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- PDB-6r2e: Crystal structure of the human thymidylate synthase (hTS) interfa... -

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Basic information

Entry
Database: PDB / ID: 6r2e
TitleCrystal structure of the human thymidylate synthase (hTS) interface variant Q62R
Components(Thymidylate synthase) x 2
KeywordsTRANSFERASE / human thymidylate synthase / folate pathway / Q62R / interface variant
Function / homology
Function and homology information


uracil metabolic process / response to organophosphorus / intestinal epithelial cell maturation / response to folic acid / Interconversion of nucleotide di- and triphosphates / response to vitamin A / thymidylate synthase / sequence-specific mRNA binding / cartilage development / tetrahydrofolate interconversion ...uracil metabolic process / response to organophosphorus / intestinal epithelial cell maturation / response to folic acid / Interconversion of nucleotide di- and triphosphates / response to vitamin A / thymidylate synthase / sequence-specific mRNA binding / cartilage development / tetrahydrofolate interconversion / thymidylate synthase activity / folic acid binding / dTMP biosynthetic process / dTTP biosynthetic process / DNA biosynthetic process / G1/S-Specific Transcription / developmental growth / dihydrofolate reductase activity / response to glucocorticoid / mRNA regulatory element binding translation repressor activity / response to progesterone / response to cytokine / liver regeneration / response to toxic substance / circadian rhythm / methylation / response to ethanol / mitochondrial inner membrane / negative regulation of translation / mitochondrial matrix / response to xenobiotic stimulus / protein homodimerization activity / mitochondrion / nucleus / cytosol / cytoplasm
Similarity search - Function
Thymidylate Synthase; Chain A / Thymidylate synthase/dCMP hydroxymethylase domain / Thymidylate synthase/dCMP hydroxymethylase / Thymidylate synthase, active site / Thymidylate synthase active site. / Thymidylate synthase / Thymidylate synthase/dCMP hydroxymethylase domain / Thymidylate synthase/dCMP hydroxymethylase superfamily / Thymidylate synthase / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Chem-FFO / Thymidylate synthase
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.55 Å
AuthorsPozzi, C. / Mangani, M.
Funding support Italy, 1items
OrganizationGrant numberCountry
Italian Association for Cancer ResearchAIRC IG16977 Italy
CitationJournal: Biomolecules / Year: 2019
Title: Evidence of Destabilization of the Human Thymidylate Synthase (hTS) Dimeric Structure Induced by the Interface Mutation Q62R.
Authors: Pozzi, C. / Lopresti, L. / Santucci, M. / Costi, M.P. / Mangani, S.
History
DepositionMar 16, 2019Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 10, 2019Provider: repository / Type: Initial release
Revision 1.1Apr 24, 2019Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc
Item: _citation.journal_id_ISSN / _citation.journal_volume ..._citation.journal_id_ISSN / _citation.journal_volume / _citation.pdbx_database_id_PubMed / _citation.title / _citation_author.identifier_ORCID
Revision 1.2Jan 24, 2024Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model
Item: _citation.country / _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Thymidylate synthase
C: Thymidylate synthase
D: Thymidylate synthase
B: Thymidylate synthase
F: Thymidylate synthase
H: Thymidylate synthase
E: Thymidylate synthase
G: Thymidylate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)304,62643
Polymers298,7388
Non-polymers5,88835
Water43,7762430
1
A: Thymidylate synthase
B: Thymidylate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)76,13711
Polymers74,7002
Non-polymers1,4379
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7440 Å2
ΔGint-109 kcal/mol
Surface area22030 Å2
MethodPISA
2
C: Thymidylate synthase
D: Thymidylate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)76,32513
Polymers74,7002
Non-polymers1,62611
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7530 Å2
ΔGint-110 kcal/mol
Surface area22060 Å2
MethodPISA
3
F: Thymidylate synthase
E: Thymidylate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)76,0369
Polymers74,6692
Non-polymers1,3677
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7010 Å2
ΔGint-83 kcal/mol
Surface area21970 Å2
MethodPISA
4
H: Thymidylate synthase
G: Thymidylate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)76,12810
Polymers74,6692
Non-polymers1,4598
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6870 Å2
ΔGint-74 kcal/mol
Surface area22060 Å2
MethodPISA
Unit cell
Length a, b, c (Å)139.939, 167.070, 189.970
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21221

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Components

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Protein , 2 types, 8 molecules ACDBFHEG

#1: Protein
Thymidylate synthase / / TSase


Mass: 37349.754 Da / Num. of mol.: 6 / Mutation: Q62R
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TYMS, TS, OK/SW-cl.29 / Plasmid: pQE80L / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P04818, thymidylate synthase
#2: Protein Thymidylate synthase / / TSase


Mass: 37319.730 Da / Num. of mol.: 2 / Mutation: Q62R
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TYMS, TS, OK/SW-cl.29 / Plasmid: pQE80L / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P04818, thymidylate synthase

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Non-polymers , 5 types, 2465 molecules

#3: Chemical
ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: SO4
#4: Chemical
ChemComp-FFO / N-[4-({[(6S)-2-amino-5-formyl-4-oxo-3,4,5,6,7,8-hexahydropteridin-6-yl]methyl}amino)benzoyl]-L-glutamic acid / [6S]-5-FORMYL-TETRAHYDROFOLATE / 6S-FOLINIC ACID


Mass: 473.439 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C20H23N7O7
#5: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Cl
#6: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#7: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 2430 / 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: 1

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Sample preparation

CrystalDensity Matthews: 4.18 Å3/Da / Density % sol: 70.56 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 9 / Details: 2.0-2.2 M ammonium sulfate, 0.1 M bicine pH 9.0

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID30B / Wavelength: 0.96861 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Feb 16, 2017
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.96861 Å / Relative weight: 1
ReflectionResolution: 2.55→94.99 Å / Num. obs: 145044 / % possible obs: 99.9 % / Observed criterion σ(I): 2 / Redundancy: 5.9 % / Biso Wilson estimate: 26.83 Å2 / CC1/2: 0.993 / Rmerge(I) obs: 0.163 / Rpim(I) all: 0.072 / Rrim(I) all: 0.178 / Net I/σ(I): 6.9
Reflection shellResolution: 2.55→2.69 Å / Redundancy: 5.3 % / Rmerge(I) obs: 0.704 / Mean I/σ(I) obs: 2.1 / Num. unique obs: 20911 / CC1/2: 0.83 / Rpim(I) all: 0.334 / Rrim(I) all: 0.782 / % possible all: 99.6

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Processing

Software
NameVersionClassification
REFMAC5.8.0238refinement
XDSdata reduction
SCALAdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1HVY
Resolution: 2.55→94.99 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.927 / SU B: 16.576 / SU ML: 0.198 / Cross valid method: THROUGHOUT / ESU R: 0.326 / ESU R Free: 0.264
RfactorNum. reflection% reflectionSelection details
Rfree0.25834 7182 5 %RANDOM
Rwork0.19643 ---
obs0.19948 137694 99.79 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 44.012 Å2
Baniso -1Baniso -2Baniso -3
1--0.24 Å20 Å20 Å2
2--0.24 Å20 Å2
3---0.01 Å2
Refine analyzeLuzzati coordinate error obs: 0.334 Å
Refinement stepCycle: LAST / Resolution: 2.55→94.99 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18544 0 377 2430 21351
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.01219397
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg2.1671.64226260
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.79852299
X-RAY DIFFRACTIONr_dihedral_angle_2_deg33.60821.0861077
X-RAY DIFFRACTIONr_dihedral_angle_3_deg19.373153195
X-RAY DIFFRACTIONr_dihedral_angle_4_deg21.41515158
X-RAY DIFFRACTIONr_chiral_restr0.1480.22386
X-RAY DIFFRACTIONr_gen_planes_refined0.010.0215076
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it2.1531.739238
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it3.5182.57611520
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it3.242.04110159
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined8.65524.24929808
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.55→2.616 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.389 554 -
Rwork0.315 10032 -
obs--99.51 %
Refinement TLS params.

Method: refined / Refine-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)
16.21071.62974.32080.43931.00714.73230.4282-0.2473-0.83990.1353-0.0475-0.2309-0.201-0.1302-0.38070.36930.0301-0.04930.27010.08970.305353.2685-28.1364-14.8441
23.32332.53681.33824.53372.53841.4326-0.0129-0.0066-0.04730.23250.0139-0.0860.1267-0.0171-0.0010.42350.0313-0.00470.21620.01690.270743.9725-33.5306-23.4272
34.38332.0194-4.83955.5423-1.7915.39380.30210.6136-0.080.1841-0.350.1413-0.358-0.7320.04790.3146-0.0194-0.02640.28970.00260.296739.7871-26.2839-37.5717
40.14160.5009-0.11021.7997-0.40610.09770.049-0.0086-0.01270.0455-0.06140.00670.03770.02960.01240.38410.1231-0.01620.2317-0.00580.303243.4816-24.2924-20.2006
510.24221.1156-5.71913.7743-0.03793.2875-0.0208-0.2252-0.3630.1295-0.1566-0.21350.02780.09590.17740.23680.0073-0.06660.33550.05350.298758.2067-16.657-9.6152
60.27930.0513-0.39620.1227-0.13550.64530.0203-0.014-0.00460.0149-0.1027-0.0473-0.05520.18050.08240.2596-0.0203-0.04970.3380.08030.320158.3252-11.493-27.2155
74.9982-0.24173.20030.899-0.33062.39730.06760.14570.2668-0.17860.00510.01920.03520.2198-0.07270.38580.03230.05910.22510.02110.265351.2143-8.1142-41.7671
81.876-0.30860.90180.0565-0.14450.44620.0795-0.13060.054-0.0118-0.0372-0.03260.0984-0.0691-0.04230.4198-0.0082-0.04030.25780.06810.233146.4057-1.3464-31.0815
91.4624-1.0734-1.48280.9720.1446.38240.14080.00360.0113-0.0559-0.04620.0007-0.41380.1395-0.09460.3753-0.0411-0.03990.20770.05460.278846.29436.0499-32.5661
103.02291.2512-0.75420.80691.17847.87730.0647-0.109-0.2282-0.068-0.0551-0.1036-0.4865-0.0332-0.00970.3686-0.0243-0.00780.2101-0.00230.286646.63651.9864-10.2356
110.16330.21750.52880.30060.73521.83750.07180.0073-0.00080.04090.0047-0.04270.0395-0.0867-0.07660.475-0.00180.03250.24150.04080.226938.3202-3.729-20.8778
120.05220.2119-0.20351.19060.01333.14220.0050.00690.02420.01180.02330.03760.01510.0593-0.02830.3183-0.00610.0050.31930.06640.268442.0521-8.472-28.0656
130.45790.1612-0.44840.85161.02942.2420.0352-0.01490.01260.03950.00370.00830.0040.1176-0.03890.38130.0334-0.03190.26120.01310.264346.5299-14.1403-16.1986
140.24920.141-0.21910.66810.58041.0616-0.0109-0.1083-0.0616-0.0078-0.0948-0.02890.04990.11450.10560.34090.0486-0.01880.27190.03850.296951.1743-16.5307-20.5829
159.86843.12368.60233.01521.23518.59760.3802-0.0781-0.54550.06050.028-0.30040.4106-0.094-0.40810.32760.0994-0.01730.20320.02530.287358.5751-33.0176-22.3784
161.397-0.2853-1.82880.05990.35452.65790.0031-0.0936-0.0423-0.0027-0.00220.02140.04790.4399-0.00090.22510.0137-0.04420.41050.00080.316464.1882-16.407-13.1485
174.23111.5610.91640.62070.48770.7032-0.14890.2193-0.044-0.1760.1672-0.0304-0.45020.3245-0.01830.3969-0.1653-0.02810.31230.03780.33563.27210.2207-14.7556
187.85664.3516-0.62844.55673.5397.0906-0.0745-0.66910.1823-0.31280.17960.0452-0.47231.0329-0.10510.3114-0.09630.01760.26880.05570.264161.89090.2912-20.5587
190.42930.133-0.3445.2952.98882.1525-0.008-0.2012-0.09850.16490.094-0.16640.08620.3454-0.0860.22260.0312-0.07090.36430.01670.337566.885-16.8524-18.7494
208.487-5.37121.42144.316-1.19770.33910.06430.6934-0.1182-0.2632-0.1481-0.18850.09640.04650.08380.28670.00130.06510.2964-0.01640.231656.5287-24.6993-35.033
211.73762.1914-2.5022.8062-3.18373.6217-0.09280.03630.0009-0.24270.12480.08070.2384-0.0827-0.0320.4636-0.0225-0.08460.18060.0410.335530.1126-26.9839-4.3917
227.94733.36126.10934.59174.82336.2810.2736-0.0631-0.2791-0.00090.0626-0.30250.1119-0.0107-0.33620.3663-0.0243-0.01510.25730.03980.26136.8548-19.35042.2493
230.1644-0.283-0.3581.89140.4051.0953-0.0638-0.1359-0.0537-0.1740.06260.2714-0.14220.3340.00120.41550.03190.01380.20620.03210.256237.4307-6.32130.6586
246.05413.1164-1.18825.1392-2.51691.2640.22550.56680.27390.1472-0.2694-0.0541-0.04210.17460.04390.20770.02290.00150.27790.04220.224233.1252-23.4569-12.0197
250.7097-2.0607-0.88068.32721.24111.8589-0.0284-0.1106-0.18640.0064-0.11570.55820.07120.35130.14410.2993-0.023-0.01830.24770.01230.349621.5387-27.5564-15.6269
260.6008-0.670.14840.8155-0.18670.04770.12020.1339-0.07960.0289-0.12970.1267-0.02630.02160.00950.37810.05970.0230.21350.02220.328916.5287-10.9508-12.5748
271.76870.2725-2.62981.30260.10664.12160.11120.03890.0693-0.0396-0.01940.1259-0.2252-0.0619-0.09180.29630.09290.01020.26440.03820.344513.9132-1.8132-11.0583
281.94172.3031-1.02178.8056-1.28170.53890.1393-0.15880.05030.0525-0.10690.1162-0.0780.0738-0.03240.35920.01660.03660.2309-0.01410.277423.91618.8737-7.0612
290.40860.34061.57570.30621.34556.1375-0.03810.0460.03710.00560.0553-0.0536-0.13890.1656-0.01720.32820.0439-0.00530.17660.01950.428821.922212.1206-12.9669
302.32361.25850.32790.68430.18150.05940.0178-0.0029-0.3531-0.03390.0073-0.1995-0.0665-0.0457-0.02510.47130.17610.01610.19480.02190.290625.1821-0.6751-22.6891
312.50732.35190.6853.45783.88578.7813-0.30380.23830.0045-0.43380.2820.074-0.430.00840.02190.36250.0384-0.04940.22820.11740.333221.53748.6339-23.6901
320.14840.6040.76953.15953.92454.93530.0883-0.05830.0102-0.3579-0.2760.0753-0.3915-0.48780.18770.42450.11180.00710.34940.0480.193722.3953-1.3679-30.3491
335.94092.23274.58390.85221.73563.5511-0.16430.4127-0.132-0.1290.18690.0042-0.21640.3031-0.02250.38520.0764-0.15870.23920.01340.263426.8619-17.5143-34.7994
340.11510.2507-0.08041.83980.78250.8994-0.0580.07230.0330.03190.24450.0364-0.01270.0133-0.18650.35590.0554-0.00080.24090.01240.303931.9229-9.9101-22.7232
350.12530.02690.15870.01410.060.98320.0940.0250.09450.0299-0.03810.01590.0276-0.1024-0.05580.36650.0345-0.00750.2369-0.00210.299826.8642-16.2925-10.9643
361.1357-0.6205-0.38760.53280.30890.18210.01610.01370.12060.2293-0.06010.09490.1284-0.050.0440.4972-0.15010.01060.2022-0.00250.290619.403-27.4643-2.3926
371.9492-0.00740.0690.8172.44787.3490.23490.3336-0.23660.0771-0.1325-0.030.2214-0.3148-0.10240.1885-0.0372-0.10340.3771-0.00870.34019.548-22.7107-22.9334
384.6427-2.0016-3.66520.86421.58272.90040.18190.17470.1884-0.0682-0.0605-0.0748-0.1192-0.12-0.12140.22620.0354-0.04070.32950.04770.292813.7704-13.5512-30.1253
391.79391.94210.22755.9703-4.74396.67980.1379-0.09620.0131-0.15960.16970.4050.3235-0.6034-0.30750.21620.0769-0.04350.3824-0.11320.316610.0808-19.501-16.4597
402.69393.97680.18497.69160.30420.02780.1537-0.190.02890.0629-0.16960.0567-0.0388-0.05650.01590.3140.01950.01180.2690.00410.290219.748-12.17861.9008
416.6771.4503-4.70730.3173-1.00785.13450.4141-0.22660.4930.0923-0.03980.08380.1589-0.0348-0.37430.3235-0.0059-0.00020.1965-0.05920.319986.509-55.3406-25.2026
425.31083.2357-1.59683.0771-1.79511.09350.1583-0.44990.3947-0.3008-0.1720.09860.2510.08320.01370.4228-0.00320.04260.1884-0.02260.287194.289-51.5209-33.5243
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1288.5077-1.43783.79422.4950.57992.47960.53170.4739-0.3302-0.1393-0.40640.25610.3840.144-0.12530.52120.1690.0120.2719-0.0520.172117.9553-32.5393-55.0016
1294.25041.82494.644510.02632.47885.1016-0.0110.21450.052-0.1778-0.0413-0.0816-0.03670.22760.05220.28590.03980.08740.28510.05820.2821124.3686-27.8928-54.3899
1300.64120.2531.27390.13750.4492.64350.01620.007-0.0859-0.03530.0952-0.0939-0.069-0.1388-0.11150.44050.04250.09940.23170.00350.2746119.0848-17.1093-43.1742
1311.3023-0.8932-0.63973.2538-2.29033.13780.2629-0.14160.145-0.3143-0.1189-0.0311-0.01590.316-0.14390.3007-0.05080.07180.35220.04330.1948124.0306-13.8252-48.3198
1322.49762.27962.20762.98223.02213.07830.176-0.135-0.0533-0.31450.0748-0.2442-0.38970.0808-0.25070.397-0.03260.04080.19720.08110.3059118.2162-5.3422-28.3131
1330.34460.49430.2070.73130.31230.1452-0.0633-0.00860.0282-0.0109-0.01040.08870.020.04470.07370.45290.05850.06970.25230.07590.2347111.2296-17.9084-41.213
1340.1473-0.16170.14570.1969-0.17860.16660.06330.01720.0776-0.0601-0.0656-0.03280.06080.03430.00230.3921-0.00620.02090.25030.00470.2806114.1043-21.1778-26.469
1350.1915-0.2148-0.95111.41382.06975.6554-0.05990.0158-0.0881-0.0474-0.023-0.19310.1084-0.06210.08290.39320.01850.04480.16340.03130.3285109.2252-44.3511-31.1994
1362.14542.33860.35564.635-0.42290.84090.2738-0.29940.14460.3066-0.4177-0.01470.25840.06820.14390.36680.0250.02760.24460.05040.2201117.2292-36.911-16.6187
1372.938-2.2568-0.55971.78310.44940.1344-0.2278-0.53640.31130.06310.3716-0.25680.00640.0945-0.14380.32350.0317-0.04430.3324-0.00890.3558132.8899-17.574-21.0965
1382.71042.8234-0.52972.9832-0.49880.19840.06310.0531-0.53110.0590.008-0.6736-0.1347-0.0086-0.07110.28740.00380.03980.2224-0.00760.4763131.3749-20.8173-25.998
1391.925-1.12291.00880.7832-0.6320.54410.01670.1329-0.17280.21480.0220.0242-0.06580.0427-0.03870.47820.1412-0.01580.0719-0.04390.2134122.0157-40.3741-20.506
1409.08371.24761.73620.1910.22530.35680.14920.3986-0.20180.0214-0.02110.00650.03830.1149-0.12810.38670.0484-0.01720.3216-0.08790.3358116.0683-41.4674-38.4232
1416.35113.7349-6.32452.2546-3.84346.5636-0.3309-0.2302-0.4782-0.1382-0.0022-0.21230.2013-0.05310.33310.24850.03090.06240.42790.10440.363685.8894-20.4723-20.4512
1422.92370.95562.60580.88451.05362.4020.13490.009-0.10530.22960.0027-0.12110.1422-0.0353-0.13760.44770.06010.05290.32830.03040.190893.8201-12.4646-17.0328
1432.4796-0.42512.86930.1639-0.4943.3651-0.2773-0.1360.26480.0493-0.096-0.1902-0.435-0.16710.37330.35490.0061-0.10680.20570.13320.3905103.7461-3.998-16.4962
1440.8341.44311.11552.52041.96471.56270.1575-0.11340.01890.1968-0.22840.04070.073-0.15270.07080.3747-0.03290.0860.2214-0.00280.3074102.8367-5.712-20.6073
1456.24271.79176.57310.63471.65837.41460.0965-0.19460.0691-0.0903-0.1770.05490.4481-0.00380.08050.37810.00650.04890.25650.06660.24489.859-23.2715-28.1025
1460.0292-0.0594-0.10811.41922.3273.83430.0827-0.03140.04380.00180.059-0.0482-0.00780.0561-0.14170.3207-0.00840.00520.31010.03890.28882.0705-10.5586-30.7686
1472.3672.59450.83263.52431.08160.335-0.21430.19920.1347-0.16860.17170.1473-0.05420.05540.04260.39550.0423-0.02120.2680.12040.255991.2713-4.7179-44.5624
1484.70991.33980.03780.88640.14620.11310.12880.09430.32-0.0098-0.00130.0039-0.1263-0.1029-0.12740.40660.10490.04780.16850.11410.340895.89326.3211-39.6629
1490.30680.23661.73240.18441.34299.8423-0.0819-0.04340.0125-0.0852-0.0364-0.0037-0.5797-0.23680.11830.31530.06930.04750.3240.08010.3327100.26729.6352-45.9551
1500.2219-0.25010.12241.46070.93811.05150.02690.06480.0612-0.1181-0.11380.0071-0.0491-0.01530.08690.4789-0.0174-0.01760.21170.12640.2237100.6561-6.3713-50.0106
1510.796-1.72031.67583.7911-4.07597.43710.08360.0231-0.1344-0.0792-0.04460.2254-0.02970.1708-0.03910.4144-0.0244-0.04360.21560.00040.242496.4316-27.1332-48.6634
1520.09210.071-0.18930.0646-0.11780.64760.03860.0701-0.07050.04190.0136-0.1-0.2011-0.1451-0.05220.4643-0.0111-0.0010.21760.07110.2868104.9078-11.096-40.2286
1530.5249-0.2260.53950.1004-0.22140.66530.1662-0.00990.0519-0.0455-0.0167-0.03960.2162-0.0283-0.14940.471-0.0511-0.00860.18870.05330.341796.052-20.6033-34.1873
1540.6583-0.9127-0.53341.44790.33231.35650.07210.1139-0.0138-0.0916-0.1337-0.0014-0.1382-0.21680.06160.3554-0.0129-0.03690.26760.00850.280288.1734-16.7244-37.7853
1550.33720.42940.24770.67090.41380.5280.0555-0.00690.1079-0.0287-0.0624-0.00970.0319-0.10010.00690.32480.02030.00920.25990.03590.303689.9734-10.0239-21.3908
1565.8041-4.9191-2.20514.2621.79240.9021-0.049-0.0117-0.3462-0.21750.04590.44710.2393-0.04590.00310.7731-0.2289-0.43030.30270.07690.275676.3835-18.4217-42.5486
1570.15630.1963-0.63053.6669-0.54052.60730.01470.09970.09080.00020.3804-0.0208-0.1508-0.3021-0.39510.3363-0.0031-0.0160.40270.00530.193985.9087-16.8475-52.0361
1589.25851.7409-0.85730.9704-1.20741.78680.04630.00660.0274-0.36270.42030.29080.6226-0.662-0.46650.3824-0.105-0.1970.39690.12350.247880.1053-12.0352-46.7112
1593.87111.99721.84725.0747.441611.3236-0.08130.1114-0.0172-0.1402-0.03450.1083-0.2676-0.13680.11580.27940.03530.01890.27760.07970.31875.5175-11.1719-28.3337
16013.63452.2516-4.84190.3918-0.87922.28910.3310.05930.50170.0984-0.00240.0993-0.2578-0.1885-0.32860.29890.0503-0.00240.258-0.0020.314590.01992.5358-24.9047
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A26 - 35
2X-RAY DIFFRACTION2A36 - 44
3X-RAY DIFFRACTION3A45 - 53
4X-RAY DIFFRACTION4A54 - 66
5X-RAY DIFFRACTION5A67 - 71
6X-RAY DIFFRACTION6A72 - 99
7X-RAY DIFFRACTION7A100 - 127
8X-RAY DIFFRACTION8A128 - 144
9X-RAY DIFFRACTION9A145 - 160
10X-RAY DIFFRACTION10A161 - 174
11X-RAY DIFFRACTION11A175 - 185
12X-RAY DIFFRACTION12A186 - 201
13X-RAY DIFFRACTION13A202 - 222
14X-RAY DIFFRACTION14A223 - 264
15X-RAY DIFFRACTION15A265 - 275
16X-RAY DIFFRACTION16A276 - 280
17X-RAY DIFFRACTION17A281 - 288
18X-RAY DIFFRACTION18A289 - 293
19X-RAY DIFFRACTION19A294 - 304
20X-RAY DIFFRACTION20A305 - 313
21X-RAY DIFFRACTION21B25 - 35
22X-RAY DIFFRACTION22B36 - 43
23X-RAY DIFFRACTION23B44 - 60
24X-RAY DIFFRACTION24B61 - 65
25X-RAY DIFFRACTION25B66 - 72
26X-RAY DIFFRACTION26B73 - 98
27X-RAY DIFFRACTION27B99 - 110
28X-RAY DIFFRACTION28B111 - 122
29X-RAY DIFFRACTION29B123 - 129
30X-RAY DIFFRACTION30B130 - 144
31X-RAY DIFFRACTION31B145 - 150
32X-RAY DIFFRACTION32B151 - 162
33X-RAY DIFFRACTION33B163 - 173
34X-RAY DIFFRACTION34B174 - 207
35X-RAY DIFFRACTION35B208 - 269
36X-RAY DIFFRACTION36B270 - 278
37X-RAY DIFFRACTION37B279 - 284
38X-RAY DIFFRACTION38B285 - 289
39X-RAY DIFFRACTION39B290 - 302
40X-RAY DIFFRACTION40B303 - 313
41X-RAY DIFFRACTION41C26 - 35
42X-RAY DIFFRACTION42C36 - 41
43X-RAY DIFFRACTION43C42 - 50
44X-RAY DIFFRACTION44C51 - 66
45X-RAY DIFFRACTION45C67 - 71
46X-RAY DIFFRACTION46C72 - 99
47X-RAY DIFFRACTION47C100 - 109
48X-RAY DIFFRACTION48C110 - 126
49X-RAY DIFFRACTION49C127 - 144
50X-RAY DIFFRACTION50C145 - 160
51X-RAY DIFFRACTION51C161 - 174
52X-RAY DIFFRACTION52C175 - 193
53X-RAY DIFFRACTION53C194 - 207
54X-RAY DIFFRACTION54C208 - 255
55X-RAY DIFFRACTION55C256 - 269
56X-RAY DIFFRACTION56C270 - 274
57X-RAY DIFFRACTION57C275 - 285
58X-RAY DIFFRACTION58C286 - 294
59X-RAY DIFFRACTION59C295 - 307
60X-RAY DIFFRACTION60C308 - 313
61X-RAY DIFFRACTION61D26 - 34
62X-RAY DIFFRACTION62D35 - 39
63X-RAY DIFFRACTION63D40 - 48
64X-RAY DIFFRACTION64D49 - 63
65X-RAY DIFFRACTION65D64 - 70
66X-RAY DIFFRACTION66D71 - 99
67X-RAY DIFFRACTION67D100 - 122
68X-RAY DIFFRACTION68D123 - 131
69X-RAY DIFFRACTION69D132 - 146
70X-RAY DIFFRACTION70D147 - 153
71X-RAY DIFFRACTION71D154 - 163
72X-RAY DIFFRACTION72D164 - 173
73X-RAY DIFFRACTION73D174 - 207
74X-RAY DIFFRACTION74D208 - 238
75X-RAY DIFFRACTION75D239 - 265
76X-RAY DIFFRACTION76D266 - 279
77X-RAY DIFFRACTION77D280 - 285
78X-RAY DIFFRACTION78D286 - 294
79X-RAY DIFFRACTION79D295 - 306
80X-RAY DIFFRACTION80D307 - 313
81X-RAY DIFFRACTION81E26 - 37
82X-RAY DIFFRACTION82E38 - 43
83X-RAY DIFFRACTION83E44 - 61
84X-RAY DIFFRACTION84E62 - 70
85X-RAY DIFFRACTION85E71 - 90
86X-RAY DIFFRACTION86E91 - 98
87X-RAY DIFFRACTION87E99 - 114
88X-RAY DIFFRACTION88E115 - 127
89X-RAY DIFFRACTION89E128 - 140
90X-RAY DIFFRACTION90E141 - 162
91X-RAY DIFFRACTION91E163 - 174
92X-RAY DIFFRACTION92E175 - 199
93X-RAY DIFFRACTION93E200 - 231
94X-RAY DIFFRACTION94E232 - 264
95X-RAY DIFFRACTION95E265 - 275
96X-RAY DIFFRACTION96E276 - 280
97X-RAY DIFFRACTION97E281 - 288
98X-RAY DIFFRACTION98E289 - 296
99X-RAY DIFFRACTION99E297 - 304
100X-RAY DIFFRACTION100E305 - 313
101X-RAY DIFFRACTION101F26 - 35
102X-RAY DIFFRACTION102F36 - 41
103X-RAY DIFFRACTION103F42 - 50
104X-RAY DIFFRACTION104F51 - 65
105X-RAY DIFFRACTION105F66 - 82
106X-RAY DIFFRACTION106F83 - 98
107X-RAY DIFFRACTION107F99 - 109
108X-RAY DIFFRACTION108F110 - 125
109X-RAY DIFFRACTION109F126 - 135
110X-RAY DIFFRACTION110F136 - 154
111X-RAY DIFFRACTION111F155 - 162
112X-RAY DIFFRACTION112F163 - 174
113X-RAY DIFFRACTION113F175 - 194
114X-RAY DIFFRACTION114F195 - 211
115X-RAY DIFFRACTION115F212 - 265
116X-RAY DIFFRACTION116F266 - 272
117X-RAY DIFFRACTION117F273 - 285
118X-RAY DIFFRACTION118F286 - 294
119X-RAY DIFFRACTION119F295 - 307
120X-RAY DIFFRACTION120F308 - 313
121X-RAY DIFFRACTION121G26 - 36
122X-RAY DIFFRACTION122G37 - 44
123X-RAY DIFFRACTION123G45 - 60
124X-RAY DIFFRACTION124G61 - 65
125X-RAY DIFFRACTION125G66 - 81
126X-RAY DIFFRACTION126G82 - 98
127X-RAY DIFFRACTION127G99 - 114
128X-RAY DIFFRACTION128G115 - 124
129X-RAY DIFFRACTION129G125 - 130
130X-RAY DIFFRACTION130G131 - 144
131X-RAY DIFFRACTION131G145 - 160
132X-RAY DIFFRACTION132G161 - 174
133X-RAY DIFFRACTION133G175 - 198
134X-RAY DIFFRACTION134G199 - 256
135X-RAY DIFFRACTION135G257 - 268
136X-RAY DIFFRACTION136G269 - 279
137X-RAY DIFFRACTION137G280 - 286
138X-RAY DIFFRACTION138G287 - 299
139X-RAY DIFFRACTION139G300 - 307
140X-RAY DIFFRACTION140G308 - 313
141X-RAY DIFFRACTION141H26 - 32
142X-RAY DIFFRACTION142H33 - 40
143X-RAY DIFFRACTION143H41 - 50
144X-RAY DIFFRACTION144H51 - 61
145X-RAY DIFFRACTION145H62 - 68
146X-RAY DIFFRACTION146H69 - 85
147X-RAY DIFFRACTION147H86 - 98
148X-RAY DIFFRACTION148H99 - 124
149X-RAY DIFFRACTION149H125 - 129
150X-RAY DIFFRACTION150H130 - 162
151X-RAY DIFFRACTION151H163 - 174
152X-RAY DIFFRACTION152H175 - 199
153X-RAY DIFFRACTION153H200 - 220
154X-RAY DIFFRACTION154H221 - 244
155X-RAY DIFFRACTION155H245 - 277
156X-RAY DIFFRACTION156H278 - 284
157X-RAY DIFFRACTION157H285 - 289
158X-RAY DIFFRACTION158H290 - 296
159X-RAY DIFFRACTION159H297 - 305
160X-RAY DIFFRACTION160H306 - 313

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