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- PDB-4mby: Structure of B-Lymphotropic Polyomavirus VP1 in complex with 3'-s... -

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Basic information

Entry
Database: PDB / ID: 4mby
TitleStructure of B-Lymphotropic Polyomavirus VP1 in complex with 3'-sialyllactose
ComponentsMajor Capsid Protein VP1
KeywordsVIRAL PROTEIN / jelly roll / Polyomavirus / viral capsid (structural) protein / DNA encapsidation / receptor binding / Sialylated oligosaccharides
Function / homology
Function and homology information


T=7 icosahedral viral capsid / endocytosis involved in viral entry into host cell / host cell nucleus / virion attachment to host cell / structural molecule activity
Similarity search - Function
Capsid protein VP1,Polyomavirus / Polyomavirus Vp1; Chain A / Capsid protein VP1,Polyomavirus / Polyomavirus capsid protein VP1 superfamily / Polyomavirus coat protein / Double-stranded DNA virus, group I, capsid / Sandwich / Mainly Beta
Similarity search - Domain/homology
ISOPROPYL ALCOHOL / Major capsid protein VP1
Similarity search - Component
Biological speciesB-lymphotropic polyomavirus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.48 Å
AuthorsKhan, Z.M. / Neu, U. / Stehle, T.
CitationJournal: Plos Pathog. / Year: 2013
Title: Structures of B-Lymphotropic Polyomavirus VP1 in Complex with Oligosaccharide Ligands.
Authors: Neu, U. / Khan, Z.M. / Schuch, B. / Palma, A.S. / Liu, Y. / Pawlita, M. / Feizi, T. / Stehle, T.
History
DepositionAug 21, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 4, 2013Provider: repository / Type: Initial release
Revision 1.1Jan 22, 2014Group: Source and taxonomy
Revision 2.0Jul 29, 2020Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_entity_branch / pdbx_entity_branch_descriptor / pdbx_entity_branch_link / pdbx_entity_branch_list / pdbx_entity_nonpoly / pdbx_nonpoly_scheme / pdbx_struct_assembly_gen / pdbx_struct_conn_angle / struct_asym / struct_conn / struct_site / struct_site_gen
Item: _atom_site.B_iso_or_equiv / _atom_site.Cartn_x ..._atom_site.B_iso_or_equiv / _atom_site.Cartn_x / _atom_site.Cartn_y / _atom_site.Cartn_z / _atom_site.auth_asym_id / _atom_site.auth_atom_id / _atom_site.auth_comp_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_atom_id / _atom_site.label_comp_id / _atom_site.label_entity_id / _atom_site.occupancy / _atom_site.type_symbol / _chem_comp.name / _chem_comp.type / _pdbx_struct_assembly_gen.asym_id_list / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_alt_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_alt_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id
Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1Feb 28, 2024Group: Data collection / Database references / Structure summary
Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2
Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2Apr 3, 2024Group: Refinement description / Category: pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Major Capsid Protein VP1
B: Major Capsid Protein VP1
C: Major Capsid Protein VP1
D: Major Capsid Protein VP1
E: Major Capsid Protein VP1
F: Major Capsid Protein VP1
G: Major Capsid Protein VP1
H: Major Capsid Protein VP1
I: Major Capsid Protein VP1
J: Major Capsid Protein VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)309,16081
Polymers301,25110
Non-polymers7,90971
Water50,8742824
1
A: Major Capsid Protein VP1
B: Major Capsid Protein VP1
C: Major Capsid Protein VP1
D: Major Capsid Protein VP1
E: Major Capsid Protein VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)154,90245
Polymers150,6255
Non-polymers4,27740
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area34070 Å2
ΔGint-204 kcal/mol
Surface area54260 Å2
MethodPISA
2
F: Major Capsid Protein VP1
G: Major Capsid Protein VP1
H: Major Capsid Protein VP1
I: Major Capsid Protein VP1
J: Major Capsid Protein VP1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)154,25836
Polymers150,6255
Non-polymers3,63331
Water905
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area32550 Å2
ΔGint-215 kcal/mol
Surface area53920 Å2
MethodPISA
Unit cell
Length a, b, c (Å)150.530, 97.210, 234.660
Angle α, β, γ (deg.)90.00, 96.25, 90.00
Int Tables number5
Space group name H-MC121
Noncrystallographic symmetry (NCS)NCS oper:
IDCodeMatrixVector
1given(1), (1), (1)
2given(0.456799, -0.843115, 0.283711), (0.841876, 0.306704, -0.444047), (0.287367, 0.44169, 0.8499)0.64405, -0.78251, -0.43348
3given(-0.421037, -0.521879, 0.741869), (0.516115, -0.810426, -0.277192), (0.745891, 0.266181, 0.610569)1.85802, -0.13757, -1.14784
4given(-0.422117, 0.519805, 0.742711), (-0.521693, -0.80931, 0.269914), (0.741386, -0.273532, 0.612803)1.96263, 0.74516, -1.10052
5given(0.456195, 0.843316, 0.284084), (-0.843489, 0.308056, 0.440032), (0.283572, -0.440362, 0.851861)0.80588, 1.12875, -0.43533
6given(-0.977054, -0.2112, -0.027578), (-0.212921, 0.971853, 0.100824), (0.005508, 0.104382, -0.994522)64.76823, 0.67229, 115.4953
7given(-0.265232, -0.885337, -0.381877), (-0.891958, 0.074895, 0.445872), (-0.366146, 0.458878, -0.809548)62.491, 2.80355, 116.70587
8given(0.529351, -0.339536, -0.777498), (-0.339201, -0.924693, 0.172875), (-0.777644, 0.172217, -0.604658)59.93449, 0.92705, 118.13284
9given(0.304907, 0.672892, -0.673979), (0.684628, -0.646809, -0.336042), (-0.662055, -0.358963, -0.657897)60.83443, -2.39126, 117.57679
10given(-0.624128, 0.752755, -0.209343), (0.760537, 0.523922, -0.383522), (-0.179018, -0.39858, -0.899493)63.70058, -2.44629, 116.0251

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Components

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Protein , 1 types, 10 molecules ABCDEFGHIJ

#1: Protein
Major Capsid Protein VP1 /


Mass: 30125.059 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) B-lymphotropic polyomavirus / Gene: VP1 / Plasmid: pET15b / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P04010*PLUS

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Sugars , 2 types, 9 molecules

#2: Polysaccharide
N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose


Type: oligosaccharide / Mass: 471.411 Da / Num. of mol.: 7
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DNeup5Aca2-3DGalpb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2/a3-b2WURCSPDB2Glycan 1.1.0
[][b-D-Galp]{[(3+2)][a-D-Neup5Ac]{}}LINUCSPDB-CARE
#3: Polysaccharide N-acetyl-alpha-neuraminic acid-(2-3)-beta-D-galactopyranose-(1-4)-beta-D-glucopyranose


Type: oligosaccharide / Mass: 633.552 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DNeup5Aca2-3DGalpb1-4DGlcpb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,3,2/[a2122h-1b_1-5][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a4-b1_b3-c2WURCSPDB2Glycan 1.1.0
[][b-D-Glcp]{[(4+1)][b-D-Galp]{[(3+2)][a-D-Neup5Ac]{}}}LINUCSPDB-CARE

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Non-polymers , 5 types, 2886 molecules

#4: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Ca
#5: Chemical
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: Cl
#6: Chemical...
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 32 / Source method: obtained synthetically / Formula: C2H6O2
#7: Chemical
ChemComp-IPA / ISOPROPYL ALCOHOL / 2-PROPANOL / Isopropyl alcohol


Mass: 60.095 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C3H8O / Comment: alkaloid*YM
#8: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 2824 / 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: 2.83 Å3/Da / Density % sol: 56.58 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop / pH: 4.8
Details: 12% (v/v) Isopropanol, 0.2 M calcium chloride, 0.1 M sodium acetate, pH 4.8, VAPOR DIFFUSION, HANGING DROP, temperature 293K

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Data collection

DiffractionMean temperature: 93 K
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06SA / Wavelength: 1 Å
DetectorType: PSI PILATUS 6M / Detector: PIXEL / Date: Jul 19, 2011
RadiationMonochromator: DCCM / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 1.48→50 Å / Num. all: 557647 / Num. obs: 549960 / % possible obs: 98.62 % / Observed criterion σ(F): -3 / Observed criterion σ(I): -3 / Redundancy: 3 % / Biso Wilson estimate: 25 Å2 / Net I/σ(I): 17.5
Reflection shellResolution: 1.48→1.52 Å / Redundancy: 3 % / Mean I/σ(I) obs: 2.4 / Num. unique all: 41273 / % possible all: 98.5

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Processing

Software
NameVersionClassification
RemDAqdata collection
MOLREPphasing
REFMAC5.8.0025refinement
XDSdata reduction
XSCALEdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: LPyV native structure

Resolution: 1.48→48.82 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.964 / SU B: 2.304 / SU ML: 0.044 / Cross valid method: THROUGHOUT / ESU R: 0.06 / ESU R Free: 0.061 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
RfactorNum. reflection% reflectionSelection details
Rfree0.18578 27599 5 %RANDOM
Rwork0.16531 ---
all0.16634 557628 --
obs0.16634 522360 98.62 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 22.628 Å2
Baniso -1Baniso -2Baniso -3
1--0.04 Å2-0 Å2-0.62 Å2
2--0.47 Å2-0 Å2
3----0.35 Å2
Refinement stepCycle: LAST / Resolution: 1.48→48.82 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms20846 0 498 2824 24168
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0080.0222386
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.2621.99230574
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.78752889
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.98625.413883
X-RAY DIFFRACTIONr_dihedral_angle_3_deg11.133153599
X-RAY DIFFRACTIONr_dihedral_angle_4_deg17.1081570
X-RAY DIFFRACTIONr_chiral_restr0.0820.23523
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.02116842
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_it1.1192.27311248
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.7443.8314127
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it2.2473.06311137
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined6.8929.42336974
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: 1.48→1.518 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.25 2052 -
Rwork0.24 38563 -
obs--98.49 %
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)
11.85562.68883.55534.21875.112119.17580.1302-0.04770.0664-0.0417-0.15250.2105-0.0361-0.92540.02220.17850.0498-0.0530.25110.0240.158843.410125.750953.4162
22.30040.00052.13671.0114-0.52243.7627-0.12540.10390.26150.0179-0.01060.0621-0.32280.04150.1360.04020.00290.01570.07340.00060.090542.556129.436893.3854
31.0831-0.27080.89510.3923-0.36651.5169-0.0759-0.07650.11670.06580.01460.0398-0.184-0.13820.06120.03120.010.01880.0592-0.02150.081531.404225.765392.9098
40.6626-0.0640.10830.2918-0.13470.5295-0.003-0.03010.03880.0293-0.00310.0436-0.0147-0.04250.00610.01420.00380.02070.0519-0.01220.0537.926618.289196.6182
514.6131-10.4626-14.02138.439512.718621.2151-0.249-0.3514-0.08010.41320.23330.06110.72160.13070.01570.21270.10670.06860.14250.02970.144512.901928.037778.9173
69.2847-0.15874.8170.0340.21127.5408-0.3455-0.11480.5839-0.07350.0448-0.0063-0.7276-0.15540.30080.2841-0.0018-0.02160.21730.03150.145657.7414-2.499446.6329
70.9929-0.16850.11820.77990.36932.94660.02880.07540.0781-0.0749-0.008-0.0841-0.15340.1192-0.02080.02190.00120.02150.06920.00940.068770.711117.435584.5671
81.26620.0621.69970.24250.25315.3722-0.10410.26480.1784-0.0697-0.0173-0.0583-0.48280.31630.12130.0641-0.01770.02890.10390.0340.086162.982725.882370.7103
90.4513-0.1790.0640.6369-0.09290.64910.01650.02010.0411-0.0106-0.0047-0.0063-0.00330.04-0.01180.0078-0.00480.0170.0645-0.00250.038861.161716.847384.9294
108.9401-5.622.01756.5101-3.70895.46510.14230.27520.4691-0.1474-0.0771-0.0351-0.284-0.0957-0.06520.0796-0.00120.01430.15030.02410.057452.782425.477556.9313
113.7428-2.33795.58043.0378-2.93818.5905-0.23860.46990.1931-0.0881-0.0421-0.273-0.47260.63670.28070.2508-0.04110.0530.3718-0.03870.144338.1311-27.649956.6155
121.10630.26060.69971.14160.38992.05840.02610.0827-0.1243-0.09210.0545-0.11510.12370.1331-0.08060.04630.03240.0310.09650.00010.057671.8255-15.880683.9551
131.370.1942.23920.67640.63394.36590.09110.2794-0.0839-0.16660.0359-0.0820.17230.5533-0.1270.08440.03890.04150.1208-0.01630.072171.1309-12.708266.2462
140.45650.1168-0.05530.50320.00420.59120.01770.012-0.0134-0.0192-0.0122-0.03910.04910.0299-0.00540.02190.02810.01290.0667-0.010.045267.0744-7.907181.8013
153.51561.6799-2.61489.6364-5.001510.68320.130.1180.2057-0.349-0.1594-0.3834-0.13580.27630.02940.13170.0168-0.00080.1445-0.00020.057462.8776-9.543250.9009
165.7001-2.64145.59483.4068-6.059513.30620.4770.6831-0.2598-0.7283-0.4817-0.00980.80730.57470.00480.3040.08180.03070.2917-0.06690.148410.9762-14.449770.716
171.10930.29290.37850.64140.17412.02370.0607-0.0643-0.2150.0165-0.0023-0.01690.2797-0.1513-0.05840.109-0.01240.01790.05670.00040.092444.5321-29.550595.2875
1827.18840.0311-10.49958.245713.020624.6757-0.7123-0.1697-2.29520.54430.2469-0.29361.27060.3940.46540.7415-0.01420.02960.2681-0.04940.347135.2335-41.494264.387
190.5904-0.0009-0.07370.40440.21630.6055-0.00060.0175-0.07150.0047-0.0035-0.02090.1024-0.01460.00410.0613-0.0090.01240.05930.00480.059647.4115-22.162890.8958
208.17476.1286-4.16376.17861.26414.2872-0.4627-0.0219-0.7417-0.16470.0514-0.53330.81870.19140.41130.22110.0097-0.02360.2098-0.05310.139336.652-33.961964.1235
211.6992-1.7882.49221.9327-2.59219.85830.25550.0374-0.2517-0.36740.01910.29871.1171-0.523-0.27460.2529-0.1087-0.07740.221-0.01670.193214.107519.720968.5947
221.4248-0.25180.96131.01490.0061.5804-0.0484-0.1693-0.01310.05960.04350.1713-0.0379-0.23770.00490.0324-0.02520.03660.1116-0.00290.07324.68790.0367106.8148
230.53340.45210.19510.6130.20720.3578-0.0088-0.08160.00780.0397-0.03140.0670.0314-0.06870.04020.0259-0.00440.03710.0864-0.01210.055226.3789-1.0197101.4569
241.591-0.39010.6470.5101-0.12830.59210.0254-0.1118-0.10710.07220.00570.12810.1068-0.0946-0.03110.0493-0.03320.02920.08350.00240.053727.8905-15.3392101.7481
251.02680.23790.65430.45660.00140.8404-0.03140.0134-0.0074-0.02060.01190.04550.0276-0.05030.01960.0206-0.00740.02910.0715-0.00740.061825.1443-2.634294.4399
263.7536-3.44575.46573.4527-7.017721.79580.31550.41690.1114-0.1865-0.4697-0.094-0.24181.16110.15420.1986-0.0421-0.03130.2501-0.02960.192615.399222.110865.2934
271.4473-0.03350.54950.83980.72572.5186-0.0497-0.04280.1949-0.06370.0087-0.0272-0.2944-0.08160.0410.16840.012-0.01730.12540.01380.098816.425528.467720.4577
281.23150.0961.74640.80631.26085.394-0.26280.07870.2962-0.13990.07-0.0787-0.62460.33290.19280.2153-0.024400.12610.02960.150629.80932.939126.9594
291.16110.32710.2950.25580.0260.2748-0.0320.0730.0688-0.03590.02480.0508-0.0293-0.03620.00730.13080.0326-0.01540.13870.00460.070710.605217.739722.9364
300.5683-0.004-0.01720.44050.22341.0935-0.0229-0.0070.0872-0.07120.0028-0.0342-0.11540.0220.02010.14250.0127-0.00570.10050.0160.060126.821922.391722.9171
319.4397-2.00148.21221.7566-4.111611.3627-0.63450.40110.70170.35080.0345-0.1435-0.93480.12280.60.2459-0.0118-0.00980.2709-0.03390.17257.4876-9.301968.9441
321.1740.3120.3850.64040.09972.7866-0.0345-0.03310.07320.04480.02370.1189-0.1456-0.41870.01070.11010.0409-0.00620.1695-0.02860.1238-9.587611.496532.6825
331.6620.05681.49610.749-0.70496.0857-0.1112-0.2450.2130.1161-0.03260.0545-0.4487-0.48480.14380.13330.0746-0.00990.1485-0.04370.1588-4.932220.044844.0686
340.33350.2091-0.12750.60850.01020.7367-0.00220.03440.0462-0.01710.00420.0611-0.083-0.0906-0.0020.08670.0405-0.01520.1571-0.01580.08850.990914.424233.2774
350.97620.43821.35530.95730.7795.20970.0433-0.00650.03620.01390.00010.01510.2285-0.1664-0.04330.03060.03610.00350.1198-0.0110.0816-2.72489.091136.214
367.70142.5438.16714.40722.97038.8092-0.1206-0.76030.2621-0.1258-0.13370.3712-0.2278-0.64730.25430.2407-0.00090.04250.3476-0.00390.141631.8715-28.213356.3762
370.6386-0.30920.15451.1151-0.32311.53380.02410.0359-0.2237-0.04020.06160.15270.1964-0.1495-0.08570.1146-0.05910.02150.1909-0.03140.1285-5.0797-20.040431.3083
3819.07163.8341-18.72366.1383-7.027720.3709-0.899-0.4472-1.1350.43490.30950.6460.51020.14580.58950.29-0.03540.07770.52930.00340.2937-1.2396-22.979566.4791
390.6156-0.262-0.10740.4982-0.14640.7839-0.01030.0451-0.0512-0.0339-0.00050.07870.0475-0.10110.01080.0847-0.02960.00520.1505-0.03720.0936-0.3478-12.556833.2746
408.4198-0.9342-5.230211.33982.67611.599-0.0749-0.37940.0720.3571-0.02530.5102-0.1603-0.30060.10020.16940.0086-0.00960.2442-0.03080.09834.6575-16.691463.3719
416.99371.84416.98442.96737.657420.8560.3616-0.2392-0.43450.3341-0.255-0.06130.8095-0.6773-0.10670.2198-0.0249-0.03540.19630.04710.225656.0758-7.00344.5063
422.9772-0.15491.47920.8418-0.09153.46740.04790.0625-0.259-0.0849-0.065-0.06010.31580.13140.01710.16640.01440.04290.1189-0.01780.094327.9622-24.430915.6319
433.9814-0.50482.92790.47580.04545.00270.2875-0.069-0.5028-0.0387-0.02890.06250.81290.1312-0.25860.25490.00850.04320.1003-0.00650.180726.6752-32.732526.5821
440.52950.0151-0.06610.5064-0.12420.7138-0.02960.0114-0.1064-0.0396-0.03980.05270.1287-0.03010.06940.13040.00670.02710.1232-0.03450.077121.1894-21.840724.1289
451.7158-0.42532.13491.0654-1.13445.6673-0.07730.0565-0.0234-0.0428-0.0474-0.0092-0.01770.07210.12460.08030.00930.04580.0804-0.02940.047627.4075-20.404222.0764
460.54821.1651.89933.32860.850919.996-0.01680.1079-0.0785-0.24340.2969-0.23680.83890.644-0.28010.1570.0318-0.00980.2516-0.02890.198645.164424.08349.9326
4714.7371-1.976419.5732.3923-1.267531.5254-0.2814-0.17560.47860.57240.046-0.1604-0.28060.14530.23540.2498-0.0487-0.0280.18510.03450.237650.389511.534932.0158
480.71320.02620.8740.9223-0.13551.9836-0.030.25580.0075-0.1408-0.0203-0.1846-0.04960.37860.05030.15220.00770.05590.19190.00820.086443.12051.66439.6024
490.4516-0.04170.13030.5036-0.05130.3527-0.01530.0665-0.0044-0.0698-0.0156-0.0627-0.00750.04870.03090.13020.00430.0210.13730.00290.038735.4647-0.52215.2216
507.5984-5.05054.98056.8487-5.68484.92630.04990.2696-0.198-0.0539-0.1918-0.21610.07960.2330.14190.1156-0.0116-0.01310.16820.00120.105555.0181-0.369734.9727
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A26 - 38
2X-RAY DIFFRACTION2A39 - 68
3X-RAY DIFFRACTION3A69 - 120
4X-RAY DIFFRACTION4A121 - 294
5X-RAY DIFFRACTION5A295 - 302
6X-RAY DIFFRACTION6B26 - 39
7X-RAY DIFFRACTION7B40 - 76
8X-RAY DIFFRACTION8B77 - 113
9X-RAY DIFFRACTION9B114 - 290
10X-RAY DIFFRACTION10B291 - 300
11X-RAY DIFFRACTION11C26 - 39
12X-RAY DIFFRACTION12C40 - 76
13X-RAY DIFFRACTION13C77 - 114
14X-RAY DIFFRACTION14C115 - 291
15X-RAY DIFFRACTION15C292 - 300
16X-RAY DIFFRACTION16D26 - 39
17X-RAY DIFFRACTION17D40 - 100
18X-RAY DIFFRACTION18D101 - 108
19X-RAY DIFFRACTION19D109 - 292
20X-RAY DIFFRACTION20D293 - 300
21X-RAY DIFFRACTION21E26 - 38
22X-RAY DIFFRACTION22E39 - 74
23X-RAY DIFFRACTION23E75 - 147
24X-RAY DIFFRACTION24E148 - 229
25X-RAY DIFFRACTION25E230 - 302
26X-RAY DIFFRACTION26F26 - 38
27X-RAY DIFFRACTION27F39 - 75
28X-RAY DIFFRACTION28F76 - 108
29X-RAY DIFFRACTION29F109 - 154
30X-RAY DIFFRACTION30F155 - 299
31X-RAY DIFFRACTION31G26 - 39
32X-RAY DIFFRACTION32G40 - 75
33X-RAY DIFFRACTION33G76 - 110
34X-RAY DIFFRACTION34G111 - 268
35X-RAY DIFFRACTION35G269 - 298
36X-RAY DIFFRACTION36H26 - 39
37X-RAY DIFFRACTION37H40 - 97
38X-RAY DIFFRACTION38H98 - 109
39X-RAY DIFFRACTION39H110 - 291
40X-RAY DIFFRACTION40H292 - 299
41X-RAY DIFFRACTION41I26 - 38
42X-RAY DIFFRACTION42I39 - 74
43X-RAY DIFFRACTION43I75 - 107
44X-RAY DIFFRACTION44I108 - 267
45X-RAY DIFFRACTION45I268 - 299
46X-RAY DIFFRACTION46J26 - 38
47X-RAY DIFFRACTION47J39 - 47
48X-RAY DIFFRACTION48J48 - 107
49X-RAY DIFFRACTION49J108 - 288
50X-RAY DIFFRACTION50J289 - 300

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