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- PDB-7k26: Crystal structure of Human H-chain Ferritin variant infused with ... -

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Basic information

Entry
Database: PDB / ID: 7k26
TitleCrystal structure of Human H-chain Ferritin variant infused with Sodium Acrylate
ComponentsFerritin heavy chain
KeywordsOXIDOREDUCTASE / Ferritin / Polymer / Hydrogel / Polymer Integrated Crystals / Crystal Hydrogel Hybrids / RAFT Polymerization
Function / homology
Function and homology information


iron ion sequestering activity / ferritin complex / Scavenging by Class A Receptors / negative regulation of ferroptosis / Golgi Associated Vesicle Biogenesis / ferroxidase / autolysosome / ferroxidase activity / negative regulation of fibroblast proliferation / ferric iron binding ...iron ion sequestering activity / ferritin complex / Scavenging by Class A Receptors / negative regulation of ferroptosis / Golgi Associated Vesicle Biogenesis / ferroxidase / autolysosome / ferroxidase activity / negative regulation of fibroblast proliferation / ferric iron binding / autophagosome / iron ion transport / Iron uptake and transport / ferrous iron binding / tertiary granule lumen / ficolin-1-rich granule lumen / intracellular iron ion homeostasis / immune response / iron ion binding / negative regulation of cell population proliferation / Neutrophil degranulation / extracellular exosome / extracellular region / identical protein binding / nucleus / cytosol / cytoplasm
Similarity search - Function
Ferritin iron-binding regions signature 1. / Ferritin iron-binding regions signature 2. / Ferritin, conserved site / Ferritin, core subunit, four-helix bundle / Ferritin / Ferritin / Ferritin-like diiron domain / Ferritin-like diiron domain profile. / Ferritin/DPS protein domain / Ferritin-like domain ...Ferritin iron-binding regions signature 1. / Ferritin iron-binding regions signature 2. / Ferritin, conserved site / Ferritin, core subunit, four-helix bundle / Ferritin / Ferritin / Ferritin-like diiron domain / Ferritin-like diiron domain profile. / Ferritin/DPS protein domain / Ferritin-like domain / Ferritin-like / Ferritin-like superfamily / Up-down Bundle / Mainly Alpha
Similarity search - Domain/homology
: / Ferritin heavy chain
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.7 Å
AuthorsBailey, J.B. / Zhang, L.
CitationJournal: J.Am.Chem.Soc. / Year: 2020
Title: Anisotropic Dynamics and Mechanics of Macromolecular Crystals Containing Lattice-Patterned Polymer Networks.
Authors: Han, K. / Bailey, J.B. / Zhang, L. / Tezcan, F.A.
History
DepositionSep 8, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Nov 11, 2020Provider: repository / Type: Initial release
Revision 1.1Nov 25, 2020Group: Database references / Category: citation / citation_author
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2Oct 18, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / diffrn_radiation_wavelength / pdbx_initial_refinement_model / struct_ncs_dom_lim
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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Ferritin heavy chain
B: Ferritin heavy chain
C: Ferritin heavy chain
D: Ferritin heavy chain
E: Ferritin heavy chain
F: Ferritin heavy chain
G: Ferritin heavy chain
H: Ferritin heavy chain
I: Ferritin heavy chain
J: Ferritin heavy chain
K: Ferritin heavy chain
L: Ferritin heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)254,68138
Polymers253,02312
Non-polymers1,65826
Water6,593366
1
A: Ferritin heavy chain
B: Ferritin heavy chain
C: Ferritin heavy chain
D: Ferritin heavy chain
E: Ferritin heavy chain
F: Ferritin heavy chain
G: Ferritin heavy chain
H: Ferritin heavy chain
I: Ferritin heavy chain
J: Ferritin heavy chain
K: Ferritin heavy chain
L: Ferritin heavy chain
hetero molecules

A: Ferritin heavy chain
B: Ferritin heavy chain
C: Ferritin heavy chain
D: Ferritin heavy chain
E: Ferritin heavy chain
F: Ferritin heavy chain
G: Ferritin heavy chain
H: Ferritin heavy chain
I: Ferritin heavy chain
J: Ferritin heavy chain
K: Ferritin heavy chain
L: Ferritin heavy chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)509,36376
Polymers506,04624
Non-polymers3,31752
Water43224
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation4_555y,x,-z1
Buried area96590 Å2
ΔGint-798 kcal/mol
Surface area141580 Å2
MethodPISA
Unit cell
Length a, b, c (Å)131.570, 131.570, 306.560
Angle α, β, γ (deg.)90.000, 90.000, 120.000
Int Tables number152
Space group name H-MP3121
Space group name HallP312"
Symmetry operation#1: x,y,z
#2: -y,x-y,z+1/3
#3: -x+y,-x,z+2/3
#4: x-y,-y,-z+2/3
#5: -x,-x+y,-z+1/3
#6: y,x,-z
Components on special symmetry positions
IDModelComponents
11K-202-

MPD

21K-202-

MPD

31D-354-

HOH

41D-355-

HOH

Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81
91
101
111
121

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
11THRTHRSERSER(chain 'A' and (resid 5 through 13 or (resid 14...AA5 - 595 - 59
12GLUGLULYSLYS(chain 'A' and (resid 5 through 13 or (resid 14...AA64 - 8764 - 87
13GLUGLUALAALA(chain 'A' and (resid 5 through 13 or (resid 14...AA90 - 16090 - 160
14SERSERLEULEU(chain 'A' and (resid 5 through 13 or (resid 14...AA163 - 175163 - 175
21THRTHRSERSER(chain 'B' and (resid 5 through 48 or (resid 49...BB5 - 595 - 59
22GLUGLULYSLYS(chain 'B' and (resid 5 through 48 or (resid 49...BB64 - 8764 - 87
23GLUGLUALAALA(chain 'B' and (resid 5 through 48 or (resid 49...BB90 - 16090 - 160
24SERSERLEULEU(chain 'B' and (resid 5 through 48 or (resid 49...BB163 - 175163 - 175
31THRTHRSERSER(chain 'C' and (resid 5 through 48 or (resid 49...CC5 - 595 - 59
32GLUGLULYSLYS(chain 'C' and (resid 5 through 48 or (resid 49...CC64 - 8764 - 87
33GLUGLUALAALA(chain 'C' and (resid 5 through 48 or (resid 49...CC90 - 16090 - 160
34SERSERLEULEU(chain 'C' and (resid 5 through 48 or (resid 49...CC163 - 175163 - 175
41THRTHRSERSER(chain 'D' and (resid 5 through 13 or (resid 14...DD5 - 595 - 59
42GLUGLULYSLYS(chain 'D' and (resid 5 through 13 or (resid 14...DD64 - 8764 - 87
43GLUGLUALAALA(chain 'D' and (resid 5 through 13 or (resid 14...DD90 - 16090 - 160
44SERSERLEULEU(chain 'D' and (resid 5 through 13 or (resid 14...DD163 - 175163 - 175
51THRTHRSERSER(chain 'E' and (resid 5 through 13 or (resid 14...EE5 - 595 - 59
52GLUGLULYSLYS(chain 'E' and (resid 5 through 13 or (resid 14...EE64 - 8764 - 87
53GLUGLUALAALA(chain 'E' and (resid 5 through 13 or (resid 14...EE90 - 16090 - 160
54SERSERLEULEU(chain 'E' and (resid 5 through 13 or (resid 14...EE163 - 175163 - 175
61THRTHRSERSER(chain 'F' and (resid 5 through 48 or (resid 49...FF5 - 595 - 59
62GLUGLULYSLYS(chain 'F' and (resid 5 through 48 or (resid 49...FF64 - 8764 - 87
63GLUGLUALAALA(chain 'F' and (resid 5 through 48 or (resid 49...FF90 - 16090 - 160
64SERSERLEULEU(chain 'F' and (resid 5 through 48 or (resid 49...FF163 - 175163 - 175
71THRTHRSERSER(chain 'G' and (resid 5 through 13 or (resid 14...GG5 - 595 - 59
72GLUGLULYSLYS(chain 'G' and (resid 5 through 13 or (resid 14...GG64 - 8764 - 87
73GLUGLUALAALA(chain 'G' and (resid 5 through 13 or (resid 14...GG90 - 16090 - 160
74SERSERLEULEU(chain 'G' and (resid 5 through 13 or (resid 14...GG163 - 175163 - 175
81THRTHRSERSER(chain 'H' and (resid 5 through 48 or (resid 49...HH5 - 595 - 59
82GLUGLULYSLYS(chain 'H' and (resid 5 through 48 or (resid 49...HH64 - 8764 - 87
83GLUGLUALAALA(chain 'H' and (resid 5 through 48 or (resid 49...HH90 - 16090 - 160
84SERSERLEULEU(chain 'H' and (resid 5 through 48 or (resid 49...HH163 - 175163 - 175
91THRTHRSERSER(chain 'I' and (resid 5 through 13 or (resid 14...II5 - 595 - 59
92GLUGLULYSLYS(chain 'I' and (resid 5 through 13 or (resid 14...II64 - 8764 - 87
93GLUGLUALAALA(chain 'I' and (resid 5 through 13 or (resid 14...II90 - 16090 - 160
94SERSERLEULEU(chain 'I' and (resid 5 through 13 or (resid 14...II163 - 175163 - 175
101THRTHRSERSER(chain 'J' and (resid 5 through 48 or (resid 49...JJ5 - 595 - 59
102GLUGLULYSLYS(chain 'J' and (resid 5 through 48 or (resid 49...JJ64 - 8764 - 87
103GLUGLUALAALA(chain 'J' and (resid 5 through 48 or (resid 49...JJ90 - 16090 - 160
104SERSERLEULEU(chain 'J' and (resid 5 through 48 or (resid 49...JJ163 - 175163 - 175
111THRTHRSERSER(chain 'K' and (resid 5 through 13 or (resid 14...KK5 - 595 - 59
112GLUGLULYSLYS(chain 'K' and (resid 5 through 13 or (resid 14...KK64 - 8764 - 87
113GLUGLUALAALA(chain 'K' and (resid 5 through 13 or (resid 14...KK90 - 16090 - 160
114SERSERLEULEU(chain 'K' and (resid 5 through 13 or (resid 14...KK163 - 175163 - 175
121THRTHRSERSER(chain 'L' and (resid 5 through 48 or (resid 49...LL5 - 595 - 59
122GLUGLULYSLYS(chain 'L' and (resid 5 through 48 or (resid 49...LL64 - 8764 - 87
123GLUGLUALAALA(chain 'L' and (resid 5 through 48 or (resid 49...LL90 - 16090 - 160
124SERSERLEULEU(chain 'L' and (resid 5 through 48 or (resid 49...LL163 - 175163 - 175

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Components

#1: Protein
Ferritin heavy chain / Ferritin H subunit / Cell proliferation-inducing gene 15 protein


Mass: 21085.248 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: FTH1, FTH, FTHL6, OK/SW-cl.84, PIG15 / Production host: Escherichia coli (E. coli) / References: UniProt: P02794, ferroxidase
#2: Chemical
ChemComp-FE / FE (III) ION


Mass: 55.845 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Fe
#3: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: Na
#4: Chemical
ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 366 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 3.03 Å3/Da / Density % sol: 59.37 %
Crystal growTemperature: 298 K / Method: vapor diffusion, sitting drop
Details: Reservoir: 525 uL total volume 100 uL of 500 mM HEPES pH 7.0, 125 uL of 1 M NH4OAc, 300 uL 2-Methyl-2,4-pentanediol Sitting drop: 5 uL reservoir, 5 uL of 25 uM dCs ferritin

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRL / Beamline: BL9-2 / Wavelength: 0.9801 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jul 3, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9801 Å / Relative weight: 1
ReflectionResolution: 2.7→91.44 Å / Num. obs: 85108 / % possible obs: 99.8 % / Redundancy: 18 % / Biso Wilson estimate: 49.66 Å2 / CC1/2: 0.996 / Net I/σ(I): 8.5
Reflection shellResolution: 2.7→2.75 Å / Num. unique obs: 4498 / CC1/2: 0.744

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Processing

Software
NameVersionClassification
PHENIX1.17.1_3660refinement
iMOSFLMdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6B8F

6b8f


Resolution: 2.7→53.99 Å / SU ML: 0.3565 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.6792
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflection
Rfree0.2537 4390 5.19 %
Rwork0.198 80118 -
obs0.2009 84508 99.14 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 59.36 Å2
Refinement stepCycle: LAST / Resolution: 2.7→53.99 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16826 0 75 366 17267
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005117261
X-RAY DIFFRACTIONf_angle_d0.733223349
X-RAY DIFFRACTIONf_chiral_restr0.04522481
X-RAY DIFFRACTIONf_plane_restr0.00453108
X-RAY DIFFRACTIONf_dihedral_angle_d10.23242288
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.7-2.730.37661290.3112709X-RAY DIFFRACTION99.86
2.73-2.760.33541370.32142619X-RAY DIFFRACTION99.78
2.76-2.80.34921590.30942675X-RAY DIFFRACTION99.68
2.8-2.830.40161280.29542605X-RAY DIFFRACTION99.49
2.83-2.870.31400.27182691X-RAY DIFFRACTION99.89
2.87-2.910.34441540.26842620X-RAY DIFFRACTION99.64
2.91-2.950.31281610.27262656X-RAY DIFFRACTION99.4
2.95-2.990.36051280.2562677X-RAY DIFFRACTION99.75
2.99-3.040.33631410.26562633X-RAY DIFFRACTION99.43
3.04-3.090.29781760.26612628X-RAY DIFFRACTION99.22
3.09-3.140.35031410.26612570X-RAY DIFFRACTION96.86
3.14-3.20.31781500.25732654X-RAY DIFFRACTION98.52
3.2-3.260.30141440.2432640X-RAY DIFFRACTION99.32
3.26-3.330.31291350.23632641X-RAY DIFFRACTION99.43
3.33-3.40.29451680.22772640X-RAY DIFFRACTION98.98
3.4-3.480.26011340.22592655X-RAY DIFFRACTION98.14
3.48-3.570.25041350.19772664X-RAY DIFFRACTION99.18
3.57-3.660.23151360.19012644X-RAY DIFFRACTION98.62
3.66-3.770.23571410.18162638X-RAY DIFFRACTION99.04
3.77-3.890.25861390.18732697X-RAY DIFFRACTION98.68
3.89-4.030.2181440.17362634X-RAY DIFFRACTION98.83
4.03-4.190.21321770.16012589X-RAY DIFFRACTION97.39
4.19-4.390.21411720.14652696X-RAY DIFFRACTION99.31
4.39-4.620.1831470.13982645X-RAY DIFFRACTION99.57
4.62-4.90.21431440.1432729X-RAY DIFFRACTION99.45
4.91-5.280.19851600.15552704X-RAY DIFFRACTION99.62
5.28-5.810.26081430.17662708X-RAY DIFFRACTION99.44
5.81-6.650.24261440.19512732X-RAY DIFFRACTION98.87
6.66-8.380.21881420.17312795X-RAY DIFFRACTION99.93
8.38-53.990.22791410.17882930X-RAY DIFFRACTION99.06
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)
10.4663314808050.0651267194222-0.12546059740.4517461128280.3503016360030.5751306043840.112231030559-0.4546242296060.02995973334340.28665511824-0.155804663864-0.09187574610520.2217576288140.09567188650920.02426615295810.517778846151-0.359781537314-0.1172686841250.9179322428890.1774525760520.35008350816815.638327566320.416872820348.0757733134
23.63274815556-2.180561718161.116128947541.78141662263-0.7980719022730.3758802821680.360911003789-0.05201061562140.1483051313760.0952036799289-0.296212504534-0.1275630828050.2180930119250.0451716843498-0.02502582281810.571957603121-0.278101020648-0.1023817540010.8659649063810.1280033661570.31419377923116.995896563520.713597288643.6113181374
30.784089418161-0.491315067098-0.009331670687881.63457177280.06698029857690.003774414162910.096465405101-0.60263023844-0.07778567641390.352001886561-0.04827547255770.2569409867590.109547056271-0.112953784772-0.02857837500330.577864056749-0.449244167833-0.02745009273350.9063714241480.03106081680250.33403565088213.788660819729.022243956654.1623644975
43.84983874561-2.368651860711.961126628183.89443448566-0.799643474414.46362355955-0.190420560912-0.09111289715890.08642939392440.4325822739120.0718398205118-0.41044276588-0.1184537955220.2839874548920.08262609313660.691656645701-0.354971248997-0.2486043973270.9951630051760.1727893030440.42347978446432.650618525523.981950592748.1024965959
56.81606082352-2.701187033092.515077245262.58526672272-0.9690201735391.114919933180.0361348414403-0.09253383756920.006822418857920.317645993786-0.1049126474610.231045527672-0.07217732235960.0973516799330.06673364270410.515971881012-0.3664597169080.0864846767520.810802776375-0.07928038034260.3507605575398.2955340397842.209316818145.8186307448
60.1848509798920.06123432310040.07605744775770.255891249773-0.08704898015830.2192116400310.00255331293314-0.04257945327510.06565583606860.202747011056-0.0567067524147-0.1305748545370.0124342835392-0.0305602294790.009851885456250.692420241121-0.514270107575-0.08377414757180.98236548148-0.08309723576310.28912875508635.541047733151.46182336450.0527041731
71.194755352920.554076324194-1.427099192890.593637413327-0.8414270723531.802827316940.0155712750020.0204279310207-0.00315359761239-0.001499517592680.0990659155964-0.249799441099-0.0135790083805-0.0413559314818-0.05365878418840.606135701322-0.487556726888-0.02078835768920.900143604492-0.07878416297560.39996784031339.213358388254.252754071838.5044814321
81.65468139041-0.00657258870691-0.1971859783761.10789219899-0.003760944919120.02405875803030.182811572832-0.3309487006540.01109270005510.147507760756-0.127130794032-0.090182450298-0.1420094221610.0320577062648-0.03047242803680.685469413679-0.5174634145320.05823098497961.00739966114-0.07467962121960.40045692652830.021145704555.833016197554.2940399213
90.1831836843710.114277647928-0.1051814032430.15332405965-0.07865462798790.06879328327090.100585704275-0.2317605825370.001268767668680.1362422920790.0528838837723-0.171914202346-0.04724123916440.1159517518940.09830849237010.626883726855-0.528919640982-0.1943869321941.11752144217-0.06859798056520.45938357501844.289587171847.31614996148.515440911
101.453098421410.65569819313-0.5912083743851.33979586377-1.381280239712.279410777040.04650861419270.0156769054844-0.01801222115040.02825467555640.0907830478495-0.253207372533-0.2247335644460.258338915665-0.01896663626960.418471650948-0.428082961081-0.1257253855490.8723603860490.001572210388180.57577278545156.005807534950.49631168532.7589054118
112.09641276425-0.2261202294770.5096630874340.774923595822-0.2665678725720.2636256038970.308808496049-0.3893942762650.07130131999930.212230901485-0.2029490193110.05942019094630.174491793266-0.0916682572842-0.05923887538190.527681641224-0.350933220573-0.04996315524930.8527142421470.1113089019580.3177820900533.5668171077712.604240667840.7403154031
125.52037853113-1.6411048928-0.8875861377551.08864951870.2811128618080.2055870433520.412098167989-0.04988857228550.3441135329070.12948994968-0.256201786991-0.06676193334710.0789854413124-0.004012708652-0.1069942042690.527950776285-0.339556176597-0.03528106585280.7632727554390.1340200960350.3322613736114.5319862266816.362814155735.8078019331
131.92180899198-2.37636276014-0.08421509345122.931566153830.06210677356081.16301582369-0.554543373607-0.443862212723-0.1873495809620.8294327379240.4493506573710.1850850507770.5263532486480.2618533215040.1899332528370.745771621768-0.268549408594-0.08272208137770.8753621480920.2169512544780.308092764112.30110199195.2193973802446.2235638434
145.78107393633-1.17729249855-0.7207353426030.5418420149340.2988600760980.163125456301-0.0161417092953-0.365931178398-0.4099700404680.236502958550.06591627148830.3172195577920.313547454348-0.2669251879470.01355173063090.605992330634-0.36906843503-0.05138605538950.7008758293490.1099412899760.418025594092-4.023784529936.6065217506434.0971491266
155.56695805701-0.197306062989-0.9916857318390.4676107581770.9553042706232.0373640637-0.175361475718-0.267654332348-0.1067981710640.281526193433-0.0654932665439-0.1410295174370.3114485269980.1598078178440.2143161309880.641317564409-0.179109867061-0.1711178542180.5737026317650.2108011974560.37716422260715.6026938261-1.2180374905126.4608505844
160.0507458335463-0.237248738111-0.1109203679121.161158589850.5390310330850.370725080453-0.0763504542164-0.256233890359-0.01301688989550.190209867626-0.0201748457821-0.2353873419890.02194514892310.172315745241-0.2166860927910.427785268916-0.153965736661-0.272049818580.9464027869380.1814184153580.60010406451354.577661126621.904330047139.0578097423
170.2649865634280.3722553983750.1908729025750.482805158740.3482730088090.7726077724270.031907938657-0.216159493446-0.143093803310.188102932125-0.0756444880368-0.33721090680.2105049512630.273520066499-0.2602803277170.487249346746-0.117924267984-0.3833436177250.9356792377530.2999384493750.52495637295947.092643371915.61454758136.6479973238
186.48889030562-0.1521078003120.7363487423562.285210506463.542384872326.04552977166-0.185191071699-0.139875042091-0.320895521580.5540030722860.242426888159-0.2687814432610.5151255292550.727739809647-0.02084307946570.5498511835590.0481627463582-0.2160754314440.6894962037720.3209866559410.60031742422136.8237964242-1.4445097661523.9574591492
190.3834129084350.2690827210480.09210900050450.5708209173640.0741598256030.5236331923540.0484508841498-0.0396875836247-0.08236828525930.0118979022611-0.168917248359-0.01956573291870.0697597615918-0.120707745023-0.06305502504920.641774048888-0.457664335221-0.1791640414590.487530065660.1157137545280.478577591279-8.43696563794-2.782281770695.34522411377
200.920618273703-0.8729810438141.373571324730.835185504458-1.401449327314.30662136095-0.1817527619040.02269703365470.09541595491670.114880424188-0.349836801480.129398023898-0.538608758189-0.01375334239250.4835740086280.593866575247-0.260183295749-0.2245859089610.5121878223620.09896941726190.442901283352-4.696452643084.024751697723.3642217088
210.235898951148-0.135865503049-0.06353370789290.517325749811-0.2596074985490.2294730308030.102822076045-0.0718967180823-0.200372327992-0.0972644680675-0.1071313740350.260749743740.335300533315-0.2126373188380.009549393525770.600836449742-0.370899108259-0.1369050380040.6579168859290.08762154950620.52692247809-13.9672197286-0.5297470817098.92297411679
221.482549375830.439682761718-1.527501374941.59584897579-0.9832481235891.769858154810.2071219723840.158663557835-0.108961765201-0.226221543367-0.02983907569250.3000038960770.32151167373-0.380192470593-0.1525980731540.509565091732-0.178363341054-0.1689508836230.528516950431-0.02588407133460.417176439406-18.557021275314.0982174459-6.66140418906
230.7149104297480.121751410336-0.4575733509611.06638378486-0.009764707229590.3034718731640.180690271022-0.304184972145-0.08406559015960.179349322386-0.1463129554250.5713591350720.0583188290166-0.2291082632660.06144160420830.284301281581-0.27825590996-0.02157620949650.775754769561-0.07898725091670.677736010713-26.417662362727.0505641118.2545527911
241.724566900732.988589220711.559836009225.692440512252.978942996821.944273044830.167903890822-0.04663461427340.03994239681690.06470178747340.02780618805730.1818438169730.0159235257387-0.227243881037-0.1982875337760.357398313466-0.1563363230310.03484514150380.719452172573-0.08501603606240.478357683622-21.19949008234.484060486918.0777636549
250.2325580925720.362270820171-0.1263289913570.606274229862-0.1154414523410.747010651410.311088686469-0.4684065697330.19490033680.214981352768-0.3179171123940.7665394826540.0293977026204-0.5427897712460.01624821053120.372274883504-0.2327950250740.0319597968110.880900800711-0.111466044440.648149346889-24.288879883429.912810307829.4480442427
262.325591867093.452490241861.429838626385.766731913921.665023575661.268826204610.284775849448-0.2484472885750.1049357350560.368545938188-0.2868262723040.3168776113010.0851098520933-0.35420927661-0.01711518605320.327292486707-0.1720204990260.05211160196910.708241901077-0.06125177405370.412752508519-12.292361938234.776358977231.332300714
271.272707050080.01694461578350.2053165489770.757999884263-0.4933871188471.24212267430.273495020635-0.2993152913190.505586463956-0.0612285200567-0.1481842784630.719678500405-0.168182521797-0.580205635611-0.137883598250.309164827340.01988896794840.03233310560610.755299662677-0.108028528390.870304487214-28.929532183148.624181407712.4380416615
280.333401258541-0.379754526616-0.5572961995142.220966998980.4610753184180.931373964495-0.00475737189597-0.04230231950150.287397828399-0.1910221556640.06698721839740.612718945559-0.0207745497766-0.49211359083-0.08410778701040.3148947085710.00399111547373-0.1084210247480.708230273034-0.05525063909670.697496781364-27.481714671844.20839314625.40482245021
292.4238115894-3.64397897984-1.468736113397.020078640850.8281264528892.13653198910.08849602732560.090913150959-0.0393616099069-0.227578727858-0.04409058931320.5670759499010.128569735207-0.874920544324-0.06034335036310.357661216916-0.0394185573769-0.1861034175250.6531485861550.03010146206090.502195821318-24.697169679834.9011133315-10.8421255878
300.405584585586-0.06821397502830.4751773033851.561544324710.702774801241.965095188910.213668024591-0.2160017967-0.1362712631640.09999478917240.0151736718989-0.5011327230570.3374970717670.711717959032-0.2464618306830.357597367299-0.0139038219043-0.1886939679580.9310236625910.1889195776180.7702224060763.928271109812.973943357821.3289245293
310.1496110247320.3147029131020.2761388015631.326556348250.3418632284840.6913951037890.12415407837-0.147411687134-0.2091857166840.0705859414788-0.0982888686652-0.4278839055670.06001532774260.654495927596-0.08316284349190.321574830354-0.035553141484-0.1683330647821.009079897650.2091015000830.85296637290764.748462398720.180047495919.8491142882
322.32212195354-3.95792219257-2.050702077887.121946945223.234147160482.08899622890.153979963968-0.421167354066-0.07651902866940.36291486168-0.132303568755-0.4830546028950.06850256606750.488357609923-0.02566188909430.356073184705-0.20233860046-0.07359010074980.8916243143930.08251793851840.59416751778367.185225838139.019954911217.710886584
330.3980188387970.26159210371-0.008387296674530.2925868640210.01720652706850.5577147396590.00357872225337-0.1848253328380.139966512716-0.01428936625060.069698132893-0.0682339127871-0.289237433220.1167587944350.07708949565850.805735896551-0.5759412362860.07458450062420.791980254862-0.2887854010420.4109829048132.542928861567.984731737641.7285668518
340.4865724098580.233347736077-0.14428745830.379302655940.00478482985470.2148324174040.12307676528-0.2737213696880.188990473540.0840048175452-0.0482102957835-0.0329640983834-0.2596036115760.122709078962-0.020306471650.798637170419-0.4540401539910.1418296366040.862570580552-0.2756657239590.42588515147729.177057107870.535105789639.0382181264
351.619193027721.327507563571.119519810894.45208991530.9486765402150.7734233510160.198131786376-0.322815936482-0.0167261514210.277062561387-0.2115620536430.134017578749-0.20693994994-0.24565347380.04295178233050.684311040585-0.3175561095960.1604574647540.700415634778-0.2461695211020.4523761574579.9349903169763.044470799239.5389448434
360.914147603686-0.1127913229641.146898763020.021725488512-0.1804179694372.060602889430.0968445912904-0.2940800359810.551052916339-0.0616272496164-0.1274154880960.0792230455871-0.431828175878-0.1442462724260.1755502471670.955896014348-0.09006222958840.1397647656330.508407144744-0.2879067949150.690069606677.3605178631385.515950627921.0551225018
370.434471919620.3828420592410.8295672058270.3400812056580.491011575016.567333285030.403251118055-0.09540829132880.339716290908-0.084793978186-0.09718542535190.158420552508-0.0384475682750.126339652275-0.3080095298190.885093952976-0.01520963232930.1055716656510.359892141709-0.1020839625820.5858667985087.1450605610979.80930726969.76265619837
380.4208490876480.157511813586-0.2470681151430.0992160536363-0.02094456550250.267870828510.336933235609-0.198505297210.224391732788-0.00441842768041-0.02591549863950.209092764673-0.5601369567770.0163034291109-0.1813302385951.15321755043-0.08945152162590.1852403950150.405498045183-0.2010315389260.72233451819513.700299041388.641258921312.7457853597
397.706880229492.799478314251.123196971292.391366345563.428658521346.801897810030.1841167786160.07485823350690.679230836028-0.388391958467-0.05419213019480.167833792715-0.287697771033-0.273085203714-0.1386025897731.062199330570.0597065972566-0.0005624119820190.306440442068-0.0719917965940.64042497001911.321389669384.2720213236-11.7115611061
401.080374284880.08642817033620.08883351751150.5263412899660.05183262809570.105720888408-0.0427982273823-0.05378047990730.169808636428-0.02497425617630.01968678400480.0270119379614-0.2533009317750.246810305738-0.05646570123450.896640712792-0.5148241290530.2086111739050.497048589827-0.1806847008920.60950536748845.162746685984.84022352027.42362807473
411.30317547751-1.867708052140.08337136841772.95499979977-0.4094098910220.3050726131780.152054215476-0.0816478348854-0.07716158702110.00311963929449-0.203474341081-0.0281769100983-0.2685233353830.1976958895430.04915761276720.861951022184-0.4035626577440.1461237469090.4910986511-0.09407129425360.58602641888145.737537075781.23299216716.42557326683
421.16991435782-0.8069749862170.1036977846830.7484029766150.01339634744640.307017292741-0.0381255370036-0.1369962837170.4405123987160.27899652756-0.08273968259630.0785069238768-0.288111805955-0.01871655636180.1254200901260.962635976192-0.5424028647480.1561456013340.570129824207-0.2358385401290.63021585406541.528627192685.315385569918.5488684167
433.14315517788-1.255221084891.472497588885.19649111155-0.333358454180.853926930089-0.001020671608090.208176597846-0.1141909212140.060779140131-0.0215124555609-0.237245057314-0.2368181185470.332620917819-0.01692019867910.7100640053-0.446013201020.0812910042740.665830873555-0.07229317428580.47978010047254.086777008471.131255232121.670622444
443.82311374553-2.62520943525-2.266978015074.92436256221-0.7931671734493.11284605256-0.1633779810240.574470015679-0.216001281278-0.2555433947450.238734801098-0.1508901190180.001658709215730.011533781991-0.03248836837280.668395552243-0.4701125712770.09293534934410.824361766706-0.0709970352580.47532871214459.516076151661.252397182715.3205785071
450.9423895053780.180456116349-0.0184042290540.496907348471-0.4200282248790.7883472421630.177685935968-0.173410337180.555686444385-0.119580565232-0.2514089935940.302476516188-0.687334297627-0.2797322605140.08779804177360.7868300982940.1582073486110.07799952493720.428591615055-0.2087530339130.837177228799-8.1466961935978.555253268713.1770356377
460.389475995546-0.4340997021921.327700639710.510495753407-1.510802842314.551603254570.5150729057970.06865272563380.349451106716-0.315851593875-0.2857394079240.3150652887280.276634378630.259602074299-0.2130566532440.6678088964370.07001089839690.1060573780550.412857453993-0.1603510282090.724399463651-4.3690222715672.163621876811.9293130972
470.5645397954830.07956479066320.3546337392331.16128465189-0.7553878839212.272327362860.164145339833-0.2326347011180.5308520734710.115735327488-0.06898505843970.476373087584-0.760883564711-0.410301382886-0.07088620755640.6582572141040.1741267602850.1252253200230.51218773337-0.1581690345510.841820200361-14.686411696275.960978621513.3152739636
485.38006542779-1.415519363984.797727723971.73234540638-2.619075821527.058993628910.229652005566-0.5278333026330.3072575882420.217748530439-0.1074375655910.325040318212-0.791409075313-0.280534782598-0.07070975848870.481778202084-0.08378145694150.1390702456620.474722860775-0.2533354824350.622034523824-9.2426564740661.556086899928.670356112
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 5 through 48 )
2X-RAY DIFFRACTION2chain 'A' and (resid 49 through 86 )
3X-RAY DIFFRACTION3chain 'A' and (resid 87 through 123 )
4X-RAY DIFFRACTION4chain 'A' and (resid 124 through 137 )
5X-RAY DIFFRACTION5chain 'A' and (resid 138 through 176 )
6X-RAY DIFFRACTION6chain 'C' and (resid 5 through 41 )
7X-RAY DIFFRACTION7chain 'C' and (resid 42 through 76 )
8X-RAY DIFFRACTION8chain 'C' and (resid 77 through 86 )
9X-RAY DIFFRACTION9chain 'C' and (resid 87 through 137 )
10X-RAY DIFFRACTION10chain 'C' and (resid 138 through 176 )
11X-RAY DIFFRACTION11chain 'D' and (resid 5 through 48 )
12X-RAY DIFFRACTION12chain 'D' and (resid 49 through 81 )
13X-RAY DIFFRACTION13chain 'D' and (resid 82 through 95 )
14X-RAY DIFFRACTION14chain 'D' and (resid 96 through 137 )
15X-RAY DIFFRACTION15chain 'D' and (resid 138 through 176 )
16X-RAY DIFFRACTION16chain 'G' and (resid 5 through 41 )
17X-RAY DIFFRACTION17chain 'G' and (resid 42 through 158 )
18X-RAY DIFFRACTION18chain 'G' and (resid 159 through 176 )
19X-RAY DIFFRACTION19chain 'B' and (resid 5 through 48 )
20X-RAY DIFFRACTION20chain 'B' and (resid 49 through 75 )
21X-RAY DIFFRACTION21chain 'B' and (resid 76 through 137 )
22X-RAY DIFFRACTION22chain 'B' and (resid 138 through 176 )
23X-RAY DIFFRACTION23chain 'F' and (resid 5 through 41 )
24X-RAY DIFFRACTION24chain 'F' and (resid 42 through 86 )
25X-RAY DIFFRACTION25chain 'F' and (resid 87 through 126 )
26X-RAY DIFFRACTION26chain 'F' and (resid 127 through 176 )
27X-RAY DIFFRACTION27chain 'H' and (resid 5 through 40 )
28X-RAY DIFFRACTION28chain 'H' and (resid 41 through 137 )
29X-RAY DIFFRACTION29chain 'H' and (resid 138 through 176 )
30X-RAY DIFFRACTION30chain 'J' and (resid 5 through 41 )
31X-RAY DIFFRACTION31chain 'J' and (resid 42 through 137 )
32X-RAY DIFFRACTION32chain 'J' and (resid 138 through 176 )
33X-RAY DIFFRACTION33chain 'E' and (resid 5 through 48 )
34X-RAY DIFFRACTION34chain 'E' and (resid 49 through 137 )
35X-RAY DIFFRACTION35chain 'E' and (resid 138 through 176 )
36X-RAY DIFFRACTION36chain 'I' and (resid 5 through 41 )
37X-RAY DIFFRACTION37chain 'I' and (resid 42 through 76 )
38X-RAY DIFFRACTION38chain 'I' and (resid 77 through 158 )
39X-RAY DIFFRACTION39chain 'I' and (resid 159 through 176 )
40X-RAY DIFFRACTION40chain 'K' and (resid 5 through 48 )
41X-RAY DIFFRACTION41chain 'K' and (resid 49 through 95 )
42X-RAY DIFFRACTION42chain 'K' and (resid 96 through 137 )
43X-RAY DIFFRACTION43chain 'K' and (resid 138 through 163 )
44X-RAY DIFFRACTION44chain 'K' and (resid 164 through 176 )
45X-RAY DIFFRACTION45chain 'L' and (resid 5 through 48 )
46X-RAY DIFFRACTION46chain 'L' and (resid 49 through 76 )
47X-RAY DIFFRACTION47chain 'L' and (resid 77 through 137 )
48X-RAY DIFFRACTION48chain 'L' and (resid 138 through 176 )

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