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- PDB-4o0n: 2.4 Angstrom Resolution Crystal Structure of Putative Nucleoside ... -

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Basic information

Entry
Database: PDB / ID: 4o0n
Title2.4 Angstrom Resolution Crystal Structure of Putative Nucleoside Diphosphate Kinase from Toxoplasma gondii.
ComponentsNucleoside diphosphate kinase
KeywordsTRANSFERASE / Structural Genomics / NIAID / National Institute of Allergy and Infectious Diseases / Center for Structural Genomics of Infectious Diseases / CSGID / 2-Layer Sandwich / Putative Nucleoside Diphosphate Kinase
Function / homology
Function and homology information


nucleoside-diphosphate kinase / CTP biosynthetic process / UTP biosynthetic process / GTP biosynthetic process / nucleoside diphosphate kinase activity / phosphorylation / ATP binding
Similarity search - Function
Nucleoside diphosphate kinase-like domain / Nucleoside diphosphate kinase, active site / Nucleoside diphosphate kinase (NDPK) active site signature. / Nucleoside diphosphate kinase / Nucleoside diphosphate kinase-like domain / Nucleoside diphosphate kinase / NDK / Nucleoside diphosphate kinase-like domain superfamily / Alpha-Beta Plaits / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Nucleoside diphosphate kinase / Nucleoside diphosphate kinase
Similarity search - Component
Biological speciesToxoplasma gondii ME49 (eukaryote)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.4 Å
AuthorsMinasov, G. / Ruan, J. / Ngo, H. / Shuvalova, L. / Dubrovska, I. / Flores, K. / Shanmugam, D. / Roos, D. / Anderson, W.F. / Center for Structural Genomics of Infectious Diseases (CSGID)
CitationJournal: Front Cell Infect Microbiol / Year: 2018
Title: CSGID Solves Structures and Identifies Phenotypes for Five Enzymes in Toxoplasma gondii .
Authors: Lykins, J.D. / Filippova, E.V. / Halavaty, A.S. / Minasov, G. / Zhou, Y. / Dubrovska, I. / Flores, K.J. / Shuvalova, L.A. / Ruan, J. / El Bissati, K. / Dovgin, S. / Roberts, C.W. / Woods, S. ...Authors: Lykins, J.D. / Filippova, E.V. / Halavaty, A.S. / Minasov, G. / Zhou, Y. / Dubrovska, I. / Flores, K.J. / Shuvalova, L.A. / Ruan, J. / El Bissati, K. / Dovgin, S. / Roberts, C.W. / Woods, S. / Moulton, J.D. / Moulton, H. / McPhillie, M.J. / Muench, S.P. / Fishwick, C.W.G. / Sabini, E. / Shanmugam, D. / Roos, D.S. / McLeod, R. / Anderson, W.F. / Ngo, H.M.
History
DepositionDec 13, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 25, 2013Provider: repository / Type: Initial release
Revision 1.1Jan 22, 2014Group: Database references / Structure summary
Revision 1.2Nov 22, 2017Group: Refinement description / Category: software / Item: _software.name
Revision 1.3Jan 27, 2021Group: Database references / Derived calculations
Category: citation / citation_author ...citation / citation_author / struct_ref_seq_dif / struct_site
Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id
Revision 1.4Sep 20, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Nucleoside diphosphate kinase
B: Nucleoside diphosphate kinase
C: Nucleoside diphosphate kinase
D: Nucleoside diphosphate kinase
E: Nucleoside diphosphate kinase
F: Nucleoside diphosphate kinase
G: Nucleoside diphosphate kinase
H: Nucleoside diphosphate kinase
I: Nucleoside diphosphate kinase
J: Nucleoside diphosphate kinase
K: Nucleoside diphosphate kinase
L: Nucleoside diphosphate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)236,04326
Polymers234,69912
Non-polymers1,34514
Water9,872548
1
A: Nucleoside diphosphate kinase
B: Nucleoside diphosphate kinase
C: Nucleoside diphosphate kinase
D: Nucleoside diphosphate kinase
E: Nucleoside diphosphate kinase
F: Nucleoside diphosphate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)118,11814
Polymers117,3496
Non-polymers7698
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17370 Å2
ΔGint-79 kcal/mol
Surface area35740 Å2
MethodPISA
2
G: Nucleoside diphosphate kinase
H: Nucleoside diphosphate kinase
I: Nucleoside diphosphate kinase
J: Nucleoside diphosphate kinase
K: Nucleoside diphosphate kinase
L: Nucleoside diphosphate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)117,92612
Polymers117,3496
Non-polymers5766
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area17310 Å2
ΔGint-83 kcal/mol
Surface area35640 Å2
MethodPISA
Unit cell
Length a, b, c (Å)73.385, 121.591, 212.274
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

#1: Protein
Nucleoside diphosphate kinase


Mass: 19558.209 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Toxoplasma gondii ME49 (eukaryote) / Strain: ME49 / Gene: TGME49_295350 / Plasmid: pMCSG28 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3)/pMagic
References: UniProt: S8FF85, UniProt: B9Q287*PLUS, nucleoside-diphosphate kinase
#2: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: SO4
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 548 / 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: 2.02 Å3/Da / Density % sol: 39.04 %
Crystal growTemperature: 295 K / Method: vapor diffusion, sitting drop / pH: 5.5
Details: Protein: 7.5 mG/mL, 0.5 M Sodium chloride, 0.01 M Tris-HCL buffer pH 8.3; Screen: Classics II (F6), 0.2M Ammonium sulfate, 0.1M PIS-TRIS pH 5.5, 25% (w/v) PEG 3350., VAPOR DIFFUSION, SITTING ...Details: Protein: 7.5 mG/mL, 0.5 M Sodium chloride, 0.01 M Tris-HCL buffer pH 8.3; Screen: Classics II (F6), 0.2M Ammonium sulfate, 0.1M PIS-TRIS pH 5.5, 25% (w/v) PEG 3350., VAPOR DIFFUSION, SITTING DROP, temperature 295K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Nov 6, 2013 / Details: Beryllium lenses
RadiationMonochromator: Diamond / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 2.4→30 Å / Num. all: 75092 / Num. obs: 75092 / % possible obs: 99.6 % / Observed criterion σ(I): -3 / Redundancy: 5.7 % / Biso Wilson estimate: 51 Å2 / Rmerge(I) obs: 0.084 / Rsym value: 0.084 / Net I/σ(I): 18.2
Reflection shellResolution: 2.4→2.44 Å / Redundancy: 5.8 % / Rmerge(I) obs: 0.523 / Mean I/σ(I) obs: 3.2 / Num. unique all: 3725 / Rsym value: 0.523 / % possible all: 99.8

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Processing

Software
NameVersionClassification
Blu-IceMaxdata collection
PHASERphasing
REFMAC5.7.0032refinement
HKL-3000data reduction
HKL-3000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 1NDL

1ndl


Resolution: 2.4→29.49 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.93 / SU B: 16.558 / SU ML: 0.197
Isotropic thermal model: Thermal Factors Individually Isotropically Refined
Cross valid method: THROUGHOUT / ESU R: 0.619 / ESU R Free: 0.272 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.23791 3771 5 %RANDOM
Rwork0.19229 ---
all0.19462 71019 --
obs0.19462 71019 99.53 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 48.676 Å2
Baniso -1Baniso -2Baniso -3
1-1.2 Å2-0 Å2-0 Å2
2--0.34 Å20 Å2
3----1.54 Å2
Refinement stepCycle: LAST / Resolution: 2.4→29.49 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms14699 0 70 548 15317
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0070.01915299
X-RAY DIFFRACTIONr_bond_other_d0.0010.0214493
X-RAY DIFFRACTIONr_angle_refined_deg1.2191.9620688
X-RAY DIFFRACTIONr_angle_other_deg0.706333452
X-RAY DIFFRACTIONr_dihedral_angle_1_deg2.50551863
X-RAY DIFFRACTIONr_dihedral_angle_2_deg21.30523.51715
X-RAY DIFFRACTIONr_dihedral_angle_3_deg9.267152748
X-RAY DIFFRACTIONr_dihedral_angle_4_deg11.82115130
X-RAY DIFFRACTIONr_chiral_restr0.0710.22192
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.02117157
X-RAY DIFFRACTIONr_gen_planes_other0.0010.023509
X-RAY DIFFRACTIONr_mcbond_it1.3632.3267437
X-RAY DIFFRACTIONr_mcbond_other1.3622.3257436
X-RAY DIFFRACTIONr_mcangle_it2.1743.4789305
X-RAY DIFFRACTIONr_mcangle_other2.1743.4799306
X-RAY DIFFRACTIONr_scbond_it1.6852.5247862
X-RAY DIFFRACTIONr_scbond_other1.5872.4927807
X-RAY DIFFRACTIONr_scangle_other2.5783.66711300
X-RAY DIFFRACTIONr_long_range_B_refined5.39418.84118056
X-RAY DIFFRACTIONr_long_range_B_other5.2618.69517912
LS refinement shellResolution: 2.4→2.462 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.343 271 -
Rwork0.261 5181 -
obs-5181 99.71 %
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)
12.51630.25440.54651.0305-0.2391.0663-0.1840.02440.22760.0980.1148-0.1473-0.55790.15990.06920.3088-0.1038-0.00680.104-0.00180.1145-7.52146.252719.2103
20.0454-0.038-0.16381.54470.18581.3442-0.02650.03510.05630.1523-0.0547-0.0985-0.3915-0.08050.08110.4301-0.06-0.07110.1480.02970.3265-12.803115.287411.2494
33.4889-0.73581.35011.8522-0.96671.7674-0.12460.16450.1889-0.0465-0.0024-0.001-0.34090.14850.1270.2281-0.0547-0.01010.08960.02760.1065-16.21891.59839.6603
43.717110.35492.682831.141715.278428.7453-0.08840.02980.2621-0.51570.06890.6124-0.77190.02450.01950.2533-0.05420.05650.08210.09850.2196-1.283513.10156.7042
51.8897-1.2363-0.08217.7682-1.07563.30560.02290.02690.24110.2349-0.0963-0.5028-0.49240.30950.07340.2319-0.2074-0.00210.1987-0.01880.15814.19416.526220.4584
618.77928.2614-12.987914.8576-0.97921.0498-0.26971.16110.1399-0.7040.49251.44721.5119-0.7185-0.22280.362-0.0635-0.11610.172-0.07090.287-11.0824-36.46769.9728
71.34710.02020.0970.44490.18370.45710.04440.1215-0.0434-0.0159-0.0129-0.097-0.02350.1921-0.03150.1046-0.033-0.01030.13270.00630.07243.2585-23.096317.4202
86.6486-0.13178.27163.0686-0.470210.35780.02370.9545-0.0888-0.4948-0.0028-0.4222-0.01091.1033-0.02090.33260.00470.05690.4594-0.02590.3006-0.1592-11.44098.051
91.09540.3566-0.09541.4524-0.65180.88890.08370.0172-0.0571-0.0527-0.0929-0.1538-0.00750.35940.00910.1001-0.03240.00150.1798-0.02380.112.4885-22.018914.045
108.2314-0.8852.46032.3351-0.03565.13790.37650.1466-0.6967-0.012-0.04580.10050.4332-0.1877-0.33070.1736-0.0365-0.01240.024-0.01990.0856-14.962-35.253919.7504
111.1950.1035-0.152.17910.331.4652-0.03540.01850.05280.10270.02140.0811-0.1276-0.36570.01410.07320.00120.02290.17960.00730.0388-32.0691-14.761715.5672
121.7461-1.3711-4.01382.89695.916213.42940.0449-0.15580.10280.2057-0.00290.03410.29040.1195-0.0420.0576-0.0719-0.00290.1796-0.01630.1231-35.2121-31.07964.04
131.11850.05040.1330.8029-0.13560.8580.03190.01990.08370.06750.01240.0154-0.1313-0.2127-0.04430.0755-0.01590.00240.11170.00650.0545-25.4388-17.29339.8503
146.12472.3285-8.11172.4806-8.166527.4501-0.0007-0.0679-0.3669-0.58240.45740.1761.2228-1.3871-0.45670.9981-0.0656-0.15440.26720.02030.2096-39.0106-14.26612.7279
154.31365.05640.76148.92552.85852.7341-0.07660.00020.2525-0.3239-0.21830.4652-0.364-0.48350.29490.15610.1155-0.0580.21190.0230.1158-37.2514-2.912915.1169
162.35060.04330.3422.038-0.00860.5879-0.0031-0.12630.25550.04660.04210.0527-0.45580.0317-0.0390.4299-0.05790.00730.1065-0.03960.1328-11.97716.077734.1539
173.792-1.69865.62594.5126-3.428716.33550.0926-0.1870.15050.2040.1298-0.2103-0.56550.5557-0.22240.3804-0.2204-0.05870.2007-0.08970.26484.464912.530144.7131
184.316-1.4023-0.89661.75740.65790.634-0.2051-0.27720.4660.14420.0889-0.0097-0.29490.09760.11610.5247-0.0564-0.0790.244-0.08460.2614-11.35737.429239.2062
190.6341-0.89850.50451.6938-0.64040.8524-0.0935-0.19940.16730.19620.077-0.1456-0.4029-0.00330.01650.4818-0.132-0.00230.2795-0.10370.2633-7.28073.850942.66
208.28644.1004-2.18462.8248-2.19083.36270.2955-0.04090.86240.3733-0.11640.5101-0.656-0.2332-0.17910.51440.12350.03230.1644-0.12860.2958-26.558111.998430.889
219.9203-7.09633.751425.3286-8.34364.3148-0.1302-0.2833-0.61690.25690.13650.3022-0.0949-0.3804-0.00630.1366-0.05990.0720.25120.01630.1314-35.4117-26.135838.6903
221.33041.16970.5251.8226-0.66292.44210.0888-0.01940.00150.1291-0.11550.0666-0.0026-0.27020.02680.155600.04720.2721-0.0540.0881-31.3766-12.299529.7054
231.3660.29720.94021.8349-0.0261.83790.02-0.35620.18730.1372-0.14970.3939-0.3502-0.62440.12970.26230.05680.09840.4591-0.08330.2243-41.4856-8.097137.3445
241.85790.62540.87232.55970.96651.2398-0.0228-0.31090.10840.2355-0.02990.233-0.2475-0.49840.05270.28030.09160.07570.3658-0.02050.171-33.7623-8.990239.1077
259.2262-4.57944.99174.6543-3.55774.1310.1339-0.3517-0.90970.28360.11940.3910.0548-0.24-0.25330.2177-0.11640.03730.2610.06830.1684-29.4018-30.842630.8539
2619.87850.16053.321219.3438-0.151125.9894-0.39251.05922.2702-0.77030.9423-0.3064-1.92160.1107-0.54980.25330.0305-0.06720.3517-0.05920.45468.4131-14.613446.1417
271.2067-0.3749-0.02281.0667-0.26031.9638-0.0068-0.1069-0.12870.12220.0919-0.08620.14740.1527-0.08510.1852-0.0149-0.03570.15840.01570.1049-6.1267-30.099137.6119
2811.83221.63344.34141.36891.33542.1070.3025-1.1645-0.25510.358-0.1837-0.04780.2371-0.3566-0.11880.3501-0.1207-0.05660.34450.0140.1691-8.9508-19.51545.6822
291.8971-0.0139-0.24250.8452-0.09911.250.0008-0.1573-0.02150.18550.0235-0.04590.04520.0061-0.02430.1547-0.0553-0.03460.14940.01320.0699-7.6404-26.366941.9731
300.9758-2.8713-0.404216.53432.96784.5429-0.1707-0.21030.10930.65840.248-0.7969-0.26110.6096-0.07720.1195-0.098-0.07270.28960.01020.13228.9379-11.983935.9263
3126.1478-11.2888-1.313517.4164.39441.25280.1671-0.2126-0.3214-0.11330.0371-0.76310.00630.0314-0.20420.23930.0615-0.0480.08150.10690.2815-4.8278-19.5555-14.9926
322.0569-0.68350.12251.60930.25111.1693-0.02630.20730.0401-0.2401-0.0191-0.15260.2337-0.23560.04540.2138-0.00060.03670.24680.09890.1981-17.1272-5.7044-22.3981
332.315-0.8246-0.74130.78470.27473.545-0.10650.087-0.06650.02760.1102-0.05190.0724-0.4626-0.00370.175-0.02340.01350.23070.05770.2138-29.3344-7.5152-13.7366
341.9744-0.83620.04031.28460.88591.0099-0.0188-0.09970.02210.13770.0807-0.19720.1577-0.0248-0.0620.17420.0078-0.01360.20310.09260.257-15.2195-1.95-11.394
357.34130.0098-1.47820.74990.18763.82110.16220.197-0.6010.2158-0.2264-0.06560.2984-0.10040.06430.2581-0.01110.04470.11260.09460.2776-10.6189-17.5381-22.303
3615.6736-11.34861.637317.7595-0.10539.42940.701-0.1622-1.02430.0278-0.43342.28480.4602-0.9822-0.26760.55620.0824-0.04180.46640.05010.6056-24.675720.1286-9.3708
372.01490.38560.00650.23120.51252.6486-0.05850.06980.4026-0.00920.0164-0.0235-0.50850.21630.04210.38-0.0171-0.04360.2730.20950.5145-9.434123.4936-19.6138
383.04921.5172-1.03223.9699-0.28661.21390.1324-0.18020.4230.4509-0.0681-0.4289-0.59860.2516-0.06430.4568-0.1487-0.10580.19230.03920.5111-6.2630.0784-9.5289
390.3426-0.7838-0.28714.11290.050.8468-0.0015-0.02990.0640.3074-0.0379-0.2817-0.33010.13990.03940.2009-0.104-0.08090.11490.10160.2652-5.811822.6019-10.3664
401.876-0.1031-0.179511.1224-0.10571.7820.11520.33060.20510.69960.07920.8716-0.2056-0.1649-0.19430.1710.09560.0390.23140.1180.1891-27.38717.4857-18.893
411.92140.6272-1.29011.13310.43122.10840.1025-0.00740.1791-0.05980.0914-0.2925-0.17770.5302-0.19390.1208-0.009-0.01920.43580.1580.448312.74134.682-21.9781
421.9008-1.7714-1.01319.9935-1.74363.3399-0.2461-0.0163-0.09830.46050.0441-0.90530.43310.63470.2020.11150.1299-0.04620.40540.15250.583320.0498-10.5537-17.2809
431.9463-2.6638-0.385710.57042.18530.47770.0351-0.19240.10730.74870.1994-0.74160.17420.0356-0.23450.2373-0.085-0.05250.44370.07790.526811.62869.4733-11.8948
441.7621.7593-0.7221.9833-0.37881.29670.1408-0.1257-0.07240.2536-0.1013-0.31180.0530.4001-0.03950.16880.031-0.10210.31440.11620.515411.0317-1.4011-14.6904
4512.6859-7.3795-8.19485.966.096.54270.077-0.08550.92420.20170.2703-0.55990.00610.5188-0.34730.216-0.1936-0.08150.51020.24120.747915.476620.9043-21.3238
461.33792.2916-1.5284.6127-1.77043.20280.05590.01220.0762-0.2478-0.17690.0057-0.54920.00840.1210.37670.02110.01970.27390.24020.3621-13.236725.4932-35.0566
476.1689-1.08441.83341.59780.06773.8705-0.4438-0.070.3025-0.11250.1684-0.1605-0.5805-0.0420.27530.4313-0.03310.02850.25150.25190.383-17.216528.3304-35.3202
481.7821-0.4419-1.00190.60590.94371.8120.03520.37490.4529-0.1892-0.1567-0.0741-0.2017-0.15170.12150.40280.0183-0.0030.32340.31130.5079-17.852326.739-38.6628
491.95161.0480.5883.23180.57221.7976-0.15590.29760.4054-0.40410.0636-0.0878-0.38930.01770.09230.2548-0.0016-0.00150.26680.26840.2966-16.74723.1625-41.0193
5018.0566-11.1152-5.46467.07612.97915.41310.29590.04530.6083-0.2764-0.1363-0.3239-0.61790.322-0.15960.4514-0.15330.0470.30350.25060.62553.661331.351-31.9266
5115.6663-5.46580.435630.9999-8.00632.1511-0.33360.68050.3284-0.75960.53841.0230.2169-0.1911-0.20480.1054-0.0433-0.09610.37040.09960.3409-31.58112.5031-43.0406
520.8189-0.38750.48231.9054-0.28781.17140.03620.3097-0.0241-0.22660.002-0.00470.2136-0.0431-0.03820.1799-0.00150.06360.29810.08590.0824-15.9841-9.3185-40.7669
536.39032.03610.38941.95370.47220.93850.03590.7932-0.0243-0.3133-0.0422-0.07020.32470.00220.00640.2960.03780.02250.47310.09890.1534-13.4616-5.6829-44.9598
540.5786-1.35650.708224.85759.28026.4954-0.0053-0.0017-0.0024-0.9239-0.20440.4187-0.3741-0.27420.20970.1455-0.09190.01870.36250.07340.1603-30.6533-1.8517-31.0766
554.91546.46261.48479.36616.228421.4932-0.33290.24750.413-0.54460.12840.5638-0.6291-0.94310.20450.14870.0371-0.06810.26890.12480.1167-30.448313.1376-35.1158
565.97322.15652.641429.606911.68675.73260.04270.2781-0.3342-0.4233-0.10220.0368-0.18130.33450.05950.11340.03730.11680.4260.15270.226813.0394-2.1351-45.1437
571.56360.14110.22621.9098-0.53171.60010.21310.47360.33980.2603-0.1253-0.25520.06350.4795-0.08780.15560.03990.08760.42020.1950.401910.56397.6282-34.6911
583.49890.90390.07534.4138-0.1262.46560.22070.78180.4180.0768-0.0699-0.9329-0.48290.6925-0.15080.3202-0.11590.2390.89720.28870.70821.45116.4329-43.0475
591.8113-0.83310.03593.1018-1.74713.32980.14040.68230.5268-0.31250.0303-0.433-0.51640.3624-0.17070.2809-0.08720.2090.54360.1840.39998.340110.849-45.5434
602.77832.02050.61722.16810.47311.67690.01610.5148-0.9378-0.29650.0307-0.83930.1320.2944-0.04670.30090.13180.14030.61990.07480.538711.937-7.962-38.2281
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A3 - 46
2X-RAY DIFFRACTION2A47 - 89
3X-RAY DIFFRACTION3A90 - 122
4X-RAY DIFFRACTION4A123 - 130
5X-RAY DIFFRACTION5A131 - 155
6X-RAY DIFFRACTION6B3 - 7
7X-RAY DIFFRACTION7B8 - 92
8X-RAY DIFFRACTION8B93 - 102
9X-RAY DIFFRACTION9B103 - 138
10X-RAY DIFFRACTION10B139 - 156
11X-RAY DIFFRACTION11C3 - 51
12X-RAY DIFFRACTION12C52 - 69
13X-RAY DIFFRACTION13C70 - 125
14X-RAY DIFFRACTION14C126 - 131
15X-RAY DIFFRACTION15C132 - 155
16X-RAY DIFFRACTION16D3 - 42
17X-RAY DIFFRACTION17D43 - 69
18X-RAY DIFFRACTION18D70 - 91
19X-RAY DIFFRACTION19D92 - 138
20X-RAY DIFFRACTION20D139 - 156
21X-RAY DIFFRACTION21E3 - 10
22X-RAY DIFFRACTION22E11 - 43
23X-RAY DIFFRACTION23E44 - 91
24X-RAY DIFFRACTION24E92 - 138
25X-RAY DIFFRACTION25E139 - 156
26X-RAY DIFFRACTION26F3 - 7
27X-RAY DIFFRACTION27F8 - 80
28X-RAY DIFFRACTION28F81 - 100
29X-RAY DIFFRACTION29F101 - 138
30X-RAY DIFFRACTION30F139 - 156
31X-RAY DIFFRACTION31G4 - 7
32X-RAY DIFFRACTION32G8 - 46
33X-RAY DIFFRACTION33G47 - 82
34X-RAY DIFFRACTION34G83 - 129
35X-RAY DIFFRACTION35G130 - 155
36X-RAY DIFFRACTION36H3 - 9
37X-RAY DIFFRACTION37H10 - 46
38X-RAY DIFFRACTION38H47 - 91
39X-RAY DIFFRACTION39H92 - 138
40X-RAY DIFFRACTION40H139 - 155
41X-RAY DIFFRACTION41I3 - 46
42X-RAY DIFFRACTION42I47 - 79
43X-RAY DIFFRACTION43I80 - 91
44X-RAY DIFFRACTION44I92 - 138
45X-RAY DIFFRACTION45I139 - 155
46X-RAY DIFFRACTION46J3 - 24
47X-RAY DIFFRACTION47J25 - 61
48X-RAY DIFFRACTION48J62 - 91
49X-RAY DIFFRACTION49J92 - 138
50X-RAY DIFFRACTION50J139 - 155
51X-RAY DIFFRACTION51K3 - 8
52X-RAY DIFFRACTION52K9 - 91
53X-RAY DIFFRACTION53K92 - 138
54X-RAY DIFFRACTION54K139 - 148
55X-RAY DIFFRACTION55K149 - 155
56X-RAY DIFFRACTION56L3 - 12
57X-RAY DIFFRACTION57L13 - 45
58X-RAY DIFFRACTION58L46 - 81
59X-RAY DIFFRACTION59L82 - 134
60X-RAY DIFFRACTION60L135 - 155

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