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- PDB-4ln8: The crystal structure of hemagglutinin from a h7n9 influenza viru... -

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Basic information

Entry
Database: PDB / ID: 4ln8
TitleThe crystal structure of hemagglutinin from a h7n9 influenza virus (a/shanghai/2/2013) in complex with lstb
Components(Hemagglutinin) x 2
KeywordsVIRAL PROTEIN / RECEPTOR SPECIFICITY
Function / homology
Function and homology information


viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / host cell surface receptor binding / apical plasma membrane / fusion of virus membrane with host plasma membrane / fusion of virus membrane with host endosome membrane / viral envelope / virion attachment to host cell / host cell plasma membrane / virion membrane / metal ion binding
Similarity search - Function
Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B ...Hemagglutinin; Chain A, domain 2 / Hemagglutinin Chain A, Domain 2 / Hemagglutinin Ectodomain; Chain B - #10 / Hemagglutinin Ectodomain; Chain B / Hemagglutinin (Ha1 Chain); Chain: A; domain 1 / Haemagglutinin, alpha/beta domain, HA1 chain / Haemagglutinin, influenzavirus A / Haemagglutinin, HA1 chain, alpha/beta domain superfamily / Haemagglutinin / Haemagglutinin, influenzavirus A/B / Viral capsid/haemagglutinin protein / Ribbon / Alpha-Beta Complex / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
Biological speciesInfluenza A virus
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.5 Å
AuthorsYang, H. / Carney, P.J. / Chang, J.C. / Villanueva, J.M. / Stevens, J.
CitationJournal: J.Virol. / Year: 2013
Title: Structural Analysis of the Hemagglutinin from the Recent 2013 H7N9 Influenza Virus.
Authors: Yang, H. / Carney, P.J. / Chang, J.C. / Villanueva, J.M. / Stevens, J.
History
DepositionJul 11, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 2, 2013Provider: repository / Type: Initial release
Revision 1.1Oct 30, 2013Group: Database references
Revision 2.0Jul 29, 2020Group: Advisory / Atomic model ...Advisory / Atomic model / Data collection / Derived calculations / Structure summary
Category: atom_site / atom_site_anisotrop ...atom_site / atom_site_anisotrop / chem_comp / database_PDB_caveat / 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 / pdbx_unobs_or_zero_occ_atoms / pdbx_validate_chiral / pdbx_validate_close_contact / 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.type_symbol / _atom_site_anisotrop.U[1][1] / _atom_site_anisotrop.U[1][2] / _atom_site_anisotrop.U[1][3] / _atom_site_anisotrop.U[2][2] / _atom_site_anisotrop.U[2][3] / _atom_site_anisotrop.U[3][3] / _atom_site_anisotrop.id / _atom_site_anisotrop.pdbx_auth_asym_id / _atom_site_anisotrop.pdbx_auth_atom_id / _atom_site_anisotrop.pdbx_auth_comp_id / _atom_site_anisotrop.pdbx_auth_seq_id / _atom_site_anisotrop.pdbx_label_asym_id / _atom_site_anisotrop.pdbx_label_atom_id / _atom_site_anisotrop.pdbx_label_comp_id / _atom_site_anisotrop.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_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_auth_seq_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_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 / _pdbx_validate_chiral.auth_asym_id / _pdbx_validate_chiral.auth_seq_id / _struct_conn.conn_type_id / _struct_conn.id / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _struct_conn.pdbx_value_order / _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
Description: Carbohydrate remediation / Provider: repository / Type: Remediation

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

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


Theoretical massNumber of molelcules
Total (without water)348,97039
Polymers337,31312
Non-polymers11,65727
Water8,071448
1
A: Hemagglutinin
B: Hemagglutinin
C: Hemagglutinin
D: Hemagglutinin
E: Hemagglutinin
F: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)175,42221
Polymers168,6576
Non-polymers6,76515
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area38860 Å2
ΔGint-74 kcal/mol
Surface area60210 Å2
MethodPISA
2
A: Hemagglutinin
B: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,6367
Polymers56,2192
Non-polymers2,4175
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8980 Å2
ΔGint-7 kcal/mol
Surface area24330 Å2
MethodPISA
3
C: Hemagglutinin
D: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,4747
Polymers56,2192
Non-polymers2,2555
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8660 Å2
ΔGint-9 kcal/mol
Surface area24370 Å2
MethodPISA
4
E: Hemagglutinin
F: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)58,3127
Polymers56,2192
Non-polymers2,0935
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8370 Å2
ΔGint-14 kcal/mol
Surface area24350 Å2
MethodPISA
5
G: Hemagglutinin
H: Hemagglutinin
hetero molecules

I: Hemagglutinin
J: Hemagglutinin
K: Hemagglutinin
L: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)173,54818
Polymers168,6576
Non-polymers4,89212
Water1086
TypeNameSymmetry operationNumber
crystal symmetry operation3_555-x,y+1/2,-z+1/21
identity operation1_555x,y,z1
Buried area36600 Å2
ΔGint-112 kcal/mol
Surface area59120 Å2
MethodPISA
6
G: Hemagglutinin
H: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,9036
Polymers56,2192
Non-polymers1,6854
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8110 Å2
ΔGint-20 kcal/mol
Surface area23880 Å2
MethodPISA
7
I: Hemagglutinin
J: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,7416
Polymers56,2192
Non-polymers1,5224
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7800 Å2
ΔGint-24 kcal/mol
Surface area23910 Å2
MethodPISA
8
K: Hemagglutinin
L: Hemagglutinin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)57,9036
Polymers56,2192
Non-polymers1,6854
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area8040 Å2
ΔGint-22 kcal/mol
Surface area23980 Å2
MethodPISA
Unit cell
Length a, b, c (Å)154.361, 154.441, 154.061
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21C
12A
22E
13A
23G
14A
24I
15A
25K
16B
26D
17B
27F
18B
28H
19B
29J
110B
210L
111C
211E
112C
212G
113C
213I
114C
214K
115D
215F
116D
216H
117D
217J
118D
218L
119E
219G
120E
220I
121E
221K
122F
222H
123F
223J
124F
224L
125G
225I
126G
226K
127H
227J
128H
228L
129I
229K
130J
230L

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1010A1 - 316
2010C1 - 316
1020A1 - 316
2020E1 - 316
1030A1 - 316
2030G1 - 316
1040A1 - 316
2040I1 - 316
1050A1 - 316
2050K1 - 316
1060B5 - 171
2060D5 - 171
1070B5 - 171
2070F5 - 171
1080B5 - 171
2080H5 - 171
1090B5 - 171
2090J5 - 171
10100B5 - 171
20100L5 - 171
10110C1 - 316
20110E1 - 316
10120C1 - 316
20120G1 - 316
10130C1 - 316
20130I1 - 316
10140C1 - 316
20140K1 - 316
10150D5 - 171
20150F5 - 171
10160D5 - 171
20160H5 - 171
10170D5 - 171
20170J5 - 171
10180D5 - 171
20180L5 - 171
10190E1 - 316
20190G1 - 316
10200E1 - 316
20200I1 - 316
10210E1 - 316
20210K1 - 316
10220F5 - 171
20220H5 - 171
10230F5 - 171
20230J5 - 171
10240F5 - 171
20240L5 - 171
10250G1 - 316
20250I1 - 316
10260G1 - 316
20260K1 - 316
10270H5 - 171
20270J5 - 171
10280H5 - 171
20280L5 - 171
10290I1 - 316
20290K1 - 316
10300J5 - 171
20300L5 - 171

NCS ensembles :
ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30

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Components

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Protein , 2 types, 12 molecules ACEGIKBDFHJL

#1: Protein
Hemagglutinin


Mass: 35333.891 Da / Num. of mol.: 6 / Fragment: HA1 subunit residues 19-339
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Shanghai/02/2013(H7N9) / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: R4NN21*PLUS
#2: Protein
Hemagglutinin


Mass: 20884.959 Da / Num. of mol.: 6 / Fragment: HA2 subunit residues 340-517
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Influenza A virus / Strain: A/Shanghai/02/2013(H7N9) / Production host: Trichoplusia ni (cabbage looper) / References: UniProt: R4NN21*PLUS

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Sugars , 6 types, 21 molecules

#3: Polysaccharide beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-[alpha-L-fucopyranose-(1-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 732.682 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4[LFucpa1-6]DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5][a1221m-1a_1-5]/1-1-2-3/a4-b1_a6-d1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}[(6+1)][a-L-Fucp]{}}}LINUCSPDB-CARE
#4: Polysaccharide
beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta- ...beta-D-mannopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 586.542 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DManpb1-4DGlcpNAcb1-4DGlcpNAcb1-Glycam Condensed SequenceGMML 1.0
WURCS=2.0/2,3,2/[a2122h-1b_1-5_2*NCC/3=O][a1122h-1b_1-5]/1-1-2/a4-b1_b4-c1WURCSPDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-Manp]{}}}}LINUCSPDB-CARE
#5: Polysaccharide beta-D-galactopyranose-(1-3)-[N-acetyl-alpha-neuraminic acid-(2-6)]2-acetamido-2-deoxy-beta-D- ...beta-D-galactopyranose-(1-3)-[N-acetyl-alpha-neuraminic acid-(2-6)]2-acetamido-2-deoxy-beta-D-glucopyranose-(1-3)-beta-D-galactopyranose


Type: oligosaccharide / Mass: 836.744 Da / Num. of mol.: 3
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGalpb1-3[DNeup5Aca2-6]DGlcpNAcb1-3DGalpb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,4,3/[a2112h-1b_1-5][a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-1-3/a3-b1_b3-c1_b6-d2WURCSPDB2Glycan 1.1.0
[][b-D-Galp]{[(3+1)][b-D-GlcpNAc]{[(3+1)][b-D-Galp]{}[(6+2)][a-D-Neup5Ac]{}}}LINUCSPDB-CARE
#6: Polysaccharide beta-D-galactopyranose-(1-3)-[N-acetyl-alpha-neuraminic acid-(2-6)]2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 674.604 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGalpb1-3[DNeup5Aca2-6]DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/3,3,2/[a2122h-1b_1-5_2*NCC/3=O][a2112h-1b_1-5][Aad21122h-2a_2-6_5*NCC/3=O]/1-2-3/a3-b1_a6-c2WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(3+1)][b-D-Galp]{}[(6+2)][a-D-Neup5Ac]{}}LINUCSPDB-CARE
#7: Polysaccharide N-acetyl-alpha-neuraminic acid-(2-6)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 512.463 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DNeup5Aca2-6DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/2,2,1/[a2122h-1b_1-5_2*NCC/3=O][Aad21122h-2a_2-6_5*NCC/3=O]/1-2/a6-b2WURCSPDB2Glycan 1.1.0
[][D-1,3-deoxy-GlcpNAc]{[(6+2)][a-D-Neup5Ac]{}}LINUCSPDB-CARE
#9: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 2 types, 454 molecules

#8: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Ca
#10: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 448 / 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: 2.72 Å3/Da / Density % sol: 54.81 %
Crystal growTemperature: 293 K / Method: microbatch / pH: 8
Details: 0.2M CaCl2, 20% PEG3350, pH 8.0, Microbatch, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 22-ID / Wavelength: 1 Å
DetectorType: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Jul 3, 2013
RadiationMonochromator: Si 111 CHANNEL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.5→50 Å / Num. obs: 8775 / % possible obs: 98.2 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2
Reflection shellResolution: 2.5→2.57 Å / % possible all: 89.8

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Processing

Software
NameVersionClassification
HKL-2000data collection
PHASERphasing
REFMAC5.7.0029refinement
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.5→38.62 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.926 / SU B: 22.566 / SU ML: 0.235 / Cross valid method: THROUGHOUT / σ(F): 1.5 / ESU R: 0.558 / ESU R Free: 0.281 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.24574 6301 5 %RANDOM
Rwork0.21715 ---
all0.22 126412 --
obs0.21862 119004 98.19 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 62.627 Å2
Baniso -1Baniso -2Baniso -3
1--0.02 Å20 Å20 Å2
2---1.03 Å20 Å2
3---1.06 Å2
Refinement stepCycle: LAST / Resolution: 2.5→38.62 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms22632 0 765 448 23845
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0140.01923879
X-RAY DIFFRACTIONr_bond_other_d0.0050.0222021
X-RAY DIFFRACTIONr_angle_refined_deg1.6251.97432311
X-RAY DIFFRACTIONr_angle_other_deg0.9253.00250384
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.58152886
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.76524.5361164
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.358153966
X-RAY DIFFRACTIONr_dihedral_angle_4_deg15.8415168
X-RAY DIFFRACTIONr_chiral_restr0.0960.23610
X-RAY DIFFRACTIONr_gen_planes_refined0.0070.0227093
X-RAY DIFFRACTIONr_gen_planes_other0.0040.025571
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-IDDom-IDAuth asym-IDNumberRms dev position (Å)
11A188480
12C188480
21A188500
22E188500
31A188260.01
32G188260.01
41A188250.01
42I188250.01
51A188260.01
52K188260.01
61B91570
62D91570
71B91610
72F91610
81B91440.02
82H91440.02
91B91390.02
92J91390.02
101B91410.02
102L91410.02
111C188440
112E188440
121C188240.01
122G188240.01
131C188240.01
132I188240.01
141C188250.01
142K188250.01
151D91600
152F91600
161D91360.02
162H91360.02
171D91360.02
172J91360.02
181D91320.02
182L91320.02
191E188220.01
192G188220.01
201E188220.01
202I188220.01
211E188220.01
212K188220.01
221F91430.02
222H91430.02
231F91430.02
232J91430.02
241F91400.02
242L91400.02
251G188570
252I188570
261G188510
262K188510
271H91640
272J91640
281H91610
282L91610
291I188560
292K188560
301J91580
302L91580
LS refinement shellResolution: 2.5→2.565 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.415 428 -
Rwork0.339 7949 -
obs--89.86 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.38010.31150.3730.8260.58590.5219-0.09770.1338-0.0632-0.00350.11430.0677-0.06430.173-0.01660.0968-0.01460.04850.1468-0.03780.0452-19.2187-36.576831.3035
21.33320.87390.7750.95770.65290.50990.0769-0.06780.0160.0217-0.0456-0.10710.0177-0.0401-0.03120.0878-0.06780.00010.1502-0.00450.03863.4987-5.304162.9032
30.53070.34960.60260.33270.31130.8037-0.0352-0.07840.1268-0.0581-0.07060.11240.0568-0.03680.10570.10540.0503-0.03790.1384-0.01520.0454-45.7035-19.186340.5716
40.61710.86780.78131.45660.98261.0646-0.05840.0084-0.0327-0.01050.1067-0.068-0.12790.0078-0.04830.0934-0.00210.0030.1464-0.0550.0237-14.15333.507771.7676
50.85650.61470.41650.50940.38670.4040.09750.0569-0.0170.1415-0.0242-0.04120.11-0.0508-0.07330.1045-0.0294-0.01730.14990.04210.0238-36.483-45.616457.9978
60.80820.59970.72710.47980.66771.1686-0.0334-0.11910.0143-0.0152-0.04950.0198-0.0422-0.00240.08290.1030.0077-0.05310.152-0.00650.0375-5.2801-14.16280.5495
70.9830.4592-0.52070.268-0.28580.40170.11410.0373-0.08710.076-0.0796-0.0282-0.17860.0053-0.03450.13040.0210.06640.18930.01050.0592-3.9428-59.066882.9911
80.93541.039-0.77091.1842-0.86860.6482-0.05660.07040.0141-0.00480.08240.03110.0395-0.0953-0.02580.1478-0.070.0130.16420.03610.014829.3935-35.671952.8063
90.2299-0.2556-0.39460.38440.46510.8224-0.0434-0.0373-0.0578-0.0144-0.04910.138-0.04590.09510.09250.11860.0161-0.01750.155-0.05540.0752-18.1847-5.8521-3.9206
101.5667-1.2409-1.26140.99431.01761.0710.0820.03160.0123-0.088-0.0342-0.0345-0.0633-0.0168-0.04780.10850.04230.0550.1573-0.00960.0605-41.529924.286129.3394
110.4264-0.5342-0.29410.89310.45220.311-0.0517-0.185-0.033-0.07210.10430.0458-0.03450.0817-0.05260.120.05660.01650.18680.01340.07135.9657-3.925218.1294
120.7519-0.7929-0.98330.89651.03031.2987-0.01430.0707-0.0880.0175-0.08820.07150.0202-0.04160.10250.09640.02140.02920.2153-0.05990.0463-24.27429.421841.4694
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 316
2X-RAY DIFFRACTION1A402 - 411
3X-RAY DIFFRACTION2B5 - 171
4X-RAY DIFFRACTION2B500
5X-RAY DIFFRACTION3C1 - 316
6X-RAY DIFFRACTION3C402 - 410
7X-RAY DIFFRACTION4D5 - 171
8X-RAY DIFFRACTION4D500
9X-RAY DIFFRACTION5E1 - 316
10X-RAY DIFFRACTION5E402 - 409
11X-RAY DIFFRACTION6F5 - 171
12X-RAY DIFFRACTION6F500
13X-RAY DIFFRACTION7G1 - 316
14X-RAY DIFFRACTION7G401 - 407
15X-RAY DIFFRACTION8H5 - 171
16X-RAY DIFFRACTION8H500
17X-RAY DIFFRACTION9I1 - 316
18X-RAY DIFFRACTION9I401 - 406
19X-RAY DIFFRACTION10J5 - 171
20X-RAY DIFFRACTION10J500
21X-RAY DIFFRACTION11K1 - 316
22X-RAY DIFFRACTION11K401 - 407
23X-RAY DIFFRACTION12L5 - 171
24X-RAY DIFFRACTION12L500

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