
N: Designed self-assembling icosahedral cage I32-28 trimeric subunit
O: Designed self-assembling icosahedral cage I32-28 trimeric subunit
P: Designed self-assembling icosahedral cage I32-28 trimeric subunit
Q: Designed self-assembling icosahedral cage I32-28 trimeric subunit
R: Designed self-assembling icosahedral cage I32-28 trimeric subunit
S: Designed self-assembling icosahedral cage I32-28 trimeric subunit
T: Designed self-assembling icosahedral cage I32-28 trimeric subunit
e: Designed self-assembling icosahedral cage I32-28 dimeric subunit
f: Designed self-assembling icosahedral cage I32-28 dimeric subunit
g: Designed self-assembling icosahedral cage I32-28 dimeric subunit
h: Designed self-assembling icosahedral cage I32-28 dimeric subunit
i: Designed self-assembling icosahedral cage I32-28 dimeric subunit
j: Designed self-assembling icosahedral cage I32-28 dimeric subunit
k: Designed self-assembling icosahedral cage I32-28 dimeric subunit
l: Designed self-assembling icosahedral cage I32-28 dimeric subunit
m: Designed self-assembling icosahedral cage I32-28 dimeric subunit
n: Designed self-assembling icosahedral cage I32-28 dimeric subunit

A: Designed self-assembling icosahedral cage I32-28 trimeric subunit
B: Designed self-assembling icosahedral cage I32-28 trimeric subunit
C: Designed self-assembling icosahedral cage I32-28 trimeric subunit
D: Designed self-assembling icosahedral cage I32-28 trimeric subunit
E: Designed self-assembling icosahedral cage I32-28 trimeric subunit
F: Designed self-assembling icosahedral cage I32-28 trimeric subunit
G: Designed self-assembling icosahedral cage I32-28 trimeric subunit
H: Designed self-assembling icosahedral cage I32-28 trimeric subunit
I: Designed self-assembling icosahedral cage I32-28 trimeric subunit
J: Designed self-assembling icosahedral cage I32-28 trimeric subunit
U: Designed self-assembling icosahedral cage I32-28 dimeric subunit
V: Designed self-assembling icosahedral cage I32-28 dimeric subunit
W: Designed self-assembling icosahedral cage I32-28 dimeric subunit
X: Designed self-assembling icosahedral cage I32-28 dimeric subunit
Y: Designed self-assembling icosahedral cage I32-28 dimeric subunit
Z: Designed self-assembling icosahedral cage I32-28 dimeric subunit
a: Designed self-assembling icosahedral cage I32-28 dimeric subunit
b: Designed self-assembling icosahedral cage I32-28 dimeric subunit
c: Designed self-assembling icosahedral cage I32-28 dimeric subunit
d: Designed self-assembling icosahedral cage I32-28 dimeric subunit
K: Designed self-assembling icosahedral cage I32-28 trimeric subunit
L: Designed self-assembling icosahedral cage I32-28 trimeric subunit
M: Designed self-assembling icosahedral cage I32-28 trimeric subunit
N: Designed self-assembling icosahedral cage I32-28 trimeric subunit
O: Designed self-assembling icosahedral cage I32-28 trimeric subunit
P: Designed self-assembling icosahedral cage I32-28 trimeric subunit
Q: Designed self-assembling icosahedral cage I32-28 trimeric subunit
R: Designed self-assembling icosahedral cage I32-28 trimeric subunit
S: Designed self-assembling icosahedral cage I32-28 trimeric subunit
T: Designed self-assembling icosahedral cage I32-28 trimeric subunit
e: Designed self-assembling icosahedral cage I32-28 dimeric subunit
f: Designed self-assembling icosahedral cage I32-28 dimeric subunit
g: Designed self-assembling icosahedral cage I32-28 dimeric subunit
h: Designed self-assembling icosahedral cage I32-28 dimeric subunit
i: Designed self-assembling icosahedral cage I32-28 dimeric subunit
j: Designed self-assembling icosahedral cage I32-28 dimeric subunit
k: Designed self-assembling icosahedral cage I32-28 dimeric subunit
l: Designed self-assembling icosahedral cage I32-28 dimeric subunit
m: Designed self-assembling icosahedral cage I32-28 dimeric subunit
n: Designed self-assembling icosahedral cage I32-28 dimeric subunit

A: Designed self-assembling icosahedral cage I32-28 trimeric subunit
B: Designed self-assembling icosahedral cage I32-28 trimeric subunit
C: Designed self-assembling icosahedral cage I32-28 trimeric subunit
D: Designed self-assembling icosahedral cage I32-28 trimeric subunit
E: Designed self-assembling icosahedral cage I32-28 trimeric subunit
F: Designed self-assembling icosahedral cage I32-28 trimeric subunit
G: Designed self-assembling icosahedral cage I32-28 trimeric subunit
H: Designed self-assembling icosahedral cage I32-28 trimeric subunit
I: Designed self-assembling icosahedral cage I32-28 trimeric subunit
J: Designed self-assembling icosahedral cage I32-28 trimeric subunit
U: Designed self-assembling icosahedral cage I32-28 dimeric subunit
V: Designed self-assembling icosahedral cage I32-28 dimeric subunit
W: Designed self-assembling icosahedral cage I32-28 dimeric subunit
X: Designed self-assembling icosahedral cage I32-28 dimeric subunit
Y: Designed self-assembling icosahedral cage I32-28 dimeric subunit
Z: Designed self-assembling icosahedral cage I32-28 dimeric subunit
a: Designed self-assembling icosahedral cage I32-28 dimeric subunit
b: Designed self-assembling icosahedral cage I32-28 dimeric subunit
c: Designed self-assembling icosahedral cage I32-28 dimeric subunit
d: Designed self-assembling icosahedral cage I32-28 dimeric subunit
K: Designed self-assembling icosahedral cage I32-28 trimeric subunit
L: Designed self-assembling icosahedral cage I32-28 trimeric subunit
M: Designed self-assembling icosahedral cage I32-28 trimeric subunit
N: Designed self-assembling icosahedral cage I32-28 trimeric subunit
O: Designed self-assembling icosahedral cage I32-28 trimeric subunit
P: Designed self-assembling icosahedral cage I32-28 trimeric subunit
Q: Designed self-assembling icosahedral cage I32-28 trimeric subunit
R: Designed self-assembling icosahedral cage I32-28 trimeric subunit
S: Designed self-assembling icosahedral cage I32-28 trimeric subunit
T: Designed self-assembling icosahedral cage I32-28 trimeric subunit
e: Designed self-assembling icosahedral cage I32-28 dimeric subunit
f: Designed self-assembling icosahedral cage I32-28 dimeric subunit
g: Designed self-assembling icosahedral cage I32-28 dimeric subunit
h: Designed self-assembling icosahedral cage I32-28 dimeric subunit
i: Designed self-assembling icosahedral cage I32-28 dimeric subunit
j: Designed self-assembling icosahedral cage I32-28 dimeric subunit
k: Designed self-assembling icosahedral cage I32-28 dimeric subunit
l: Designed self-assembling icosahedral cage I32-28 dimeric subunit
m: Designed self-assembling icosahedral cage I32-28 dimeric subunit
n: Designed self-assembling icosahedral cage I32-28 dimeric subunit


Theoretical massNumber of molelcules
Total (without water)2,051,159120
Polymers2,051,159120
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_445-y-1,x-y-1,z1
crystal symmetry operation3_545-x+y,-x-1,z1
Buried area235520 Å2
ΔGint-1636 kcal/mol
Surface area725710 Å2
MethodPISA
Unit cell
Length a, b, c (Å)284.170, 284.170, 640.470
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number146
Space group name H-MH3
SymmetryPoint symmetry: (Schoenflies symbol: I (icosahedral))
Details120-mer icosahedral cage according to gel filtration, transmission electron microscopy, small-angle X-ray scattering

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Components

#1: Protein
Designed self-assembling icosahedral cage I32-28 trimeric subunit / Designed ATP:cob(I)alamin adenosyltransferase


Mass: 16798.252 Da / Num. of mol.: 20
Fragment: putative ATP:cob(I)alamin adenosyltransferase residues 29-183
Mutation: D86E, A87D, A90L, D93A, G94L, A97V, V136K, A146I, R149A, R150A, R154L
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Burkholderia thailandensis E264 (bacteria)
Strain: E264 / ATCC 700388 / DSM 13276 / CIP 106301 / Gene: BTH_I1293, DR63_1050 / Plasmid: pET28b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q2SZ09
#2: Protein
Designed self-assembling icosahedral cage I32-28 dimeric subunit


Mass: 17387.738 Da / Num. of mol.: 20 / Fragment: uncharacterized protein
Mutation: R35Q, F36R, T54R, W122E, K129V, R137V, E140L, R141L, K144M, E148Q
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Deinococcus radiodurans R1 (radioresistant)
Strain: ATCC 13939 / DSM 20539 / JCM 16871 / LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422
Gene: DR_2006 / Plasmid: pET28b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9RSW5

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 7.28 Å3/Da / Density % sol: 83.1 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8 / Details: 12.3% PEG 1500, 18% glycerol

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9792 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Jul 18, 2015
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9792 Å / Relative weight: 1
ReflectionResolution: 5.58→213.2 Å / Num. obs: 59695 / % possible obs: 99.5 % / Observed criterion σ(I): -3 / Redundancy: 5.9 % / Biso Wilson estimate: 341.8 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.077 / Net I/σ(I): 13.46
Reflection shell
Resolution (Å)Rmerge(I) obsMean I/σ(I) obsDiffraction-ID% possible all
5.58-5.730.9731.57195.2
5.73-5.880.8471.86199.2
5.88-6.050.7462.231100
6.05-6.240.5862.951100
6.24-6.440.4563.771100
6.44-6.670.3474.911100
6.67-6.920.2676.381100
6.92-7.210.189.171100
7.21-7.530.14111.351100
7.53-7.890.11713.56199.9
7.89-8.320.08917.75199.9
8.32-8.820.06920.22199.6
8.82-9.430.06324.661100
9.43-10.190.05527.311100
10.19-11.160.0530.811100
11.16-12.480.04434.051100
12.48-14.410.04233.42199.9
14.41-17.650.03735.27199.7
17.65-24.960.03539.96199.8
24.96-213.20.02844.14199.1

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Phasing

PhasingMethod: molecular replacement
Phasing MRModel details: Phaser MODE: MR_AUTO
Highest resolutionLowest resolution
Rotation9.8 Å97.58 Å
Translation9.8 Å97.58 Å

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Processing

Software
NameVersionClassification
XSCALEdata scaling
PHASER2.5.7phasing
PHENIXrefinement
PDB_EXTRACT3.2data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: Rosetta design generated based on the PDB files 2zhz and 3nqn, but with differences

2zhz

3nqn


Resolution: 5.588→213.2 Å / SU ML: 0.76 / Cross valid method: FREE R-VALUE / σ(F): 1.94 / Phase error: 30.32
RfactorNum. reflection% reflection
Rfree0.2403 5387 10.01 %
Rwork0.2259 --
obs0.2274 53801 90.01 %
Solvent computationShrinkage radii: 1.2 Å / VDW probe radii: 1.3 Å
Displacement parametersBiso max: 501.77 Å2 / Biso mean: 317.43 Å2 / Biso min: 223.8 Å2
Refinement stepCycle: final / Resolution: 5.588→213.2 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms44240 0 0 0 44240
Num. residues----6000
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00945060
X-RAY DIFFRACTIONf_angle_d1.08661460
X-RAY DIFFRACTIONf_chiral_restr0.087200
X-RAY DIFFRACTIONf_plane_restr0.0088180
X-RAY DIFFRACTIONf_dihedral_angle_d12.22615980
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
5.5877-5.65120.3852150.38631261417
5.6512-5.71760.3849420.408933337519
5.7176-5.78740.3718620.373759966133
5.7874-5.86060.38551230.3383988111156
5.8606-5.93770.3811870.35531703189094
5.9377-6.01910.39331990.376317881987100
6.0191-6.10510.38591980.366917801978100
6.1051-6.19620.3661990.351817941993100
6.1962-6.2930.34252020.319418122014100
6.293-6.39620.38771960.340117671963100
6.3962-6.50640.33651990.334117951994100
6.5064-6.62480.34492030.311918262029100
6.6248-6.75220.31341990.326417881987100
6.7522-6.890.30031970.299517681965100
6.89-7.03980.30111980.271517811979100
7.0398-7.20350.29581980.250317901988100
7.2035-7.38360.25052020.221818122014100
7.3836-7.58320.26111990.229217901989100
7.5832-7.80630.21921980.221817841982100
7.8063-8.05820.26261990.222917951994100
8.0582-8.34620.22092020.206618152017100
8.3462-8.68020.1881970.171517721969100
8.6802-9.07520.19451970.175317681965100
9.0752-9.55340.17951990.171317931992100
9.5534-10.15170.20871980.18381800199899
10.1517-10.9350.18241980.18281777197599
10.935-12.03440.18651950.16951767196299
12.0344-13.77360.20351930.18061776196999
13.7736-17.34450.21940.2111754194898
17.3445-118.31010.27461990.271773197298
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
17.66571.18825.78050.61471.09425.7483-0.42411.415-0.0273-1.25560.4074-0.31880.32030.40150.27292.54460.2642-0.01463.21890.01822.732859.6872-79.2125.9601
28.4473-3.3537-0.00758.52450.05080.62380.4807-1.1214-0.35421.3729-0.38592.00010.2749-0.60450.37022.8611-0.12220.15213.58990.19732.587852.1701-81.705949.5299
32.60470.35973.03268.5461.43727.72990.6077-0.3125-0.97330.053-0.3703-0.89050.357-0.4932-0.19052.71250.20430.03043.4507-0.13973.027272.3367-93.881541.5299
45.09910.1264.4622.73552.77745.52540.04950.7682-1.0224-0.8381-0.26630.17620.76190.06850.00383.1831-0.0007-0.26372.97620.01762.8668103.5655-156.004926.3201
59.37841.63690.81583.1204-4.54167.2374-0.1161-0.16261.5793-0.1893-0.47780.936-1.0696-0.46740.79863.15260.07350.00813.0954-0.46853.46997.2633-136.584440.6361
67.18273.6811-1.61748.15511.89397.6072-0.0119-0.3401-0.18450.42710.12951.53631.3319-0.7727-0.58142.4773-0.1651-0.05842.54680.0873.110996.8604-159.72849.9531
77.1325-4.6328-2.57499.1188-2.62289.7788-0.06720.97351.2546-1.22440.1919-0.9804-0.70780.4577-0.14342.831-0.5327-0.04852.253-0.04773.053172.9074-192.639379.1716
80.3175-0.1287-2.746410.2706-3.747310.37310.49690.2413-0.0358-0.5377-0.3012-1.57810.68541.4587-0.21842.0484-0.2395-0.11232.3622-0.09513.538912.0674-171.9355112.5207
95.1539-1.3389-2.91377.07360.29718.18250.19660.2122-1.0330.6765-0.20140.15651.5399-0.50540.01082.72690.0375-0.20962.78370.01443.145-0.1526-102.864194.0537
109.4868-1.3423-1.58077.07841.91428.31750.0510.9121-0.1801-0.13760.3681-0.9598-0.23130.5312-0.49762.1206-0.030.18952.37180.42282.054113.1206-87.246379.9424
112.43121.72463.67014.76883.57616.1398-0.1431-1.9993-0.6790.6557-0.0848-0.06160.19560.01250.03233.3375-0.1501-0.04423.05540.03753.0607-103.3627-173.3198-22.0945
127.6670.5507-1.10867.39950.4223.58630.111.04191.1804-0.3355-0.0611-0.6876-0.82410.34090.34163.113-0.29510.33793.20610.02982.8055-97.4231-168.0527-45.6402
138.9938-1.89562.93795.05053.55345.0564-0.23321.1737-1.41260.49370.5377-0.54980.4191.3853-0.73123.5068-0.2264-0.12352.61430.0482.8509-96.9645-191.6059-37.63
145.32520.02423.09676.43340.44225.15140.1209-0.1931-0.23410.0009-0.294-1.21460.15070.50690.09923.110.2097-0.05733.045-0.40022.8804-58.7867-249.6625-22.3768
155.75022.2525-4.59657.15871.16399.4661-0.36391.25361.0462-0.09570.4550.6665-1.1933-0.96730.48363.36890.1272-0.36022.85510.03523.4406-72.3463-234.515-36.7316
165.95140.7025-2.05562.6296-1.09516.52340.0384-0.25040.4638-0.49860.3477-0.70140.01611.298-0.13282.731-0.153-0.22413.14060.22693.3763-52.1386-245.756-46.0493
175.445-3.7336-2.262410.26750.19669.4046-0.1482-1.5938-0.05111.14140.02941.19690.4047-0.49730.30522.089-0.0571-0.03193.1939-0.01442.9589-11.7215-241.4984-75.2465
187.5062-7.1154-2.95295.7196-1.17998.3941-0.1328-0.2982-1.1270.50590.41031.13291.6345-0.2896-0.65882.0382-0.3616-0.15472.0525-0.05993.33810.7992-178.4288-108.5833
197.9896-4.03270.27388.6911-3.721510.0233-0.07310.5778-0.01090.2063-0.0799-1.21980.321.83410.26282.6456-0.2583-0.06412.6561-0.1732.9519-52.9186-133.3986-90.0879
207.95431.6968-0.51328.8873-0.83589.21210.6549-0.345-0.68050.6104-0.11140.42660.3817-1.0209-0.76692.3136-0.13340.35362.1941-0.00732.2719-73.0758-137.0117-75.9792
212.48853.33576.94847.87032.20728.06460.149-1.1591.12320.3555-0.4643-0.5738-0.7027-2.1760.02843.49250.51310.32283.67310.13043.749962.1305-54.250720.2492
2211.34686.8838-4.72712.1763-2.2026.75720.1595-0.5079-0.3782-0.3101-0.243-0.54160.06640.01650.24213.20310.4078-0.0063.0872-0.11692.618657.2504-68.587971.9245
236.5728-1.4944-1.97499.365-0.18523.31580.03190.33270.0960.0193-0.1386-1.2245-0.98460.9378-0.00983.01530.1472-0.19443.68960.15613.464798.5433-88.308241.7304
245.59028.67615.87578.78878.767910.436-0.0762-1.1961-0.93430.3577-0.5617-0.887-1.0411-1.16511.14473.96320.19350.21473.65690.03163.5867126.2398-151.527915.411
256.2118-5.70961.29647.11150.90221.3450.21750.17450.1413-0.98170.16430.431-0.0010.1305-0.43733.3183-0.3332-0.00722.6358-0.34083.1228111.1604-119.287255.6016
267.31764.1286-7.09545.3052-7.59028.2991-0.40470.2449-0.1227-0.58180.1083-1.36030.10251.2999-0.07953.43020.09260.03843.0645-0.173.3557114.8771-174.116863.4526
276.08374.6615-0.94918.5748-4.95148.9814-0.6382-0.3783-0.5257-0.02290.8194-0.62060.7569-0.3467-0.60152.5972-0.21880.09462.6257-0.37572.858594.7903-183.849491.8523
289.8448-4.3896-3.73083.08155.543510.86870.7695-1.2221-0.54690.73110.2485-0.29380.14220.4097-0.99672.3211-0.2221-0.33442.25060.01643.205130.3437-173.6298131.6575
291.42521.49572.662810.4136-0.28953.2793-0.1607-0.61390.7698-0.65320.0425-0.5087-1.0941-0.29050.11412.99610.09880.14323.39640.22673.36657.6404-101.8626119.4032
308.2585-0.141-5.37299.47432.18236.63450.0281-0.2929-0.67161.1305-0.59150.0865-0.8850.0023-0.01432.6643-0.1470.02492.70560.16652.853123.5526-63.010783.9373
317.3478-0.68533.50240.64132.93966.8374-0.66921.5084-1.2639-0.60460.91691.3899-1.52630.51950.06673.93590.22120.26943.1192-0.02843.1612-126.0931-162.9071-16.3084
3210.39159.0741-4.32814.94-3.62556.2743-0.8730.7684-0.6447-0.37210.66460.16510.06830.3330.27313.64140.1468-0.2063.1430.00112.8422-111.3422-165.9369-67.9647
338.5249-5.47430.228.5909-0.62081.1182-0.1333-0.1779-0.05390.20740.03830.67950.6453-1.0912-0.03653.6154-0.31980.19563.3055-0.22633.1385-114.9001-211.5351-37.8175
3410.63723.19822.32493.8759-2.45317.0918-0.35161.0259-0.45-0.4138-0.5415-0.13860.18860.49540.63573.55240.24760.16443.3650.06223.245-73.9753-267.1167-11.4505
354.3748-3.28190.62219.8782.2963.76-0.4021-0.3642-0.039-0.36540.7537-0.5975-0.0528-0.06130.11352.67790.0009-0.44623.74970.27493.1803-94.3241-237.9286-51.6889
366.99026.0169-6.79375.9540.01625.7070.1946-0.2774-0.2878-0.4324-0.27511.0410.9231-0.3079-0.09433.17010.3303-0.01413.14310.09253.239-48.6658-268.5583-59.5644
379.44783.0659-2.44335.09982.170910.75420.4847-0.523-0.874-1.0026-0.069-0.13520.54750.6306-0.12452.3695-0.0223-0.24882.70510.15292.7114-30.2312-255.9761-87.9064
381.53991.94091.486510.0974-5.02438.19210.81260.72250.0595-0.85540.48320.50351.02640.3755-1.12652.2963-0.15470.02822.4657-0.2793.5192-6.8432-195.2052-127.7629
398.8561-4.18421.82743.77820.59611.3672-0.3941-0.03050.3566-0.37710.18140.8147-0.558-0.46560.13893.1667-0.13080.25152.9264-0.07153.1953-57.6995-139.605-115.4493
407.12733.2783-3.066611.082-10.59198.82760.18541.2518-0.1299-0.26160.63840.0918-0.4238-1.2994-0.19782.61670.01030.16732.9167-0.27063.0563-99.2361-133.9333-79.9892
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain AA27 - 178
2X-RAY DIFFRACTION2chain BB27 - 178
3X-RAY DIFFRACTION3chain CC27 - 178
4X-RAY DIFFRACTION4chain DD27 - 178
5X-RAY DIFFRACTION5chain EE27 - 178
6X-RAY DIFFRACTION6chain FF27 - 178
7X-RAY DIFFRACTION7chain GG27 - 178
8X-RAY DIFFRACTION8chain HH27 - 178
9X-RAY DIFFRACTION9chain II27 - 178
10X-RAY DIFFRACTION10chain JJ27 - 178
11X-RAY DIFFRACTION11chain KK27 - 178
12X-RAY DIFFRACTION12chain LL27 - 178
13X-RAY DIFFRACTION13chain MM27 - 178
14X-RAY DIFFRACTION14chain NN27 - 178
15X-RAY DIFFRACTION15chain OO27 - 178
16X-RAY DIFFRACTION16chain PP27 - 178
17X-RAY DIFFRACTION17chain QQ27 - 178
18X-RAY DIFFRACTION18chain RR27 - 178
19X-RAY DIFFRACTION19chain SS27 - 178
20X-RAY DIFFRACTION20chain TT27 - 178
21X-RAY DIFFRACTION21chain UU3 - 157
22X-RAY DIFFRACTION22chain VV3 - 157
23X-RAY DIFFRACTION23chain WW3 - 157
24X-RAY DIFFRACTION24chain XX3 - 157
25X-RAY DIFFRACTION25chain YY3 - 157
26X-RAY DIFFRACTION26chain ZZ3 - 157
27X-RAY DIFFRACTION27chain aa3 - 157
28X-RAY DIFFRACTION28chain bb3 - 157
29X-RAY DIFFRACTION29chain cc3 - 157
30X-RAY DIFFRACTION30chain dd3 - 157
31X-RAY DIFFRACTION31chain ee3 - 157
32X-RAY DIFFRACTION32chain ff3 - 157
33X-RAY DIFFRACTION33chain gg3 - 157
34X-RAY DIFFRACTION34chain hh3 - 157
35X-RAY DIFFRACTION35chain ii3 - 157
36X-RAY DIFFRACTION36chain jj3 - 157
37X-RAY DIFFRACTION37chain kk3 - 157
38X-RAY DIFFRACTION38chain ll3 - 157
39X-RAY DIFFRACTION39chain mm3 - 157
40X-RAY DIFFRACTION40chain nn3 - 157

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