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Basic information

Entry
Database: PDB / ID: 5im4
TitleCrystal structure of designed two-component self-assembling icosahedral cage I52-32
Components
  • 6,7-dimethyl-8-ribityllumazine synthaseLumazine synthase
  • Phosphotransferase system, mannose/fructose-specific component IIAPEP group translocation
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


phosphoenolpyruvate-dependent sugar phosphotransferase system / transferase activity / integral component of membrane
Phosphotransferase system, mannose-type IIA component / PTS system mannose/sorbose specific IIA subunit / Phosphotransferase system, mannose-type IIA component superfamily / PTS system fructose IIA component / PTS_EIIA type-4 domain profile.
un:a0a0a3cui3: / Phosphotransferase system, mannose/fructose-specific component IIA
Biological speciesCandida albicans P37005 (yeast)
Caldanaerobacter subterraneus subsp. tengcongensis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 3.5 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.
Validation Report
SummaryFull reportAbout validation report
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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: 6,7-dimethyl-8-ribityllumazine synthase
E: 6,7-dimethyl-8-ribityllumazine synthase
C: 6,7-dimethyl-8-ribityllumazine synthase
B: 6,7-dimethyl-8-ribityllumazine synthase
D: 6,7-dimethyl-8-ribityllumazine synthase
F: Phosphotransferase system, mannose/fructose-specific component IIA
H: Phosphotransferase system, mannose/fructose-specific component IIA
G: Phosphotransferase system, mannose/fructose-specific component IIA
I: Phosphotransferase system, mannose/fructose-specific component IIA
J: Phosphotransferase system, mannose/fructose-specific component IIA
K: 6,7-dimethyl-8-ribityllumazine synthase
L: 6,7-dimethyl-8-ribityllumazine synthase
N: 6,7-dimethyl-8-ribityllumazine synthase
M: 6,7-dimethyl-8-ribityllumazine synthase
O: 6,7-dimethyl-8-ribityllumazine synthase
P: Phosphotransferase system, mannose/fructose-specific component IIA
Q: Phosphotransferase system, mannose/fructose-specific component IIA
S: Phosphotransferase system, mannose/fructose-specific component IIA
R: Phosphotransferase system, mannose/fructose-specific component IIA
T: Phosphotransferase system, mannose/fructose-specific component IIA
U: 6,7-dimethyl-8-ribityllumazine synthase
V: 6,7-dimethyl-8-ribityllumazine synthase
X: 6,7-dimethyl-8-ribityllumazine synthase
W: 6,7-dimethyl-8-ribityllumazine synthase
Y: 6,7-dimethyl-8-ribityllumazine synthase
b: Phosphotransferase system, mannose/fructose-specific component IIA
d: Phosphotransferase system, mannose/fructose-specific component IIA
c: Phosphotransferase system, mannose/fructose-specific component IIA
Z: Phosphotransferase system, mannose/fructose-specific component IIA
a: Phosphotransferase system, mannose/fructose-specific component IIA
e: 6,7-dimethyl-8-ribityllumazine synthase
f: 6,7-dimethyl-8-ribityllumazine synthase
h: 6,7-dimethyl-8-ribityllumazine synthase
g: 6,7-dimethyl-8-ribityllumazine synthase
i: 6,7-dimethyl-8-ribityllumazine synthase
j: Phosphotransferase system, mannose/fructose-specific component IIA
k: Phosphotransferase system, mannose/fructose-specific component IIA
m: Phosphotransferase system, mannose/fructose-specific component IIA
l: Phosphotransferase system, mannose/fructose-specific component IIA
n: Phosphotransferase system, mannose/fructose-specific component IIA


Theoretical massNumber of molelcules
Total (without water)665,30240
Polymers665,30240
Non-polymers00
Water0
1
A: 6,7-dimethyl-8-ribityllumazine synthase
E: 6,7-dimethyl-8-ribityllumazine synthase
C: 6,7-dimethyl-8-ribityllumazine synthase
B: 6,7-dimethyl-8-ribityllumazine synthase
D: 6,7-dimethyl-8-ribityllumazine synthase
F: Phosphotransferase system, mannose/fructose-specific component IIA
H: Phosphotransferase system, mannose/fructose-specific component IIA
G: Phosphotransferase system, mannose/fructose-specific component IIA
I: Phosphotransferase system, mannose/fructose-specific component IIA
J: Phosphotransferase system, mannose/fructose-specific component IIA
K: 6,7-dimethyl-8-ribityllumazine synthase
L: 6,7-dimethyl-8-ribityllumazine synthase
N: 6,7-dimethyl-8-ribityllumazine synthase
M: 6,7-dimethyl-8-ribityllumazine synthase
O: 6,7-dimethyl-8-ribityllumazine synthase
P: Phosphotransferase system, mannose/fructose-specific component IIA
Q: Phosphotransferase system, mannose/fructose-specific component IIA
S: Phosphotransferase system, mannose/fructose-specific component IIA
R: Phosphotransferase system, mannose/fructose-specific component IIA
T: Phosphotransferase system, mannose/fructose-specific component IIA
U: 6,7-dimethyl-8-ribityllumazine synthase
V: 6,7-dimethyl-8-ribityllumazine synthase
X: 6,7-dimethyl-8-ribityllumazine synthase
W: 6,7-dimethyl-8-ribityllumazine synthase
Y: 6,7-dimethyl-8-ribityllumazine synthase
b: Phosphotransferase system, mannose/fructose-specific component IIA
d: Phosphotransferase system, mannose/fructose-specific component IIA
c: Phosphotransferase system, mannose/fructose-specific component IIA
Z: Phosphotransferase system, mannose/fructose-specific component IIA
a: Phosphotransferase system, mannose/fructose-specific component IIA
e: 6,7-dimethyl-8-ribityllumazine synthase
f: 6,7-dimethyl-8-ribityllumazine synthase
h: 6,7-dimethyl-8-ribityllumazine synthase
g: 6,7-dimethyl-8-ribityllumazine synthase
i: 6,7-dimethyl-8-ribityllumazine synthase
j: Phosphotransferase system, mannose/fructose-specific component IIA
k: Phosphotransferase system, mannose/fructose-specific component IIA
m: Phosphotransferase system, mannose/fructose-specific component IIA
l: Phosphotransferase system, mannose/fructose-specific component IIA
n: Phosphotransferase system, mannose/fructose-specific component IIA

A: 6,7-dimethyl-8-ribityllumazine synthase
E: 6,7-dimethyl-8-ribityllumazine synthase
C: 6,7-dimethyl-8-ribityllumazine synthase
B: 6,7-dimethyl-8-ribityllumazine synthase
D: 6,7-dimethyl-8-ribityllumazine synthase
F: Phosphotransferase system, mannose/fructose-specific component IIA
H: Phosphotransferase system, mannose/fructose-specific component IIA
G: Phosphotransferase system, mannose/fructose-specific component IIA
I: Phosphotransferase system, mannose/fructose-specific component IIA
J: Phosphotransferase system, mannose/fructose-specific component IIA
K: 6,7-dimethyl-8-ribityllumazine synthase
L: 6,7-dimethyl-8-ribityllumazine synthase
N: 6,7-dimethyl-8-ribityllumazine synthase
M: 6,7-dimethyl-8-ribityllumazine synthase
O: 6,7-dimethyl-8-ribityllumazine synthase
P: Phosphotransferase system, mannose/fructose-specific component IIA
Q: Phosphotransferase system, mannose/fructose-specific component IIA
S: Phosphotransferase system, mannose/fructose-specific component IIA
R: Phosphotransferase system, mannose/fructose-specific component IIA
T: Phosphotransferase system, mannose/fructose-specific component IIA
U: 6,7-dimethyl-8-ribityllumazine synthase
V: 6,7-dimethyl-8-ribityllumazine synthase
X: 6,7-dimethyl-8-ribityllumazine synthase
W: 6,7-dimethyl-8-ribityllumazine synthase
Y: 6,7-dimethyl-8-ribityllumazine synthase
b: Phosphotransferase system, mannose/fructose-specific component IIA
d: Phosphotransferase system, mannose/fructose-specific component IIA
c: Phosphotransferase system, mannose/fructose-specific component IIA
Z: Phosphotransferase system, mannose/fructose-specific component IIA
a: Phosphotransferase system, mannose/fructose-specific component IIA
e: 6,7-dimethyl-8-ribityllumazine synthase
f: 6,7-dimethyl-8-ribityllumazine synthase
h: 6,7-dimethyl-8-ribityllumazine synthase
g: 6,7-dimethyl-8-ribityllumazine synthase
i: 6,7-dimethyl-8-ribityllumazine synthase
j: Phosphotransferase system, mannose/fructose-specific component IIA
k: Phosphotransferase system, mannose/fructose-specific component IIA
m: Phosphotransferase system, mannose/fructose-specific component IIA
l: Phosphotransferase system, mannose/fructose-specific component IIA
n: Phosphotransferase system, mannose/fructose-specific component IIA

A: 6,7-dimethyl-8-ribityllumazine synthase
E: 6,7-dimethyl-8-ribityllumazine synthase
C: 6,7-dimethyl-8-ribityllumazine synthase
B: 6,7-dimethyl-8-ribityllumazine synthase
D: 6,7-dimethyl-8-ribityllumazine synthase
F: Phosphotransferase system, mannose/fructose-specific component IIA
H: Phosphotransferase system, mannose/fructose-specific component IIA
G: Phosphotransferase system, mannose/fructose-specific component IIA
I: Phosphotransferase system, mannose/fructose-specific component IIA
J: Phosphotransferase system, mannose/fructose-specific component IIA
K: 6,7-dimethyl-8-ribityllumazine synthase
L: 6,7-dimethyl-8-ribityllumazine synthase
N: 6,7-dimethyl-8-ribityllumazine synthase
M: 6,7-dimethyl-8-ribityllumazine synthase
O: 6,7-dimethyl-8-ribityllumazine synthase
P: Phosphotransferase system, mannose/fructose-specific component IIA
Q: Phosphotransferase system, mannose/fructose-specific component IIA
S: Phosphotransferase system, mannose/fructose-specific component IIA
R: Phosphotransferase system, mannose/fructose-specific component IIA
T: Phosphotransferase system, mannose/fructose-specific component IIA
U: 6,7-dimethyl-8-ribityllumazine synthase
V: 6,7-dimethyl-8-ribityllumazine synthase
X: 6,7-dimethyl-8-ribityllumazine synthase
W: 6,7-dimethyl-8-ribityllumazine synthase
Y: 6,7-dimethyl-8-ribityllumazine synthase
b: Phosphotransferase system, mannose/fructose-specific component IIA
d: Phosphotransferase system, mannose/fructose-specific component IIA
c: Phosphotransferase system, mannose/fructose-specific component IIA
Z: Phosphotransferase system, mannose/fructose-specific component IIA
a: Phosphotransferase system, mannose/fructose-specific component IIA
e: 6,7-dimethyl-8-ribityllumazine synthase
f: 6,7-dimethyl-8-ribityllumazine synthase
h: 6,7-dimethyl-8-ribityllumazine synthase
g: 6,7-dimethyl-8-ribityllumazine synthase
i: 6,7-dimethyl-8-ribityllumazine synthase
j: Phosphotransferase system, mannose/fructose-specific component IIA
k: Phosphotransferase system, mannose/fructose-specific component IIA
m: Phosphotransferase system, mannose/fructose-specific component IIA
l: Phosphotransferase system, mannose/fructose-specific component IIA
n: Phosphotransferase system, mannose/fructose-specific component IIA


Theoretical massNumber of molelcules
Total (without water)1,995,905120
Polymers1,995,905120
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_455-y-1,x-y,z1
crystal symmetry operation3_445-x+y-1,-x-1,z1
Buried area277030 Å2
ΔGint-2400 kcal/mol
Surface area633010 Å2
MethodPISA
Unit cell
γ
α
β
Length a, b, c (Å)258.820, 258.820, 641.730
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))
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11chain A
21chain B
31chain C
41chain D
51chain E
61chain K
71chain L
81chain M
91chain N
101chain O
111chain U
121chain V
131chain W
141chain X
151chain Y
161chain e
171chain f
181chain g
191chain h
201chain i
12chain F
22chain G
32chain H
42chain I
52chain J
62chain P
72chain Q
82chain R
92chain S
102chain T
112chain Z
122chain a
132chain b
142chain c
152chain d
162chain j
172chain k
182chain l
192chain m
202chain n

NCS domain segments:

Component-ID: 1

Dom-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
11chain AA11 - 167
21chain BB11 - 167
31chain CC11 - 167
41chain DD12 - 165
51chain EE11 - 165
61chain KK11 - 165
71chain LL11 - 166
81chain MM12 - 167
91chain NN13 - 165
101chain OO11 - 165
111chain UU11 - 165
121chain VV11 - 165
131chain WW13 - 165
141chain XX12 - 165
151chain YY11 - 165
161chain ee11 - 165
171chain ff11 - 165
181chain gg11 - 165
191chain hh11 - 165
201chain ii13 - 166
12chain FF1 - 131
22chain GG1 - 131
32chain HH1 - 131
42chain II1 - 131
52chain JJ1 - 131
62chain PP1 - 131
72chain QQ1 - 131
82chain RR1 - 131
92chain SS1 - 131
102chain TT1 - 131
112chain ZZ1 - 131
122chain aa1 - 131
132chain bb1 - 131
142chain cc1 - 131
152chain dd1 - 131
162chain jj1 - 131
172chain kk1 - 131
182chain ll1 - 131
192chain mm1 - 131
202chain nn1 - 131

NCS ensembles:
ID
1
2
Details120-mer icosahedral cage according to gel filtration, transmission electron microscopy, small-angle X-ray scattering

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Components

#1: Protein/peptide
6,7-dimethyl-8-ribityllumazine synthase / Lumazine synthase / DMRL synthase


Mass: 18101.053 Da / Num. of mol.: 20
Fragment: 6,7-dimethyl-8-ribityllumazine synthase residues 12-164
Mutation: R29L, K30E, D33A, V40I, E50A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Candida albicans P37005 (yeast) / Gene: MEU_00538 / Plasmid: pET28b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: A0A0A3CUI3, 6,7-dimethyl-8-ribityllumazine synthase
#2: Protein/peptide
Phosphotransferase system, mannose/fructose-specific component IIA / PEP group translocation


Mass: 15164.035 Da / Num. of mol.: 20
Fragment: Phosphotransferase system, mannose/fructose-specifc component IIA
Mutation: V45K, R47A, E51M, K52R, K55I, E56A, Q59A, S81E, E85T, Y86F
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Caldanaerobacter subterraneus subsp. tengcongensis (strain DSM 15242 / JCM 11007 / NBRC 100824 / MB4) (bacteria)
Strain: DSM 15242 / JCM 11007 / NBRC 100824 / MB4 / Gene: ManX, TTE0192 / Plasmid: pET28b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q8RD55

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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: 6.22 Å3/Da / Density % sol: 80.22 %
Crystal growTemperature: 298 K / Method: vapor diffusion, hanging drop / pH: 8 / Details: 0.17 M potassium sodium tartrate tetrahydrate

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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: 3.5→213.9 Å / Num. obs: 200420 / % possible obs: 99.1 % / Observed criterion σ(I): -3 / Redundancy: 3.6 % / Biso Wilson estimate: 104.79 Å2 / CC1/2: 0.991 / Rmerge(I) obs: 0.132 / Net I/σ(I): 7.31
Reflection shell

Diffraction-ID: 1

Resolution (Å)Rmerge(I) obsMean I/σ(I) obs% possible all
3.5-3.590.6741.997.5
3.59-3.690.5032.5499.5
3.69-3.80.4272.9799.7
3.8-3.910.3343.6999.7
3.91-4.040.2764.2699.2
4.04-4.180.2085.2598.3
4.18-4.340.1826.4199.8
4.34-4.520.157.5699.6
4.52-4.720.1288.6699.5
4.72-4.950.1258.6799.5
4.95-5.220.1218.7299.4
5.22-5.530.1148.8397.7
5.53-5.910.129.1799.8
5.91-6.390.1228.8599.8
6.39-70.10210.6399.5
7-7.820.08312.3798.8
7.82-9.030.06715.9697.6
9.03-11.070.06318.6999.5
11.07-15.650.06117.3798.7
15.65-213.90.05918.9696.5

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Phasing

PhasingMethod: molecular replacement
Phasing MRModel details: Phaser MODE: MR_AUTO
Highest resolutionLowest resolution
Rotation7.84 Å84.85 Å
Translation7.84 Å84.85 Å

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Processing

Software
NameVersionClassification
XSCALEdata scaling
PHASER2.5.6phasing
PHENIXrefinement
PDB_EXTRACT3.2data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: Rosetta design generated based on the PDB files 2jfb and 3lfh, but with differences
Resolution: 3.5→110.724 Å / SU ML: 0.46 / Cross valid method: FREE R-VALUE / σ(F): 1.93 / Phase error: 24.59
RfactorNum. reflection% reflection
Rfree0.2334 20026 10 %
Rwork0.2269 --
Obs0.2275 200301 99.05 %
Solvent computationShrinkage radii: 0.8 Å / VDW probe radii: 1.1 Å
Displacement parametersBiso max: 267.6 Å2 / Biso mean: 103.0777 Å2 / Biso min: 39.53 Å2
Refinement stepCycle: final / Resolution: 3.5→110.724 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms40538 0 0 0 40538
Num. residues----5302
Refine LS restraints

Refinement-ID: X-RAY DIFFRACTION

TypeDev idealNumber
f_bond_d0.00841060
f_angle_d1.07155299
f_chiral_restr0.0686734
f_plane_restr0.0036845
f_dihedral_angle_d13.23715193
Refine LS restraints NCS

Refinement-ID: X-RAY DIFFRACTION / Rms: 7.85 / Type: TORSIONAL

Ens-IDDom-IDAuth asym-IDNumber
11A12541
12B12541
13C12541
14D12541
15E12541
16K12541
17L12541
18M12541
19N12541
110O12541
111U12541
112V12541
113W12541
114X12541
115Y12541
116e12541
117f12541
118g12541
119h12541
120i12541
21F12656
22G12656
23H12656
24I12656
25J12656
26P12656
27Q12656
28R12656
29S12656
210T12656
211Z12656
212a12656
213b12656
214c12656
215d12656
216j12656
217k12656
218l12656
219m12656
220n12656
LS refinement shell

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

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
3.4992-3.53890.38976370.40245738573895
3.5389-3.58060.3826680.352560136681100
3.5806-3.62430.32476820.316161346816100
3.6243-3.67010.32066600.30325941660199
3.6701-3.71840.31256760.300660886764100
3.7184-3.76940.31256680.295960136681100
3.7694-3.82320.29326690.283860236692100
3.8232-3.88030.26426730.26560516724100
3.8803-3.94090.28026750.2636080675599
3.9409-4.00550.27416690.27256022669199
4.0055-4.07460.2626630.25665967663098
4.0746-4.14870.25996600.24745935659598
4.1487-4.22850.24936750.239360756750100
4.2285-4.31480.22896730.232360596732100
4.3148-4.40860.22886710.206360436714100
4.4086-4.51120.22776660.214559866652100
4.5112-4.6240.22746760.2086088676499
4.624-4.7490.22276660.21435998666499
4.749-4.88880.22336720.20736046671899
4.8888-5.04660.23746720.226960416713100
5.0466-5.2270.23176700.22486032670299
5.227-5.43620.21646550.21895895655097
5.4362-5.68360.22096700.21696035670599
5.6836-5.98330.24016730.22960546727100
5.9833-6.35810.24796720.247160516723100
6.3581-6.8490.22996730.222260506723100
6.849-7.5380.21496670.20786003667099
7.538-8.62850.16796560.16225910656697
8.6285-10.86950.13536730.13526040671399
10.8695-110.77990.24456460.25185864651097
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
13.9988-1.4771-0.69252.73931.12322.43120.14390.234-0.0096-0.0815-0.09180.2247-0.11720.0434-00.66920.0811-0.22820.6411-0.06590.89-165.1781-145.226874.6009
24.20451.59411.11763.22591.3732.059-0.00040.05720.0611-0.1661-0.12970.1471-0.02790.0989-00.56810.1248-0.06330.4352-0.0040.7308-159.0149-125.088190.4204
33.9116-0.8982-0.91192.44721.4392.0770.05310.13780.3892-0.2482-0.030.0986-0.0068-0.1348-00.6355-0.0391-0.00370.37190.03760.5811-133.1464-125.431694.4577
42.6114-0.198-0.25823.51792.02723.05160.1058-0.03390.0692-0.4097-0.0115-0.1706-0.1817-0.080900.63140.01410.0450.51560.01160.5226-123.3838-145.721880.6977
55.27370.38371.59122.39220.0142.9482-0.00590.3023-0.0354-0.2108-0.02160.249-0.05550.1217-00.6640.0864-0.09390.5628-0.0730.4997-143.1033-157.505568.4099
63.86-1.51492.81011.4434-1.31480.8776-0.1356-0.7465-0.33880.09310.3848-0.0024-0.1036-0.49910.00040.78880.2112-0.20711.1449-0.00210.9442-192.5244-134.851466.8719
71.86230.4901-0.42535.23150.65380.3691-0.0081-0.0097-0.24560.51170.00640.02630.19170.0930.00070.89640.2462-0.1520.5015-0.04760.9655-163.2008-96.9853100.3088
83.24363.75330.07222.43860.4210.89420.175-0.1779-0.39180.0166-0.1152-0.3608-0.07890.01310.00460.6321-0.1351-0.01250.40480.05591.0374-106.72-111.418199.1953
93.396-0.9671-2.44450.33150.89263.0705-0.5972-0.324-0.23780.13480.25380.11430.23460.261-0.0970.77930.05790.35540.6236-0.02750.7388-100.9546-158.354664.5599
100.84760.16741.98491.60311.70124.48650.1639-0.20410.10170.38460.0081-0.19730.5393-0.46640.00060.9721-0.1366-0.07891.0674-0.1420.6945-154.004-172.66444.7862
111.7796-0.93840.14984.6052-0.80472.1890.0492-0.00970.11980.0172-0.0791-0.05860.1617-0.039200.683-0.01840.03860.6504-0.01040.5462-235.2057-112.6276-6.4645
121.4503-0.55270.53054.85351.25283.4588-0.11-0.15510.1926-0.08230.08-0.43180.01760.0317-00.6318-0.0673-0.08040.68520.0010.6614-240.4916-88.88232.8913
132.021-0.59470.73693.3154-0.69765.1075-0.0309-0.08160.08990.0462-0.0805-0.1084-0.03790.437600.66980.0266-0.20110.7513-0.08230.6801-235.1324-88.973428.5814
143.5695-1.050.56134.11820.70441.3709-0.21420.06850.02710.09030.0347-0.15730.0136-0.096500.75210.145-0.12850.8449-0.0430.6796-226.7759-113.160234.8446
151.43810.09721.16862.6161.72563.8850.02430.04730.0187-0.0376-0.0047-0.30390.145-0.0326-00.74320.11410.04420.7484-0.02350.6938-227.3158-127.856413.5469
16-0.02841.6873-0.27061.1492-1.33774.96260.089-0.01690.06010.17870.15260.03970.0546-0.71960.00040.82730.12740.18471.06760.04860.5543-234.7764-105.0006-35.7501
170.22160.70070.43114.9771-2.02910.12010.0523-0.07980.0456-0.12040.15680.6134-0.10450.21260.00070.847-0.07590.04070.75040.05280.9724-241.4411-58.7698-0.3303
182.14751.12912.08381.92362.50692.12260.2319-0.28150.01280.0031-0.32180.04570.2354-0.5491-0.00070.9922-0.1478-0.19951.0283-0.14790.7724-225.7223-74.949253.5626
193.4003-2.31471.55760.1636-0.96930.98670.1157-0.1608-0.3653-0.24010.18070.2131-0.0904-0.34910.00010.89160.0994-0.34940.94940.03121.1036-209.4754-130.940351.7849
201.8568-2.5339-2.89753.21451.45271.8536-0.03450.074-0.00510.1436-0.08430.26680.0027-0.0339-00.72730.1537-0.06670.7384-0.04290.752-214.6689-149.5652-3.5311
213.5864-0.06460.88983.6676-1.34792.15020.0768-0.24220.10740.29050.0337-0.0119-0.1561-0.1054-00.5820.0923-0.0490.6035-0.06850.4784-60.7199-113.3174-86.4542
225.82070.71490.97253.5197-1.02131.8554-0.2097-0.17040.24040.02490.20130.0241-0.165-0.369-0.00010.4280.1002-0.00150.483-0.03130.5597-77.3788-100.2077-101.8125
232.86931.104-0.04724.0935-1.01041.33270.0133-0.08630.04580.0864-0.06190.11180.0737-0.258100.45440.0090.04610.76150.09470.6424-98.3037-115.35-105.6594
242.4044-0.70690.77093.1307-1.5242.67780.0568-0.2381-0.07050.27690.06720.19140.0096-0.077500.6614-0.12890.00710.75650.13510.6931-94.7075-137.6617-92.7987
252.52841.56890.94532.36491.20222.01360.2194-0.33220.02860.2118-0.04350.04090.1028-0.106300.6962-0.0267-0.03130.71150.14360.616-71.8863-136.2203-80.2802
261.1904-1.16022.87890.38160.87534.14250.27790.30750.12550.0449-0.08120.0950.30040.50730.00270.847-0.0056-0.0481.13890.29430.6276-54.0902-142.994-56.8654
272.25422.31781.73133.68752.58371.4922-0.18520.153-0.1979-0.28730.2419-0.0982-0.23590.1369-00.9129-0.0699-0.130.7989-0.10780.6182-43.3896-89.7024-78.7933
281.5423-1.8513-0.04884.077-0.9871-0.05520.3045-0.064-0.0901-0.4616-0.25120.00580.048-0.02860.00010.90280.2223-0.1350.5718-0.07720.8067-89.026-74.3784-111.6983
294.9055-0.37020.1266-0.8083-1.28791.1274-0.04340.4335-0.37840.04170.0310.0597-0.12840.15990.00090.417-0.0055-0.02280.9174-0.05371.0525-128.0269-118.0463-110.5674
300.35882.8246-1.36732.238-1.47041.7351-0.4314-0.1313-0.1637-0.3790.0845-0.16640.24510.0395-0.00290.9537-0.08290.21010.92980.27661.0997-106.3293-160.5701-76.7873
313.12491.8219-0.5562.8544-0.61871.3515-0.027-0.0985-0.24770.09320.05220.06460.06190.114-00.8503-0.0413-0.00380.65240.03360.6135-207.66646.1969-5.6169
322.88421.09311.35792.74780.09923.82910.05680.0236-0.26520.0803-0.1252-0.1228-0.03340.0341-00.8108-0.06360.10350.6417-0.03250.8184-222.9645-12.8974-15.0734
333.50762.0388-1.3691.588-1.11414.6822-0.1040.243-0.04860.0771-0.0203-0.00060.22970.017700.793-0.02130.11940.7116-0.18930.7855-218.9312-14.6479-40.9912
342.82921.55150.81954.04290.9560.8457-0.16740.1524-0.1229-0.01970.1613-0.0480.04090.1732-00.5869-0.00510.12420.817-0.10220.5683-200.20842.715-47.3064
352.41521.3310.55892.6634-0.07784.8776-0.00420.0287-0.19510.06410.1443-0.1093-0.01890.096600.6313-0.02240.01370.7124-0.02680.6328-193.29915.4437-25.407
360.0943-0.0524-0.01291.942-1.02224.911-0.0412-0.0351-0.1605-0.16360.20450.0317-0.4555-0.598300.9175-0.0169-0.03861.0420.20420.6685-210.2586-1.152123.6346
370.92831.2588-1.24595.0744-1.2865-0.11710.01730.08030.1928-0.36350.2620.3592-0.03220.0785-01.033-0.1724-0.10210.81360.08771.0083-237.0466-39.3604-11.4843
380.6185-0.2839-1.15832.15682.98062.71130.2454-0.1359-0.2916-0.4161-0.47240.0285-0.5494-0.4416-0.00291.19260.08930.11950.7396-0.22180.8244-216.0973-31.8357-65.7242
395.22570.4256-2.2893-0.4949-0.23791.90250.13560.09180.4590.27040.02580.1007-0.0513-0.3183-00.7838-0.02720.27950.8533-0.09750.8421-176.37211.0729-63.8662
403.36172.13682.9491.32380.41511.40640.0521-0.34390.0343-0.0334-0.16120.06910.0293-0.2592-00.61240.00010.04290.9821-0.09230.7487-172.850629.8686-8.6659
Refinement TLS group

Refinement-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
11chain AA11 - 167
22chain BB11 - 167
33chain CC11 - 167
44chain DD12 - 165
55chain EE11 - 165
66chain FF1 - 131
77chain GG1 - 131
88chain HH1 - 131
99chain II1 - 131
1010chain JJ1 - 131
1111chain KK11 - 165
1212chain LL11 - 166
1313chain MM12 - 167
1414chain NN13 - 165
1515chain OO11 - 165
1616chain PP1 - 131
1717chain QQ1 - 131
1818chain RR1 - 131
1919chain SS1 - 131
2020chain TT1 - 131
2121chain UU11 - 165
2222chain VV11 - 165
2323chain WW13 - 165
2424chain XX12 - 165
2525chain YY11 - 165
2626chain ZZ1 - 131
2727chain aa1 - 131
2828chain bb1 - 131
2929chain cc1 - 131
3030chain dd1 - 131
3131chain ee11 - 165
3232chain ff11 - 165
3333chain gg11 - 165
3434chain hh11 - 165
3535chain ii13 - 166
3636chain jj1 - 131
3737chain kk1 - 131
3838chain ll1 - 131
3939chain mm1 - 131
4040chain nn1 - 131

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