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- PDB-2x53: Structure of the phage p2 baseplate in its activated conformation... -

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Basic information

Entry
Database: PDB / ID: 2x53
TitleStructure of the phage p2 baseplate in its activated conformation with Sr
Components
  • ORF15
  • ORF16
  • PUTATIVE RECEPTOR BINDING PROTEINReceptor (biochemistry)
KeywordsVIRAL PROTEIN / BASEPLATE
Function / homology
Function and homology information


symbiont genome ejection through host cell envelope, long flexible tail mechanism / virus tail, baseplate / virus tail / entry receptor-mediated virion attachment to host cell / cell adhesion / symbiont entry into host cell / virion attachment to host cell
Similarity search - Function
Phage tail base-plate attachment protein, domain D1/D2 / Elongation Factor Tu (Ef-tu); domain 3 - #210 / Jelly Rolls - #880 / Phage tail base-plate attachment protein, domain D3 / Phage tail base-plate attachment protein, domain D4 / Phage tail proteins - horseshoe like beta roll fold / Phage tail base-plate attachment protein ORF16 / Baseplate protein Gp15-like / Baseplate protein Gp16, domain D4 / Baseplate protein Gp16, domain 1 and 2 ...Phage tail base-plate attachment protein, domain D1/D2 / Elongation Factor Tu (Ef-tu); domain 3 - #210 / Jelly Rolls - #880 / Phage tail base-plate attachment protein, domain D3 / Phage tail base-plate attachment protein, domain D4 / Phage tail proteins - horseshoe like beta roll fold / Phage tail base-plate attachment protein ORF16 / Baseplate protein Gp15-like / Baseplate protein Gp16, domain D4 / Baseplate protein Gp16, domain 1 and 2 / : / Distal tail protein, N-terminal domain / Phage tail base-plate attachment protein N-terminal barrel domain / Dit, C-terminal domain / Triple-stranded beta-helix / Phage fibre proteins / Phage tail base-plate Siphoviridae RBP, head domain / : / : / Lactophage receptor-binding protein N-terminal shoulder domain / Lactococcus phage p2, Receptor binding protein, neck domain / Receptor-binding protein of phage tail base-plate Siphoviridae, head / Lactophage receptor-binding protein C-terminal head domain / Phage tail protein beta-alpha-beta fold / Phage tail proteins - 2 layer sandwich fold / Adenovirus pIV-like, attachment domain / 3-Layer(bab) Sandwich / Elongation Factor Tu (Ef-tu); domain 3 / Roll / Jelly Rolls / Immunoglobulin-like / Beta Barrel / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
STRONTIUM ION / Orf16 / Distal tail protein / Receptor binding protein / Receptor binding protein
Similarity search - Component
Biological speciesLACTOCOCCUS PHAGE P2 (virus)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.9 Å
AuthorsSciara, G. / Bebeacua, C. / Bron, P. / Tremblay, D. / Ortiz-Lombardia, M. / Lichiere, J. / van Heel, M. / Campanacci, V. / Moineau, S. / Cambillau, C.
CitationJournal: Proc Natl Acad Sci U S A / Year: 2010
Title: Structure of lactococcal phage p2 baseplate and its mechanism of activation.
Authors: Giuliano Sciara / Cecilia Bebeacua / Patrick Bron / Denise Tremblay / Miguel Ortiz-Lombardia / Julie Lichière / Marin van Heel / Valérie Campanacci / Sylvain Moineau / Christian Cambillau /
Abstract: Siphoviridae is the most abundant viral family on earth which infects bacteria as well as archaea. All known siphophages infecting gram+ Lactococcus lactis possess a baseplate at the tip of their ...Siphoviridae is the most abundant viral family on earth which infects bacteria as well as archaea. All known siphophages infecting gram+ Lactococcus lactis possess a baseplate at the tip of their tail involved in host recognition and attachment. Here, we report analysis of the p2 phage baseplate structure by X-ray crystallography and electron microscopy and propose a mechanism for the baseplate activation during attachment to the host cell. This approximately 1 MDa, Escherichia coli-expressed baseplate is composed of three protein species, including six trimers of the receptor-binding protein (RBP). RBPs host-recognition domains point upwards, towards the capsid, in agreement with the electron-microscopy map of the free virion. In the presence of Ca(2+), a cation mandatory for infection, the RBPs rotated 200 degrees downwards, presenting their binding sites to the host, and a channel opens at the bottom of the baseplate for DNA passage. These conformational changes reveal a novel siphophage activation and host-recognition mechanism leading ultimately to DNA ejection.
History
DepositionFeb 5, 2010Deposition site: PDBE / Processing site: PDBE
Revision 1.0Feb 16, 2010Provider: repository / Type: Initial release
Revision 1.1May 7, 2011Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Version format compliance
Revision 1.3Dec 20, 2017Group: Database references / Structure summary / Category: audit_author / citation_author / Item: _audit_author.name / _citation_author.name
Revision 1.4Nov 13, 2019Group: Data collection / Database references / Other / Category: pdbx_database_related / pdbx_database_status
Item: _pdbx_database_related.content_type / _pdbx_database_status.status_code_sf
Revision 1.5Dec 20, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn / struct_sheet / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_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.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_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 / _struct_conn.pdbx_dist_value / _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_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 / _struct_sheet.number_strands / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
1: ORF16
A: PUTATIVE RECEPTOR BINDING PROTEIN
B: PUTATIVE RECEPTOR BINDING PROTEIN
C: PUTATIVE RECEPTOR BINDING PROTEIN
D: PUTATIVE RECEPTOR BINDING PROTEIN
E: PUTATIVE RECEPTOR BINDING PROTEIN
F: PUTATIVE RECEPTOR BINDING PROTEIN
G: PUTATIVE RECEPTOR BINDING PROTEIN
H: PUTATIVE RECEPTOR BINDING PROTEIN
I: PUTATIVE RECEPTOR BINDING PROTEIN
J: PUTATIVE RECEPTOR BINDING PROTEIN
K: PUTATIVE RECEPTOR BINDING PROTEIN
L: PUTATIVE RECEPTOR BINDING PROTEIN
M: PUTATIVE RECEPTOR BINDING PROTEIN
N: PUTATIVE RECEPTOR BINDING PROTEIN
O: PUTATIVE RECEPTOR BINDING PROTEIN
P: PUTATIVE RECEPTOR BINDING PROTEIN
Q: PUTATIVE RECEPTOR BINDING PROTEIN
R: PUTATIVE RECEPTOR BINDING PROTEIN
S: ORF15
T: ORF15
U: ORF15
V: ORF15
W: ORF15
X: ORF15
Y: ORF16
Z: ORF16
hetero molecules


Theoretical massNumber of molelcules
Total (without water)849,42433
Polymers848,89827
Non-polymers5266
Water0
1
1: ORF16
A: PUTATIVE RECEPTOR BINDING PROTEIN
B: PUTATIVE RECEPTOR BINDING PROTEIN
C: PUTATIVE RECEPTOR BINDING PROTEIN
D: PUTATIVE RECEPTOR BINDING PROTEIN
E: PUTATIVE RECEPTOR BINDING PROTEIN
F: PUTATIVE RECEPTOR BINDING PROTEIN
G: PUTATIVE RECEPTOR BINDING PROTEIN
H: PUTATIVE RECEPTOR BINDING PROTEIN
I: PUTATIVE RECEPTOR BINDING PROTEIN
J: PUTATIVE RECEPTOR BINDING PROTEIN
K: PUTATIVE RECEPTOR BINDING PROTEIN
L: PUTATIVE RECEPTOR BINDING PROTEIN
M: PUTATIVE RECEPTOR BINDING PROTEIN
N: PUTATIVE RECEPTOR BINDING PROTEIN
O: PUTATIVE RECEPTOR BINDING PROTEIN
P: PUTATIVE RECEPTOR BINDING PROTEIN
Q: PUTATIVE RECEPTOR BINDING PROTEIN
R: PUTATIVE RECEPTOR BINDING PROTEIN
S: ORF15
T: ORF15
U: ORF15
V: ORF15
W: ORF15
X: ORF15
Y: ORF16
Z: ORF16
hetero molecules

1: ORF16
A: PUTATIVE RECEPTOR BINDING PROTEIN
B: PUTATIVE RECEPTOR BINDING PROTEIN
C: PUTATIVE RECEPTOR BINDING PROTEIN
D: PUTATIVE RECEPTOR BINDING PROTEIN
E: PUTATIVE RECEPTOR BINDING PROTEIN
F: PUTATIVE RECEPTOR BINDING PROTEIN
G: PUTATIVE RECEPTOR BINDING PROTEIN
H: PUTATIVE RECEPTOR BINDING PROTEIN
I: PUTATIVE RECEPTOR BINDING PROTEIN
J: PUTATIVE RECEPTOR BINDING PROTEIN
K: PUTATIVE RECEPTOR BINDING PROTEIN
L: PUTATIVE RECEPTOR BINDING PROTEIN
M: PUTATIVE RECEPTOR BINDING PROTEIN
N: PUTATIVE RECEPTOR BINDING PROTEIN
O: PUTATIVE RECEPTOR BINDING PROTEIN
P: PUTATIVE RECEPTOR BINDING PROTEIN
Q: PUTATIVE RECEPTOR BINDING PROTEIN
R: PUTATIVE RECEPTOR BINDING PROTEIN
S: ORF15
T: ORF15
U: ORF15
V: ORF15
W: ORF15
X: ORF15
Y: ORF16
Z: ORF16
hetero molecules


Theoretical massNumber of molelcules
Total (without water)1,698,84866
Polymers1,697,79754
Non-polymers1,05112
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation2_656-x+1,y,-z+11
Buried area329180 Å2
ΔGint-2011.2 kcal/mol
Surface area566660 Å2
MethodPISA
Unit cell
Length a, b, c (Å)300.278, 239.511, 274.782
Angle α, β, γ (deg.)90.00, 124.36, 90.00
Int Tables number5
Space group name H-MC121

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Components

#1: Protein ORF16


Mass: 42869.238 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) LACTOCOCCUS PHAGE P2 (virus) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / References: UniProt: D3KFX5*PLUS
#2: Protein
PUTATIVE RECEPTOR BINDING PROTEIN / Receptor (biochemistry) / ORF18


Mass: 28536.861 Da / Num. of mol.: 18 / Fragment: RESIDUES 2-264
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) LACTOCOCCUS PHAGE P2 (virus) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / References: UniProt: Q1RNF7, UniProt: Q71AW2*PLUS
#3: Protein
ORF15


Mass: 34437.848 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) LACTOCOCCUS PHAGE P2 (virus) / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / References: UniProt: D3WAD3*PLUS
#4: Chemical
ChemComp-SR / STRONTIUM ION / Strontium


Mass: 87.620 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Sr
Nonpolymer detailsSTRONTIUM (SR): DIVALENT CATION
Sequence detailsTHE SEQUENCE OF THIS PHAGE IS AVAILABLE FROM GENBANK ENTRY: GQ979703

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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: 4.52 Å3/Da / Density % sol: 73 % / Description: NONE
Crystal growpH: 7.5
Details: 20C, PROTEIN 4 MG/ML. 3.3% PEG 8000 IN 33 MM TRIS PH 8.5, 130 MM SR ACETATE, 66 MM LI SULFATE, AND 66 MM IMIDAZOLE.

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: SOLEIL / Beamline: PROXIMA 1 / Wavelength: 0.98
DetectorType: ADSC CCD / Detector: CCD
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.98 Å / Relative weight: 1
ReflectionResolution: 3.9→120 Å / Num. obs: 141311 / % possible obs: 97 % / Observed criterion σ(I): 0 / Redundancy: 3 % / Biso Wilson estimate: 60.35 Å2 / Rmerge(I) obs: 0.16 / Net I/σ(I): 5.4
Reflection shellResolution: 3.9→4.1 Å / Redundancy: 3 % / Rmerge(I) obs: 0.48 / Mean I/σ(I) obs: 2.3 / % possible all: 97.5

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Processing

Software
NameVersionClassification
BUSTER2.9.2refinement
XDSdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2WZP

2wzp


Resolution: 3.9→39.31 Å / Cor.coef. Fo:Fc: 0.8612 / Cor.coef. Fo:Fc free: 0.8407 / Cross valid method: THROUGHOUT / σ(F): 0
Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=SR. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=59736. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. ...Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=SR. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=59736. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=0. NUMBER TREATED BY BAD NON-BONDED CONTACTS=6.
RfactorNum. reflection% reflectionSelection details
Rfree0.2417 4226 2.99 %RANDOM
Rwork0.2293 ---
obs0.2296 141150 --
Displacement parametersBiso mean: 110.08 Å2
Baniso -1Baniso -2Baniso -3
1--2.0172 Å20 Å221.4481 Å2
2--1.8721 Å20 Å2
3---0.1451 Å2
Refine analyzeLuzzati coordinate error obs: 0.995 Å
Refinement stepCycle: LAST / Resolution: 3.9→39.31 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms59736 0 6 0 59742
Refine LS restraints
Refine-IDTypeDev idealNumberRestraint functionWeight
X-RAY DIFFRACTIONt_bond_d0.00760981HARMONIC2
X-RAY DIFFRACTIONt_angle_deg1.0382911HARMONIC2
X-RAY DIFFRACTIONt_dihedral_angle_d20799SINUSOIDAL3
X-RAY DIFFRACTIONt_incorr_chiral_ct
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_trig_c_planes1662HARMONIC2
X-RAY DIFFRACTIONt_gen_planes8739HARMONIC5
X-RAY DIFFRACTIONt_it60981HARMONIC20
X-RAY DIFFRACTIONt_nbd0SEMIHARMONIC5
X-RAY DIFFRACTIONt_omega_torsion2.35
X-RAY DIFFRACTIONt_other_torsion18.05
X-RAY DIFFRACTIONt_improper_torsion
X-RAY DIFFRACTIONt_chiral_improper_torsion8376SEMIHARMONIC5
X-RAY DIFFRACTIONt_sum_occupancies
X-RAY DIFFRACTIONt_utility_distance
X-RAY DIFFRACTIONt_utility_angle
X-RAY DIFFRACTIONt_utility_torsion
X-RAY DIFFRACTIONt_ideal_dist_contact65376SEMIHARMONIC4
LS refinement shellResolution: 3.9→4 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.253 296 2.82 %
Rwork0.2607 10215 -
all0.2604 10511 -
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)
12.0954-0.5903-0.82041.21430.83871.4415-0.08110.05850.14770.0616-0.02270.10480.06330.03330.1037-0.0410.2345-0.0009-0.32320.18710.149517.377856.565790.2489
22.83110.05561.15371.0844-1.1391.0260.0424-0.0226-0.07120.087-0.11120.0398-0.01290.0430.06880.01820.4067-0.0346-0.0722-0.05630.1443-21.038558.69958.946
31.27122.0267-0.1872.0618-0.39050.02870.06610.00040.03190.0031-0.0171-0.1115-0.0249-0.1707-0.049-0.16080.20480.13050.0375-0.05940.3899-5.5366.5874102.1878
40.849-1.25040.42311.9474-0.29582.0446-0.02330.06950.01180.0769-0.0705-0.0254-0.07290.00340.0938-0.03820.2517-0.183-0.13940.17050.257-16.937976.168454.973
5-0.2261-1.37710.24594.3662-1.77460.4419-0.04120.1370.16350.03210.0128-0.032-0.0463-0.06060.0283-0.07440.20820.1048-0.21480.0540.496413.073783.643290.8286
61.3284-0.1424-0.14491.3709-0.06841.3273-0.01010.16570.09650.06830.0235-0.0598-0.03590.0428-0.0134-0.10290.33250.08240.12480.04680.071-5.683562.615749.4849
72.16592.064-0.72474.7874-2.27780.9809-0.0820.1573-0.05580.1807-0.09750.30650.0760.04270.1794-0.3311-0.0312-0.1217-0.06770.17660.4161-9.7061-2.5623104.1539
8-1.72110.36053.089503.75175.1287-0.02350.0669-0.0406-0.14510.0072-0.06820.0508-0.01910.01630.0825-0.133-0.23390.44860.14610.3527-40.3679-15.048766.8991
90.67090.85-0.29934.49341.5731-0.55990.13630.13980.13340.16250.09330.1237-0.1162-0.1655-0.2296-0.2579-0.125-0.1106-0.07380.16820.4806-29.7048-19.8179112.2253
10-0.85060.50643.40980-2.48585.0601-0.02040.0350.0067-0.08790.03310.10030.0366-0.0832-0.0128-0.18080.1494-0.35570.39560.23460.4034-51.5266-1.178671.5374
114.5615-3.2226-0.60080-0.3502-2.9537-0.02090.04150.0950.06130.05810.0627-0.0954-0.101-0.0371-0.25950.21420.032-0.19730.09740.368-33.29537.5508114.3677
12-0.1890.01921.81380-3.66483.94410.04220.0265-0.1208-0.1571-0.0293-0.0124-0.01630.0051-0.01290.17780.1075-0.25130.38030.33220.2414-34.83752.413664.5353
13-0.02890.1814-0.15263.5060.57310.7621-0.1790.1341-0.01190.0323-0.0077-0.02990.1869-0.15310.1867-0.0034-0.1381-0.0273-0.2052-0.33660.245821.4467-59.616587.2455
14-0.40420.94822.100601.88454.23560.03530.05690.0222-0.04850.0069-0.0770.00310.0719-0.04220.3528-0.1076-0.22990.2287-0.2880.12893.877-72.809342.8802
15-1.9955-0.01010.777202.32271.99550.00970.0313-0.0492-0.00780.08450.09790.07070.0238-0.09420.2912-0.17590.0203-0.3858-0.28130.179624.6657-86.708482.612
16-0.5270.80572.931100.66274.25420.0792-0.0454-0.0124-0.0644-0.02960.1425-0.0354-0.0294-0.04960.256-0.1324-0.2740.2844-0.29960.2927-12.3713-76.918550.4858
172.62884.1039-0.97320-0.1744-2.5209-0.0426-0.0628-0.0106-0.00450.03840.0364-0.0013-0.17760.0042-0.1722-0.37890.0369-0.40680.01560.43922.2674-77.371496.0493
18-1.4242-0.64772.42241.7927-2.55633.9780.08590.09570.0151-0.0083-0.02230.0077-0.124-0.0728-0.06360.3094-0.2022-0.23930.2471-0.11670.2898-6.7366-59.377549.7817
190.09130.07510.30633.57132.25360.88470.0951-0.1047-0.2159-0.0793-0.01340.05080.123-0.038-0.08180.42450.2042-0.1598-0.3093-0.2286-0.103479.5978-82.988846.4558
203.3712-1.48782.51041.04-0.40782.1824-0.00590.04790.0493-0.00580.00970.098-0.0124-0.0972-0.00380.13020.1172-0.37950.1924-0.2881-0.198150.172-59.625114.0119
212.6102-1.1435-0.88872.1494-0.24471.9018-0.02420.05640.1044-0.0125-0.0419-0.09090.0351-0.00520.06610.21480.1339-0.2466-0.2341-0.2766-0.245577.6805-56.038651.9063
220.45950.1231.8380.58250.98853.22580.00350.03390.1083-0.16490.0326-0.1608-0.05340.0338-0.03610.15250.1798-0.15650.18320.1076-0.37864.8386-55.20343.8053
230.96120.34440.01870.6896-0.88460.2297-0.00460.362-0.0150.15780.05680.09310.08230.1399-0.05220.37350.1837-0.13540.0321-0.2426-0.173498.0944-65.520935.7187
241.2755-0.98511.60643.41021.74483.61440.01060.1571-0.11280.0696-0.1591-0.121-0.0045-0.01810.14840.169-0.0719-0.13080.2077-0.4173-0.381559.4455-72.80645.0267
252.9065-2.2135-2.26580.11171.31592.52340.1817-0.0334-0.12650.00550.0202-0.1630.05440.0574-0.20190.30910.36990.42790.213-0.0024-0.1162126.1372-6.430921.5821
261.2298-0.44780.02530.40310.56822.39790.0434-0.1333-0.0368-0.09180.02230.08770.00060.0444-0.06560.67250.08390.1596-0.23260.4158-0.104384.3444-2.6854-5.1939
271.57920.4935-0.70042.6629-0.94360.79450.09610-0.0091-0.0528-0.15270.06090.064-0.04960.05650.42010.25780.31610.060.1615-0.4536105.09492.899236.8103
28-1.2776-0.56981.75770.74420.71834.0149-0.0674-0.11630.1291-0.05040.0850.0162-0.01220.0992-0.01760.56720.08020.1362-0.15420.4213-0.191388.296214.949-8.675
29-0.4697-0.81550.45582.51-2.40030.8427-0.08640.0590.01610.01030.01640.0301-0.00710.12560.070.19010.13350.350.19940.243-0.1462121.948420.728223.7559
30-2.77150.24441.23510-0.27773.4324-0.05430.0386-0.0302-0.03870.0585-0.04410.02950.1012-0.00420.49290.16070.26030.11130.1491-0.362398.74021.5772-15.9266
310.5278-1.30240.17184.28330.62731.14530.01980.1250.18070.03890.01930.01630.01790.0509-0.03910.26590.07940.2351-0.1990.42250.120174.003558.777755.0793
321.5281-0.43712.18960-1.38372.2798-0.01810.0756-0.0401-0.018-0.02650.16620.0215-0.11790.04460.41750.2543-0.15180.24890.16660.184443.284673.211218.8347
330.2307-2.7562-0.20593.6605-1.88440.178-0.0288-0.05990.0698-0.13520.0349-0.0376-0.0789-0.054-0.00610.46730.07940.1924-0.36030.42250.237169.101886.126655.5533
34-0.91110.35221.41520.1685-1.46027.16320.00630.0432-0.1312-0.0622-0.05420.02130.00790.02140.04790.50580.1499-0.10810.28550.31930.001457.724376.83527.9856
350.31262.1253-0.85591.8385-5.59811.8350.04120.06360.0283-0.02620.03090.0279-0.05110.1638-0.07210.22640.07370.3337-0.17560.41860.089590.95176.006341.6379
36-2.12041.21711.83630.11332.17534.34590.02840.1101-0.060.02250.00330.07620.0014-0.1052-0.03170.43530.2385-0.04480.28520.11590.105253.789659.376812.5784
370.70080.4624-0.73792.6141-1.45353.87450.0970.0469-0.1241-0.0138-0.13770.0902-0.0519-0.13850.0407-0.19340.0329-0.0816-0.3347-0.021-0.077239.327411.4181110.6457
38-0.0985-1.82160.03840.7799-0.88180.0985-0.0776-0.22350.2434-0.01730.2492-0.0093-0.0306-0.0065-0.1716-0.29780.11550.0102-0.25270.04970.062816.148836.6514102.8233
392.0742-0.81150.82072.02020.0371.1727-0.0080.08630.00180.0270.01580.04250.1263-0.1589-0.0078-0.1718-0.08740.0199-0.2265-0.0156-0.128842.3554-18.0025108.8131
401.28410.1946-0.07640.0078-0.55560.078-0.01120.17260.01660.25730.09450.22750.06920.0263-0.0834-0.2446-0.0777-0.0313-0.0575-0.01010.33896.7965-19.3552107.4008
411.73190.11061.15480-0.34781.7047-0.0283-0.0375-0.0163-0.0493-0.059-0.03420.1072-0.05730.0873-0.01280.0093-0.0759-0.4065-0.0096-0.058465.7467-29.572494.8041
420.5907-0.7634-0.08710.37210.08271.52660.10630.1444-0.14710.1419-0.12420.06530.10170.09720.01790.1525-0.0311-0.2024-0.435-0.18490.044944.6036-56.085785.4327
432.07870.91810.1812.78670.15321.58060.20790.1912-0.0302-0.069-0.10550.1782-0.0986-0.0199-0.1024-0.1430.146-0.0294-0.2944-0.0005-0.259186.2295-11.816682.5702
440.1370.0288-0.16152.47080.5860.17920.0109-0.0489-0.0729-0.02220.02070.0074-0.08020.1373-0.03160.24180.2149-0.2275-0.0771-0.0559-0.233390.2278-36.878257.4182
451.2048-0.41670.85812.45320.52552.0111-0.02090.05330.24830.03220.1120.09080.00230.0118-0.0911-0.20260.11970.0433-0.17080.0775-0.197583.12217.514184.4311
46-0.02580.7826-0.503600.35041.5283-0.0018-0.10190.03640.1045-0.01210.02130.020.00340.014-0.07730.18550.1394-0.01210.2673-0.221899.026619.253152.7538
472.1344-0.0157-0.31210-0.5222.5391-0.02220.01150.006-0.081-0.05480.1893-0.04410.04250.0769-0.05610.0102-0.0459-0.44330.0645-0.002459.718929.133698.5321
48-0.15640.59540.01070.30270.130.85630.090.01870.0288-0.0293-0.1188-0.006-0.0864-0.160.02880.00360.2140.151-0.14910.22560.208761.908355.844975.1698
490.76271.3490.20552.6548-0.23960.49350.04840.0236-0.0583-0.3171-0.01760.09970.0347-0.0349-0.0308-0.09990.2464-0.1759-0.13080.1004-0.018820.433523.42968.8089
505.2141-3.35721.7035.355-3.08421.19410.03210.2048-0.0387-0.0446-0.01260.09270.0216-0.1032-0.01950.17580.2543-0.22380.06520.1395-0.10145.588519.3730.8576
511.4713-0.60860.7491.8455-1.14470.33650.08480.058-0.0298-0.042-0.08620.0844-0.0496-0.00230.0013-0.01740.26440.0153-0.01390.12160.038938.820832.448767.2034
520.09530.6884-0.58180.3440.6343.0445-0.00970.2410.1276-0.17940.16340.28180.0461-0.2-0.15380.06750.1046-0.359-0.0486-0.1581-0.076131.7135-31.285762.0086
531.18551.92210.99422.10631.84.77510.00160.0297-0.0605-0.1638-0.01410.04010.0346-0.0130.01250.08890.0469-0.22850.08690.0479-0.0657.09736.304453.9734
542.73881.5656-0.11401.9761-0.2682-0.00340.04880.0005-0.02370.03190.02160.0025-0.0459-0.0285-0.12040.1313-0.052-0.01-0.07170.104521.9278-21.411777.2396
550.6121-0.221-0.12922.5286-0.10841.22070.00360.3793-0.0859-0.0148-0.00060.19030.0219-0.0339-0.00290.08820.3134-0.13460.05010.0801-0.299766.55127.4841.0571
560.4402-2.97030.92452.1291-0.52475.8178-0.07270.090.0694-0.05750.0852-0.02020.0338-0.047-0.01260.09010.198-0.22170.2126-0.0771-0.271236.13-26.11136.525
57-2.9173-3.23351.01671.13170.58263.26710.02510.13350.01270.03030.00380.01520.0052-0.0738-0.02890.1170.2829-0.0928-0.0546-0.0153-0.194370.3007-11.421748.2724
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(A 2 - A 141)
2X-RAY DIFFRACTION2(A 142 - A 264)
3X-RAY DIFFRACTION3(B 2 - B 141)
4X-RAY DIFFRACTION4(B 142 - B 264)
5X-RAY DIFFRACTION5(C 2 - C 141)
6X-RAY DIFFRACTION6(C 142 - C 264)
7X-RAY DIFFRACTION7(D 2 - D 141)
8X-RAY DIFFRACTION8(D 142 - D 264)
9X-RAY DIFFRACTION9(E 2 - E 141)
10X-RAY DIFFRACTION10(E 142 - E 264)
11X-RAY DIFFRACTION11(F 2 - F 141)
12X-RAY DIFFRACTION12(F 142 - F 264)
13X-RAY DIFFRACTION13(G 2 - G 141)
14X-RAY DIFFRACTION14(G 142 - G 264)
15X-RAY DIFFRACTION15(H 2 - H 141)
16X-RAY DIFFRACTION16(H 142 - H 264)
17X-RAY DIFFRACTION17(I 2 - I 141)
18X-RAY DIFFRACTION18(I 142 - I 264)
19X-RAY DIFFRACTION19(J 2 - J 141)
20X-RAY DIFFRACTION20(J 142 - J 264)
21X-RAY DIFFRACTION21(K 2 - K 141)
22X-RAY DIFFRACTION22(K 142 - K 264)
23X-RAY DIFFRACTION23(L 2 - L 141)
24X-RAY DIFFRACTION24(L 142 - L 264)
25X-RAY DIFFRACTION25(M 2 - M 141)
26X-RAY DIFFRACTION26(M 142 - M 264)
27X-RAY DIFFRACTION27(N 2 - N 141)
28X-RAY DIFFRACTION28(N 142 - N 264)
29X-RAY DIFFRACTION29(O 2 - O 141)
30X-RAY DIFFRACTION30(O 142 - O 264)
31X-RAY DIFFRACTION31(P 2 - P 141)
32X-RAY DIFFRACTION32(P 142 - P 264)
33X-RAY DIFFRACTION33(Q 2 - Q 141)
34X-RAY DIFFRACTION34(Q 142 - Q 264)
35X-RAY DIFFRACTION35(R 2 - R 141)
36X-RAY DIFFRACTION36(R 142 - R 264)
37X-RAY DIFFRACTION37(S 1 - S 137)
38X-RAY DIFFRACTION38(S 138 - S 298)
39X-RAY DIFFRACTION39(T 1 - T 137)
40X-RAY DIFFRACTION40(T 138 - T 298)
41X-RAY DIFFRACTION41(U 1 - U 137)
42X-RAY DIFFRACTION42(U 138 - U 298)
43X-RAY DIFFRACTION43(V 1 - V 137)
44X-RAY DIFFRACTION44(V 138 - V 298)
45X-RAY DIFFRACTION45(W 1 - W 137)
46X-RAY DIFFRACTION46(W 138 - W 298)
47X-RAY DIFFRACTION47(X 1 - X 137)
48X-RAY DIFFRACTION48(X 138 - X 298)
49X-RAY DIFFRACTION49(Y 1 - Y 237)
50X-RAY DIFFRACTION50(Y 238 - Y 315)
51X-RAY DIFFRACTION51(Y 316 - Y 372)
52X-RAY DIFFRACTION52(Z 1 - Z 237)
53X-RAY DIFFRACTION53(Z 238 - Z 315)
54X-RAY DIFFRACTION54(Z 316 - Z 372)
55X-RAY DIFFRACTION55(1 1 - 1 237)
56X-RAY DIFFRACTION56(1 238 - 1 315)
57X-RAY DIFFRACTION57(1 316 - 1 372)

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