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- PDB-4ind: The Triple Jelly Roll Fold and Turret Assembly in an Archaeal Virus -

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Basic information

Entry
Database: PDB / ID: 4ind
TitleThe Triple Jelly Roll Fold and Turret Assembly in an Archaeal Virus
ComponentsC381 turret protein
KeywordsVIRAL PROTEIN / STIV / jelly roll / turret / archaeal virus / C381 / Sulfolobus turreted icosahedral virus
Function / homologyJelly Rolls - #1310 / Jelly Rolls - #1320 / Jelly Rolls - #1330 / Jelly Rolls / Sandwich / Mainly Beta / DIHYDROGENPHOSPHATE ION / Uncharacterized protein
Function and homology information
Biological speciesSulfolobus turreted icosahedral virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 1.8 Å
AuthorsEilers, B.J. / Kraft, D. / Burgess, M.C. / Young, M.J. / Lawrence, C.M.
CitationJournal: To be Published
Title: The Triple Jelly Roll Fold and Turret Assembly in an Archaeal Virus
Authors: Eilers, B.J. / Kraft, D. / Burgess, M.C. / Young, M.J. / Lawrence, C.M.
History
DepositionJan 4, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jan 23, 2013Provider: repository / Type: Initial release
Revision 1.1Nov 15, 2017Group: Refinement description / Category: software / Item: _software.name
Revision 1.2Feb 28, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / struct_ncs_dom_lim / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: C381 turret protein
B: C381 turret protein
C: C381 turret protein
D: C381 turret protein
E: C381 turret protein
F: C381 turret protein
G: C381 turret protein
H: C381 turret protein
I: C381 turret protein
J: C381 turret protein
K: C381 turret protein
L: C381 turret protein
M: C381 turret protein
N: C381 turret protein
O: C381 turret protein
P: C381 turret protein
Q: C381 turret protein
R: C381 turret protein
S: C381 turret protein
T: C381 turret protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)856,53280
Polymers850,71320
Non-polymers5,81960
Water81,4284520
1
A: C381 turret protein
B: C381 turret protein
C: C381 turret protein
D: C381 turret protein
E: C381 turret protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)214,13320
Polymers212,6785
Non-polymers1,45515
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area27880 Å2
ΔGint-5 kcal/mol
Surface area60630 Å2
MethodPISA
2
F: C381 turret protein
G: C381 turret protein
H: C381 turret protein
I: C381 turret protein
J: C381 turret protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)214,13320
Polymers212,6785
Non-polymers1,45515
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area27920 Å2
ΔGint-6 kcal/mol
Surface area60580 Å2
MethodPISA
3
K: C381 turret protein
L: C381 turret protein
M: C381 turret protein
N: C381 turret protein
O: C381 turret protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)214,13320
Polymers212,6785
Non-polymers1,45515
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area27940 Å2
ΔGint-6 kcal/mol
Surface area60520 Å2
MethodPISA
4
P: C381 turret protein
Q: C381 turret protein
R: C381 turret protein
S: C381 turret protein
T: C381 turret protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)214,13320
Polymers212,6785
Non-polymers1,45515
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area27960 Å2
ΔGint-6 kcal/mol
Surface area60580 Å2
MethodPISA
Unit cell
Length a, b, c (Å)81.774, 166.999, 186.975
Angle α, β, γ (deg.)81.840, 82.170, 81.440
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11chain A and (resseq 6:188 or resseq 195:205 or resseq...
21chain B and (resseq 6:188 or resseq 195:205 or resseq...
31chain C and (resseq 6:188 or resseq 195:205 or resseq...
41chain D and (resseq 6:188 or resseq 195:205 or resseq...
51chain E and (resseq 6:188 or resseq 195:205 or resseq...
61chain F and (resseq 6:188 or resseq 195:205 or resseq...
71chain G and (resseq 6:188 or resseq 195:205 or resseq...
81chain H and (resseq 6:188 or resseq 195:205 or resseq...
91chain I and (resseq 6:188 or resseq 195:205 or resseq...
101chain J and (resseq 6:188 or resseq 195:205 or resseq...
111chain K and (resseq 6:188 or resseq 195:205 or resseq...
121chain L and (resseq 6:188 or resseq 195:205 or resseq...
131chain M and (resseq 6:188 or resseq 195:205 or resseq...
141chain N and (resseq 6:188 or resseq 195:205 or resseq...
151chain O and (resseq 6:188 or resseq 195:205 or resseq...
161chain P and (resseq 6:188 or resseq 195:205 or resseq...
171chain Q and (resseq 6:188 or resseq 195:205 or resseq...
181chain R and (resseq 6:188 or resseq 195:205 or resseq...
191chain S and (resseq 6:188 or resseq 195:205 or resseq...
201chain T and (resseq 6:188 or resseq 195:205 or resseq...

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11LEULEUASNASNchain 'A' and (resseq 6:188 or resseq 195:205 or resseq...AA6 - 1886 - 188
12THRTHRSERSERchain 'A' and (resseq 6:188 or resseq 195:205 or resseq...AA195 - 205195 - 205
13ALAALAHISHISchain 'A' and (resseq 6:188 or resseq 195:205 or resseq...AA207 - 383207 - 383
21LEULEUASNASNchain 'B' and (resseq 6:188 or resseq 195:205 or resseq...BB6 - 1886 - 188
22THRTHRSERSERchain 'B' and (resseq 6:188 or resseq 195:205 or resseq...BB195 - 205195 - 205
23ALAALAHISHISchain 'B' and (resseq 6:188 or resseq 195:205 or resseq...BB207 - 383207 - 383
31LEULEUASNASNchain 'C' and (resseq 6:188 or resseq 195:205 or resseq...CC6 - 1886 - 188
32THRTHRSERSERchain 'C' and (resseq 6:188 or resseq 195:205 or resseq...CC195 - 205195 - 205
33ALAALAHISHISchain 'C' and (resseq 6:188 or resseq 195:205 or resseq...CC207 - 383207 - 383
41LEULEUASNASNchain 'D' and (resseq 6:188 or resseq 195:205 or resseq...DD6 - 1886 - 188
42THRTHRSERSERchain 'D' and (resseq 6:188 or resseq 195:205 or resseq...DD195 - 205195 - 205
43ALAALAHISHISchain 'D' and (resseq 6:188 or resseq 195:205 or resseq...DD207 - 383207 - 383
51LEULEUASNASNchain 'E' and (resseq 6:188 or resseq 195:205 or resseq...EE6 - 1886 - 188
52THRTHRSERSERchain 'E' and (resseq 6:188 or resseq 195:205 or resseq...EE195 - 205195 - 205
53ALAALAHISHISchain 'E' and (resseq 6:188 or resseq 195:205 or resseq...EE207 - 383207 - 383
61LEULEUASNASNchain 'F' and (resseq 6:188 or resseq 195:205 or resseq...FF6 - 1886 - 188
62THRTHRSERSERchain 'F' and (resseq 6:188 or resseq 195:205 or resseq...FF195 - 205195 - 205
63ALAALAHISHISchain 'F' and (resseq 6:188 or resseq 195:205 or resseq...FF207 - 383207 - 383
71LEULEUASNASNchain 'G' and (resseq 6:188 or resseq 195:205 or resseq...GG6 - 1886 - 188
72THRTHRSERSERchain 'G' and (resseq 6:188 or resseq 195:205 or resseq...GG195 - 205195 - 205
73ALAALAHISHISchain 'G' and (resseq 6:188 or resseq 195:205 or resseq...GG207 - 383207 - 383
81LEULEUASNASNchain 'H' and (resseq 6:188 or resseq 195:205 or resseq...HH6 - 1886 - 188
82THRTHRSERSERchain 'H' and (resseq 6:188 or resseq 195:205 or resseq...HH195 - 205195 - 205
83ALAALAHISHISchain 'H' and (resseq 6:188 or resseq 195:205 or resseq...HH207 - 383207 - 383
91LEULEUASNASNchain 'I' and (resseq 6:188 or resseq 195:205 or resseq...II6 - 1886 - 188
92THRTHRSERSERchain 'I' and (resseq 6:188 or resseq 195:205 or resseq...II195 - 205195 - 205
93ALAALAHISHISchain 'I' and (resseq 6:188 or resseq 195:205 or resseq...II207 - 383207 - 383
101LEULEUASNASNchain 'J' and (resseq 6:188 or resseq 195:205 or resseq...JJ6 - 1886 - 188
102THRTHRSERSERchain 'J' and (resseq 6:188 or resseq 195:205 or resseq...JJ195 - 205195 - 205
103ALAALAHISHISchain 'J' and (resseq 6:188 or resseq 195:205 or resseq...JJ207 - 383207 - 383
111LEULEUASNASNchain 'K' and (resseq 6:188 or resseq 195:205 or resseq...KK6 - 1886 - 188
112THRTHRSERSERchain 'K' and (resseq 6:188 or resseq 195:205 or resseq...KK195 - 205195 - 205
113ALAALAHISHISchain 'K' and (resseq 6:188 or resseq 195:205 or resseq...KK207 - 383207 - 383
121LEULEUASNASNchain 'L' and (resseq 6:188 or resseq 195:205 or resseq...LL6 - 1886 - 188
122THRTHRSERSERchain 'L' and (resseq 6:188 or resseq 195:205 or resseq...LL195 - 205195 - 205
123ALAALAHISHISchain 'L' and (resseq 6:188 or resseq 195:205 or resseq...LL207 - 383207 - 383
131LEULEUASNASNchain 'M' and (resseq 6:188 or resseq 195:205 or resseq...MM6 - 1886 - 188
132THRTHRSERSERchain 'M' and (resseq 6:188 or resseq 195:205 or resseq...MM195 - 205195 - 205
133ALAALAHISHISchain 'M' and (resseq 6:188 or resseq 195:205 or resseq...MM207 - 383207 - 383
141LEULEUASNASNchain 'N' and (resseq 6:188 or resseq 195:205 or resseq...NN6 - 1886 - 188
142THRTHRSERSERchain 'N' and (resseq 6:188 or resseq 195:205 or resseq...NN195 - 205195 - 205
143ALAALAHISHISchain 'N' and (resseq 6:188 or resseq 195:205 or resseq...NN207 - 383207 - 383
151LEULEUASNASNchain 'O' and (resseq 6:188 or resseq 195:205 or resseq...OO6 - 1886 - 188
152THRTHRSERSERchain 'O' and (resseq 6:188 or resseq 195:205 or resseq...OO195 - 205195 - 205
153ALAALAHISHISchain 'O' and (resseq 6:188 or resseq 195:205 or resseq...OO207 - 383207 - 383
161LEULEUASNASNchain 'P' and (resseq 6:188 or resseq 195:205 or resseq...PP6 - 1886 - 188
162THRTHRSERSERchain 'P' and (resseq 6:188 or resseq 195:205 or resseq...PP195 - 205195 - 205
163ALAALAHISHISchain 'P' and (resseq 6:188 or resseq 195:205 or resseq...PP207 - 383207 - 383
171LEULEUASNASNchain 'Q' and (resseq 6:188 or resseq 195:205 or resseq...QQ6 - 1886 - 188
172THRTHRSERSERchain 'Q' and (resseq 6:188 or resseq 195:205 or resseq...QQ195 - 205195 - 205
173ALAALAHISHISchain 'Q' and (resseq 6:188 or resseq 195:205 or resseq...QQ207 - 383207 - 383
181LEULEUASNASNchain 'R' and (resseq 6:188 or resseq 195:205 or resseq...RR6 - 1886 - 188
182THRTHRSERSERchain 'R' and (resseq 6:188 or resseq 195:205 or resseq...RR195 - 205195 - 205
183ALAALAHISHISchain 'R' and (resseq 6:188 or resseq 195:205 or resseq...RR207 - 383207 - 383
191LEULEUASNASNchain 'S' and (resseq 6:188 or resseq 195:205 or resseq...SS6 - 1886 - 188
192THRTHRSERSERchain 'S' and (resseq 6:188 or resseq 195:205 or resseq...SS195 - 205195 - 205
193ALAALAHISHISchain 'S' and (resseq 6:188 or resseq 195:205 or resseq...SS207 - 383207 - 383
201LEULEUASNASNchain 'T' and (resseq 6:188 or resseq 195:205 or resseq...TT6 - 1886 - 188
202THRTHRSERSERchain 'T' and (resseq 6:188 or resseq 195:205 or resseq...TT195 - 205195 - 205
203ALAALAHISHISchain 'T' and (resseq 6:188 or resseq 195:205 or resseq...TT207 - 383207 - 383

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Components

#1: Protein
C381 turret protein


Mass: 42535.660 Da / Num. of mol.: 20
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Sulfolobus turreted icosahedral virus / Gene: C381 / Plasmid: pDest14 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)RIL / References: UniProt: Q6Q0L3
#2: Chemical...
ChemComp-2HP / DIHYDROGENPHOSPHATE ION


Mass: 96.987 Da / Num. of mol.: 60 / Source method: obtained synthetically / Formula: H2O4P
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 4520 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 2

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Sample preparation

Crystal
IDDensity Matthews (Å3/Da)Density % sol (%)
12.9257.84
2
Crystal grow
Temperature (K)Crystal-IDMethodpHDetails
2911vapor diffusion, sitting drop4.210 mg/mL native protein, 0.1 M sodium phosphate/citric acid, pH 4.2, 30-40% PEG600, VAPOR DIFFUSION, SITTING DROP, temperature 291K
2912vapor diffusion, sitting drop4.210 mg/mL Se-Met protein, 0.1 M sodium phosphate/citric acid, pH 4.2, 30-40% PEG600, VAPOR DIFFUSION, SITTING DROP, temperature 291K

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
11001
21002
Diffraction source
SourceSiteBeamlineIDWavelength (Å)
SYNCHROTRONSSRL BL12-210.95369
SYNCHROTRONSSRL BL9-220.97893
Detector
TypeIDDetectorDateDetails
DECTRIS PILATUS 6M1PIXELAug 9, 2012Shutterless data collection, fine phi slicing experiments
MARMOSAIC 325 mm CCD2CCDJun 25, 2011Sample to detector distance: 100 to 650 mm, Maximum vertical offset: 200 mm
Radiation
IDMonochromatorProtocolMonochromatic (M) / Laue (L)Scattering typeWavelength-ID
1Liquid nitrogen-cooled double crystal Si(111)SINGLE WAVELENGTHMx-ray1
2Double crystal Si(111)SADMx-ray1
Radiation wavelength
IDWavelength (Å)Relative weight
10.953691
20.978931
ReflectionResolution: 1.76→39.19 Å / Num. all: 951878 / Num. obs: 837015 / % possible obs: 88 % / Observed criterion σ(F): 1.06 / Observed criterion σ(I): 0.34 / Redundancy: 3.6 % / Biso Wilson estimate: 29.29 Å2 / Rmerge(I) obs: 0.123 / Rsym value: 0.038 / Net I/σ(I): 6.4
Reflection shellResolution: 1.76→1.86 Å / Redundancy: 3.4 % / Mean I/σ(I) obs: 0.4 / % possible all: 63.9

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Processing

Software
NameVersionClassificationNB
PHENIX1.8.1_1168refinement
PDB_EXTRACT3.11data extraction
Blu-IceIcedata collection
XDSdata reduction
SCALAdata scaling
PHENIXphasing
RefinementMethod to determine structure: SAD / Resolution: 1.8→39.186 Å / Occupancy max: 1 / Occupancy min: 0.1 / FOM work R set: 0.8071 / SU ML: 0.26 / σ(F): 1.96 / Phase error: 26.83 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2166 38896 5.02 %RANDOM
Rwork0.1883 ---
all0.195 ---
obs0.1898 774229 86.87 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 160.3 Å2 / Biso mean: 39.3211 Å2 / Biso min: 15.9 Å2
Refinement stepCycle: LAST / Resolution: 1.8→39.186 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms58460 0 300 4520 63280
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00961000
X-RAY DIFFRACTIONf_angle_d1.1883260
X-RAY DIFFRACTIONf_chiral_restr0.0849660
X-RAY DIFFRACTIONf_plane_restr0.00410600
X-RAY DIFFRACTIONf_dihedral_angle_d12.12821640
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A2925X-RAY DIFFRACTIONPOSITIONAL0.08
12B2925X-RAY DIFFRACTIONPOSITIONAL0.08
13C2925X-RAY DIFFRACTIONPOSITIONAL0.081
14D2925X-RAY DIFFRACTIONPOSITIONAL0.081
15E2925X-RAY DIFFRACTIONPOSITIONAL0.079
16F2925X-RAY DIFFRACTIONPOSITIONAL0.079
17G2925X-RAY DIFFRACTIONPOSITIONAL0.077
18H2925X-RAY DIFFRACTIONPOSITIONAL0.075
19I2925X-RAY DIFFRACTIONPOSITIONAL0.082
110J2925X-RAY DIFFRACTIONPOSITIONAL0.078
111K2925X-RAY DIFFRACTIONPOSITIONAL0.079
112L2925X-RAY DIFFRACTIONPOSITIONAL0.072
113M2925X-RAY DIFFRACTIONPOSITIONAL0.078
114N2925X-RAY DIFFRACTIONPOSITIONAL0.076
115O2925X-RAY DIFFRACTIONPOSITIONAL0.072
116P2925X-RAY DIFFRACTIONPOSITIONAL0.065
117Q2925X-RAY DIFFRACTIONPOSITIONAL0.066
118R2925X-RAY DIFFRACTIONPOSITIONAL0.072
119S2925X-RAY DIFFRACTIONPOSITIONAL0.092
120T2925X-RAY DIFFRACTIONPOSITIONAL0.094
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 (%)
1.8-1.82050.37173880.34987442783026
1.8205-1.84190.37087390.3464134981423748
1.8419-1.86430.359810130.3411204312144472
1.8643-1.88790.36612620.3401243162557886
1.8879-1.91280.349213690.3269250312640089
1.9128-1.9390.342113530.3112257792713291
1.939-1.96670.3213700.2981259222729292
1.9667-1.9960.319513760.2948258642724092
1.996-2.02720.318113580.2819257172707591
2.0272-2.06050.306113850.2773254022678790
2.0605-2.0960.303113210.2669247142603588
2.096-2.13410.288612610.2452236612492284
2.1341-2.17510.265113930.223266852807895
2.1751-2.21950.256214130.2254266552806894
2.2195-2.26780.270413800.2248263352771593
2.2678-2.32050.256413030.2104263032760693
2.3205-2.37860.255613040.2051264162772094
2.3786-2.44290.25214170.2046259592737692
2.4429-2.51470.249213210.2035252952661690
2.5147-2.59590.24812520.2071233822463483
2.5959-2.68870.24214880.199265832807194
2.6887-2.79630.230913310.1858266932802494
2.7963-2.92350.22214440.1859264792792394
2.9235-3.07760.218314020.1854261992760193
3.0776-3.27030.216513080.1812253542666289
3.2703-3.52270.20312730.1711247802605388
3.5227-3.87690.17715340.1516268672840196
3.8769-4.43720.147514000.1285263202772094
4.4372-5.58780.14513300.1266250982642889
5.5878-39.19520.171914080.1712261532756193
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)
13.8723.7835-1.18093.8119-0.24629.26110.4468-0.2438-1.20850.778-0.6826-0.34571.2937-0.33890.24220.4829-0.02520.02110.27580.02680.530953.322195.4365126.2288
28.1949-3.2035-1.19053.13550.32770.7485-0.1161-0.2911-0.15410.30090.12350.0490.04520.0437-0.02890.2878-0.0059-0.01120.1364-0.01010.139971.851597.1889125.0415
31.1622-0.80260.21141.2773-0.72452.82240.05420.0591-0.1474-0.0255-0.00990.07690.1407-0.0428-0.04670.2623-0.02090.00740.1713-0.01880.240364.700393.9234113.8983
47.1915-0.8634-1.23340.8802-1.57424.511-0.02560.1790.21060.23290.0419-0.0929-0.1317-0.05120.0090.25460.02670.00170.1979-0.07690.187366.415995.1537100.942
52.0474-0.7763-0.01745.10660.0951.51250.05890.2993-0.4107-0.1543-0.10880.22750.4733-0.13440.02780.3247-0.0161-0.00110.2494-0.09560.227363.184687.135992.115
60.4091-0.807-0.14711.1544-0.02592.31360.10550.2349-0.2415-0.2504-0.07430.15690.3999-0.2038-0.05810.3295-0.0327-0.01480.3442-0.04520.270164.207297.270871.5061
72.3577-0.3394-0.34292.5653-1.1240.73760.01210.2637-0.0888-0.25760.02040.24150.0013-0.27440.00280.3381-0.0131-0.07020.4614-0.0510.247258.5156102.596463.7404
86.5537-0.57194.00159.1247-3.26374.4243-0.4337-0.49090.1986-0.03510.49110.77180.4678-0.3856-0.17940.3719-0.04860.03360.4125-0.05570.31962.039102.31781.1739
92.03260.593-1.09221.9733-0.6342.0052-0.44890.2472-0.29460.13230.1289-0.55650.43850.81160.29570.41450.0733-0.07290.3977-0.02250.347191.113789.6641124.5716
106.45175.1831-0.53185.4868-0.9730.61510.2337-0.3249-0.04850.3877-0.1533-0.12990.02790.158-0.08680.24150.0533-0.00170.2436-0.05490.1995.0834107.8603123.5899
112.2001-0.01360.47980.95640.11712.05760.01950.0168-0.05020.03670.036-0.11160.12150.0697-0.06680.24570.0587-0.02150.2345-0.03870.245195.2752100.3343112.2057
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1005.3946-1.25280.33792.33621.63574.2928-0.1795-0.05410.29840.02710.2044-0.09040.09180.083-0.0280.2514-0.00210.0180.20550.05320.16352.05038.117672.6798
1011.62551.1164-0.08263.13330.01732.6293-0.0754-0.2011-0.23480.13410.00660.03110.7732-0.24960.06210.4003-0.04380.04990.22690.07830.2161-0.4674-0.2681.4168
1021.20760.2479-0.18580.15930.01062.63390.0037-0.4323-0.15550.10830.0577-0.02250.3686-0.2885-0.11950.4021-0.00680.0470.37720.05890.34573.36428.5976102.2295
1031.88610.36290.73222.58530.19322.1986-0.0021-0.457-0.20490.2479-0.0441-0.11660.34920.47260.06080.34480.06550.02860.49350.0990.250610.62979.5945110.4262
1046.48951.72770.92099.76611.05124.86920.1012-0.3507-0.39440.121-0.0694-0.76480.23540.0091-0.09910.47130.07680.05620.32950.10550.31438.633611.405392.8411
1054.84574.2716-3.25235.3015-3.41062.42240.3785-0.21360.95760.43260.0511.4923-0.3372-0.6995-0.38330.3230.04530.0840.4026-0.04890.5064-19.65618.412447.6339
1061.3761-0.4406-0.32212.63681.18611.50270.06310.14150.0561-0.5148-0.04510.1259-0.1806-0.12570.02320.26170.01470.01760.2420.03320.2293-12.19335.437849.1222
1071.02-0.41030.3671.2942-0.78742.7061-0.0353-0.0381-0.00840.0341-0.01810.0259-0.0302-0.08180.04120.20010.00760.01840.2103-0.00620.2033-17.442329.44160.2031
1081.52590.45391.47235.50350.37293.38390.12890.03110.02740.0351-0.0892-0.4081-0.03830.1971-0.00630.18620.03040.04840.24420.01980.1686-15.647130.42373.1574
1094.348-1.19790.7631.1628-0.07130.361-0.1532-0.4358-0.08190.13990.08910.17530.0454-0.18590.07080.22110.02850.05130.32860.01330.1764-24.206129.647382.0149
1100.667-0.2680.97631.9371-0.02421.66490.134-0.2175-0.070.52760.08830.2187-0.4632-0.3282-0.21540.23620.03090.02670.41350.00920.28-14.181727.0167102.5032
1111.915-0.4241.00412.6558-0.0840.94510.0271-0.2892-0.17080.32770.03970.13810.2097-0.0687-0.00950.3058-0.00720.06960.45550.02860.229-10.853219.7747110.0867
1122.1972-2.67821.69698.04742.064.89770.2037-0.2726-1.00660.0553-0.32770.01660.2129-0.5650.22320.2981-0.01420.05180.4771-0.02460.47-10.113523.595192.7344
1131.9319-0.9831.37451.7782-3.51187.14860.1662-0.02821.4248-0.62170.0161-0.5357-0.8067-0.6873-0.23970.39020.1014-0.0140.27590.04250.4912-13.313756.1349.9219
1147.02062.37310.63122.1466-0.18810.7983-0.12470.26570.2316-0.21020.07770.059-0.01140.00840.02560.33860.0560.06560.1787-0.0040.23265.224254.500650.9384
1151.18140.7454-0.78111.944-0.72572.39110.0381-0.10230.12460.02340.01930.0598-0.1157-0.024-0.04820.25660.04430.02620.1768-0.02370.2399-1.930756.631462.3493
1164.05631.83530.81072.7492-1.81882.9367-0.1134-0.1245-0.2058-0.22450.1772-0.19470.02770.0422-0.06960.25740.00470.0780.2369-0.0580.2083-0.172154.229475.1277
1170.9928-0.3473-0.17614.61620.72761.3060.0559-0.02120.22170.14370.02240.1177-0.3037-0.0449-0.07090.33240.02110.0550.2567-0.04470.2506-3.536661.367184.6065
1180.67870.5383-0.14410.6933-0.77281.69540.1328-0.36470.28320.2133-0.04230.2568-0.3541-0.0444-0.10740.34430.01850.06990.3989-0.12110.3442-2.315349.3896104.2472
1191.7550.8766-0.27752.6336-1.33541.50330.1898-0.47330.26220.2655-0.15720.2385-0.1299-0.28960.01460.34650.01550.08750.5345-0.11640.2944-7.928543.2961111.4837
1207.1655-1.1886-0.76026.3803-3.32635.3601-0.32140.1193-0.4840.10940.4120.8483-0.1658-0.17820.00060.33550.04040.02970.3386-0.07290.3608-4.437345.232694.1566
1216.58461.5598-0.29926.84-1.1544.43990.0939-0.0596-1.30170.32280.03270.1141.4041-0.2427-0.29010.4799-0.05320.03380.17060.05540.478912.212725.1689215.0628
1228.1706-3.0015-1.0693.11530.4361.0745-0.0462-0.4031-0.27740.23690.14260.1232-0.00680.0157-0.10220.2938-0.01730.00950.13950.01240.211830.753526.9992214.2713
1230.9208-0.246-0.07120.8-0.7182.37360.04730.0707-0.0688-0.00960.01410.07140.0962-0.084-0.06170.2887-0.02160.02790.18390.00210.292523.731724.8273202.7765
1246.1494-0.6005-1.47113.1491-2.52894.021-0.1875-0.00270.09090.14710.2223-0.2329-0.0658-0.0702-0.04470.2890.0179-0.00650.2304-0.07260.206725.608327.2982190.0107
1251.7424-0.2498-0.03695.6560.00252.3890.01940.1479-0.3666-0.483-0.00530.18480.6867-0.184-0.00720.4038-0.0431-0.0150.2407-0.04030.270322.473420.1635180.4408
1260.5497-0.34190.47031.0252-0.9912.56450.06830.2604-0.2222-0.1632-0.00060.20530.2898-0.0503-0.12550.2894-0.0236-0.01620.317-0.07950.328923.749632.1962160.8792
1272.1589-0.28880.05382.9249-0.79591.5870.00120.4376-0.206-0.25210.07020.33890.0535-0.302-0.03620.2533-0.0453-0.03650.3805-0.10160.277518.14638.2334153.5895
1284.4265-3.93392.9163.9873-1.48595.1503-0.2384-0.2634-0.4116-0.1430.1540.92730.0063-0.11320.31370.35060.00620.02720.24-0.05550.437121.461636.3066170.9606
1292.94160.26523.04552.013-0.33743.33730.2760.2137-0.59120.173-0.2847-0.35380.45611.2911-0.01450.40970.09110.03180.30650.0140.407649.989119.4676213.1953
1305.96143.59930.30473.7704-0.08160.55510.1564-0.1393-0.19730.2281-0.1147-0.08390.06610.0455-0.04380.23950.03740.04330.1547-0.00580.178954.009737.6533214.0186
1312.57190.10041.31830.85330.05272.0180.00680.0748-0.19970.00130.0667-0.03620.12590.0837-0.09690.24660.03260.01950.1903-0.01160.280554.310931.2761201.9573
1323.07012.3561.80885.0723-1.25884.0454-0.1024-0.0690.1733-0.0830.08910.23660.0763-0.1260.00430.20530.02950.03810.1951-0.03640.151752.996334.8216189.3889
1334.0624-1.52770.30591.83-0.22091.39490.03180.5249-0.2423-0.1556-0.087-0.25850.24970.35010.04340.260.05270.04890.3272-0.07790.274459.103530.3118179.6227
1341.43030.10650.37380.7829-0.6410.7792-0.03070.4403-0.2895-0.30540.1282-0.11760.04540.5362-0.12520.27020.05110.05180.4189-0.10510.332448.770536.9655160.2091
1351.96120.05331.1551.7738-0.37240.87360.04150.5076-0.3013-0.27250.04130.0090.29180.1822-0.02180.32530.03510.03120.4499-0.13630.285941.542234.1516152.4064
1365.27662.50510.7034.4372-0.69862.08660.26510.2537-0.56680.0706-0.43580.45310.42110.17070.10470.45780.05830.05450.3493-0.08360.432543.793435.29170.0209
1375.51953.8949-3.85753.8862-1.63073.77270.7589-1.17650.16270.116-0.5277-1.0346-0.80010.9013-0.25290.2847-0.07230.02420.41370.02380.466866.941953.8331214.8915
1383.5186-3.0989-0.05573.07970.65110.9306-0.2088-0.21430.16230.29720.2284-0.1661-0.03120.0752-0.04360.254-0.01590.00840.22360.02240.206450.937563.3278215.7896
1391.30260.54340.1262.19930.95112.8277-0.00930.09410.06-0.04020.0184-0.1269-0.07760.1826-0.00230.1936-0.0136-0.0040.20310.03420.216957.568562.5111203.9062
1404.5265-2.47320.74134.19390.69845.2682-0.0030.2468-0.11910.2286-0.10250.2414-0.00910.1390.11010.2163-0.03120.02570.17890.02890.150854.270863.3674191.2421
1412.08060.15691.6970.53050.74812.68-0.39080.61230.2074-0.3230.1475-0.2058-0.62220.91630.1210.358-0.22470.01710.4920.10570.259560.804568.511182.1234
1420.1933-0.04630.74670.8941-0.0521.9580.11510.31530.019-0.2970.1049-0.2415-0.46530.4117-0.20180.3442-0.07560.07460.4437-0.00580.296152.081762.2994161.7528
1431.28-0.2122-0.23962.23871.35110.9043-0.01960.4166-0.0248-0.29160.0728-0.21720.00380.38620.01160.312-0.03690.070.5458-0.02140.243452.811355.1766153.3971
1446.2625-2.69053.26412.024-1.49369.7398-0.31250.6257-1.05060.00730.333-0.05090.25980.61960.06160.2317-0.03460.02770.4151-0.00350.420951.734156.3128171.1066
1453.52813.54770.10663.76961.17876.52280.19660.32590.95250.7651-0.1215-0.2526-1.149-0.5382-0.01580.48840.04950.09290.24690.03330.360539.678480.9163217.3599
1465.85140.86440.52041.63740.55580.59170.0421-0.3987-0.10210.065-0.04910.0376-0.0521-0.09750.00470.29820.03730.02630.19570.04430.212825.741468.5668216.9034
1471.4915-0.4581-0.59121.39390.22152.21230.03840.03840.0801-0.0069-0.02370.0085-0.2323-0.0439-0.02670.30740.02450.00940.16350.01550.23328.951375.4187205.5358
1484.5340.9673-0.78782.53590.15884.7155-0.2061-0.1356-0.3153-0.01830.1763-0.047-0.03780.14060.02660.26450.04660.02920.18740.04160.180627.585873.4175192.6468
1491.4143-1.35070.31433.43130.05992.27680.01810.15490.1479-0.1372-0.02510.0759-0.687-0.22870.01180.40320.07890.02230.18410.05920.211325.037481.8148183.9413
1501.0923-0.0302-0.03140.08190.60892.205-0.07280.35090.1507-0.15730.02-0.0776-0.2947-0.00950.03340.41610.01670.03230.33040.04990.31629.013473.0461163.0984
1512.5715-0.5617-0.62543.10190.42311.565-0.06870.47510.168-0.32640.0866-0.1507-0.25250.40510.05160.375-0.0660.03270.42210.06590.212236.319672.1288154.9277
1526.99961.1037-3.17297.2239-0.90034.8158-0.1825-0.03450.1837-0.26360.3083-1.021-0.51970.3079-0.24130.2866-0.0569-0.03090.3118-0.02090.37534.268670.2375172.4999
1534.0389-4.89983.20469.1226-2.83523.0150.3016-0.4139-0.8546-0.29650.00511.53990.4128-0.8971-0.25870.2923-0.01390.02160.4252-0.05050.46845.871363.0144217.5346
1541.34480.6109-0.00224.9441.28831.17560.0372-0.0817-0.10820.4789-0.04380.13650.1289-0.10080.00150.26120.01990.01380.23820.02820.240313.344845.9864216.055
1551.5590.693-0.70342.0601-0.9422.846-0.00570.04230.053-0.0229-0.00290.0648-0.0295-0.0979-0.00530.21360.02130.01920.204-0.00670.21788.142352.0036204.9625
1561.52111.283-1.26394.96430.39553.74840.03170.0192-0.31130.0203-0.0297-0.44930.06560.0827-0.01190.18280.0035-0.02660.21090.04030.19479.990751.0405192.0113
1577.24951.7093-0.63081.6619-0.07130.6138-0.10590.34510.072-0.0770.0490.1796-0.0449-0.19770.04380.2339-0.0013-0.00960.28230.00420.20161.468451.8293183.1355
1580.42410.1999-0.74440.9247-0.11351.56860.00950.27410.0181-0.27640.00750.16230.2586-0.1409-0.03590.29430.0006-0.01890.4301-0.00910.32311.590254.4745162.6626
1592.78060.7443-0.68223.1452-1.01862.0495-0.04990.36120.214-0.24540.04870.1342-0.3749-0.01680.05020.26620.0277-0.04170.35140.01750.224514.94661.7297155.0981
1606.29160.4023-1.24977.37850.6185.72840.16940.06341.127-0.0843-0.1439-0.0584-0.4336-0.5837-0.01440.34110.06230.02450.401-0.01640.398415.60857.8973172.4586
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 6:11)A6 - 11
2X-RAY DIFFRACTION2(chain A and resid 12:59)A12 - 59
3X-RAY DIFFRACTION3(chain A and resid 60:149)A60 - 149
4X-RAY DIFFRACTION4(chain A and resid 150:174)A150 - 174
5X-RAY DIFFRACTION5(chain A and resid 175:257)A175 - 257
6X-RAY DIFFRACTION6(chain A and resid 258:289)A258 - 289
7X-RAY DIFFRACTION7(chain A and resid 290:373)A290 - 373
8X-RAY DIFFRACTION8(chain A and resid 374:383)A374 - 383
9X-RAY DIFFRACTION9(chain B and resid 6:11)B6 - 11
10X-RAY DIFFRACTION10(chain B and resid 12:59)B12 - 59
11X-RAY DIFFRACTION11(chain B and resid 60:149)B60 - 149
12X-RAY DIFFRACTION12(chain B and resid 150:174)B150 - 174
13X-RAY DIFFRACTION13(chain B and resid 175:257)B175 - 257
14X-RAY DIFFRACTION14(chain B and resid 258:289)B258 - 289
15X-RAY DIFFRACTION15(chain B and resid 290:373)B290 - 373
16X-RAY DIFFRACTION16(chain B and resid 374:383)B374 - 383
17X-RAY DIFFRACTION17(chain C and resid 6:11)C6 - 11
18X-RAY DIFFRACTION18(chain C and resid 12:59)C12 - 59
19X-RAY DIFFRACTION19(chain C and resid 60:149)C60 - 149
20X-RAY DIFFRACTION20(chain C and resid 150:174)C150 - 174
21X-RAY DIFFRACTION21(chain C and resid 175:257)C175 - 257
22X-RAY DIFFRACTION22(chain C and resid 258:289)C258 - 289
23X-RAY DIFFRACTION23(chain C and resid 290:373)C290 - 373
24X-RAY DIFFRACTION24(chain C and resid 374:383)C374 - 383
25X-RAY DIFFRACTION25(chain D and resid 6:11)D6 - 11
26X-RAY DIFFRACTION26(chain D and resid 12:59)D12 - 59
27X-RAY DIFFRACTION27(chain D and resid 60:149)D60 - 149
28X-RAY DIFFRACTION28(chain D and resid 150:174)D150 - 174
29X-RAY DIFFRACTION29(chain D and resid 175:257)D175 - 257
30X-RAY DIFFRACTION30(chain D and resid 258:289)D258 - 289
31X-RAY DIFFRACTION31(chain D and resid 290:373)D290 - 373
32X-RAY DIFFRACTION32(chain D and resid 374:383)D374 - 383
33X-RAY DIFFRACTION33(chain E and resid 6:11)E6 - 11
34X-RAY DIFFRACTION34(chain E and resid 12:59)E12 - 59
35X-RAY DIFFRACTION35(chain E and resid 60:149)E60 - 149
36X-RAY DIFFRACTION36(chain E and resid 150:174)E150 - 174
37X-RAY DIFFRACTION37(chain E and resid 175:257)E175 - 257
38X-RAY DIFFRACTION38(chain E and resid 258:289)E258 - 289
39X-RAY DIFFRACTION39(chain E and resid 290:373)E290 - 373
40X-RAY DIFFRACTION40(chain E and resid 374:383)E374 - 383
41X-RAY DIFFRACTION41(chain F and resid 6:11)F6 - 11
42X-RAY DIFFRACTION42(chain F and resid 12:59)F12 - 59
43X-RAY DIFFRACTION43(chain F and resid 60:149)F60 - 149
44X-RAY DIFFRACTION44(chain F and resid 150:174)F150 - 174
45X-RAY DIFFRACTION45(chain F and resid 175:257)F175 - 257
46X-RAY DIFFRACTION46(chain F and resid 258:289)F258 - 289
47X-RAY DIFFRACTION47(chain F and resid 290:373)F290 - 373
48X-RAY DIFFRACTION48(chain F and resid 374:383)F374 - 383
49X-RAY DIFFRACTION49(chain G and resid 6:11)G6 - 11
50X-RAY DIFFRACTION50(chain G and resid 12:59)G12 - 59
51X-RAY DIFFRACTION51(chain G and resid 60:149)G60 - 149
52X-RAY DIFFRACTION52(chain G and resid 150:174)G150 - 174
53X-RAY DIFFRACTION53(chain G and resid 175:257)G175 - 257
54X-RAY DIFFRACTION54(chain G and resid 258:289)G258 - 289
55X-RAY DIFFRACTION55(chain G and resid 290:373)G290 - 373
56X-RAY DIFFRACTION56(chain G and resid 374:383)G374 - 383
57X-RAY DIFFRACTION57(chain H and resid 6:11)H6 - 11
58X-RAY DIFFRACTION58(chain H and resid 12:59)H12 - 59
59X-RAY DIFFRACTION59(chain H and resid 60:149)H60 - 149
60X-RAY DIFFRACTION60(chain H and resid 150:174)H150 - 174
61X-RAY DIFFRACTION61(chain H and resid 175:257)H175 - 257
62X-RAY DIFFRACTION62(chain H and resid 258:289)H258 - 289
63X-RAY DIFFRACTION63(chain H and resid 290:373)H290 - 373
64X-RAY DIFFRACTION64(chain H and resid 374:383)H374 - 383
65X-RAY DIFFRACTION65(chain I and resid 6:11)I6 - 11
66X-RAY DIFFRACTION66(chain I and resid 12:59)I12 - 59
67X-RAY DIFFRACTION67(chain I and resid 60:149)I60 - 149
68X-RAY DIFFRACTION68(chain I and resid 150:174)I150 - 174
69X-RAY DIFFRACTION69(chain I and resid 175:257)I175 - 257
70X-RAY DIFFRACTION70(chain I and resid 258:289)I258 - 289
71X-RAY DIFFRACTION71(chain I and resid 290:373)I290 - 373
72X-RAY DIFFRACTION72(chain I and resid 374:383)I374 - 383
73X-RAY DIFFRACTION73(chain J and resid 6:11)J6 - 11
74X-RAY DIFFRACTION74(chain J and resid 12:59)J12 - 59
75X-RAY DIFFRACTION75(chain J and resid 60:149)J60 - 149
76X-RAY DIFFRACTION76(chain J and resid 150:174)J150 - 174
77X-RAY DIFFRACTION77(chain J and resid 175:257)J175 - 257
78X-RAY DIFFRACTION78(chain J and resid 258:289)J258 - 289
79X-RAY DIFFRACTION79(chain J and resid 290:373)J290 - 373
80X-RAY DIFFRACTION80(chain J and resid 374:383)J374 - 383
81X-RAY DIFFRACTION81(chain K and resid 6:11)K6 - 11
82X-RAY DIFFRACTION82(chain K and resid 12:59)K12 - 59
83X-RAY DIFFRACTION83(chain K and resid 60:149)K60 - 149
84X-RAY DIFFRACTION84(chain K and resid 150:174)K150 - 174
85X-RAY DIFFRACTION85(chain K and resid 175:257)K175 - 257
86X-RAY DIFFRACTION86(chain K and resid 258:289)K258 - 289
87X-RAY DIFFRACTION87(chain K and resid 290:373)K290 - 373
88X-RAY DIFFRACTION88(chain K and resid 374:383)K374 - 383
89X-RAY DIFFRACTION89(chain L and resid 6:11)L6 - 11
90X-RAY DIFFRACTION90(chain L and resid 12:59)L12 - 59
91X-RAY DIFFRACTION91(chain L and resid 60:149)L60 - 149
92X-RAY DIFFRACTION92(chain L and resid 150:174)L150 - 174
93X-RAY DIFFRACTION93(chain L and resid 175:257)L175 - 257
94X-RAY DIFFRACTION94(chain L and resid 258:289)L258 - 289
95X-RAY DIFFRACTION95(chain L and resid 290:373)L290 - 373
96X-RAY DIFFRACTION96(chain L and resid 374:383)L374 - 383
97X-RAY DIFFRACTION97(chain M and resid 6:11)M6 - 11
98X-RAY DIFFRACTION98(chain M and resid 12:59)M12 - 59
99X-RAY DIFFRACTION99(chain M and resid 60:149)M60 - 149
100X-RAY DIFFRACTION100(chain M and resid 150:174)M150 - 174
101X-RAY DIFFRACTION101(chain M and resid 175:257)M175 - 257
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125X-RAY DIFFRACTION125(chain P and resid 175:257)P175 - 257
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133X-RAY DIFFRACTION133(chain Q and resid 175:257)Q175 - 257
134X-RAY DIFFRACTION134(chain Q and resid 258:289)Q258 - 289
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139X-RAY DIFFRACTION139(chain R and resid 60:149)R60 - 149
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141X-RAY DIFFRACTION141(chain R and resid 175:257)R175 - 257
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146X-RAY DIFFRACTION146(chain S and resid 12:59)S12 - 59
147X-RAY DIFFRACTION147(chain S and resid 60:149)S60 - 149
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151X-RAY DIFFRACTION151(chain S and resid 290:373)S290 - 373
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153X-RAY DIFFRACTION153(chain T and resid 6:11)T6 - 11
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155X-RAY DIFFRACTION155(chain T and resid 60:149)T60 - 149
156X-RAY DIFFRACTION156(chain T and resid 150:174)T150 - 174
157X-RAY DIFFRACTION157(chain T and resid 175:257)T175 - 257
158X-RAY DIFFRACTION158(chain T and resid 258:289)T258 - 289
159X-RAY DIFFRACTION159(chain T and resid 290:373)T290 - 373
160X-RAY DIFFRACTION160(chain T and resid 374:383)T374 - 383

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