PDB-5a3i: Crystal Structure of a Complex formed between FLD194 Fab and Tran...

ID or keywords:

Entry

Database: PDB / ID: 5a3i

Title

Crystal Structure of a Complex formed between FLD194 Fab and Transmissible Mutant H5 Haemagglutinin

Components

(ANTI-HAEMAGGLUTININ HA1 FAB ...) x 2
(HEMAGGLUTININ) x 3

Keywords

VIRAL PROTEIN / HAEMAGGLUTININ / NEUTRALIZING ANTIBODY / BIRD FLU / H5N1 / INFLUENZA VIRUS / GLYCOPROTEIN

Function / homology

Function and homology information

viral budding from plasma membrane / clathrin-dependent endocytosis of virus by host cell / host cell surface receptor binding / 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 / identical protein binding / membrane
Similarity search - Function

Biological species

INFLUENZA A VIRUS

HOMO SAPIENS (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.89 Å

Authors

Xiong, X. / Corti, D. / Liu, J. / Pinna, D. / Foglierini, M. / Calder, L.J. / Martin, S.R. / Lin, Y.P. / Walker, P.A. / Collins, P.J. ...

Citation

Journal: Proc.Natl.Acad.Sci.USA / Year: 2015
Title: Structures of Complexes Formed by H5 Influenza Hemagglutinin with a Potent Broadly Neutralizing Human Monoclonal Antibody.
Authors: Xiong, X. / Corti, D. / Liu, J. / Pinna, D. / Foglierini, M. / Calder, L.J. / Martin, S.R. / Lin, Y.P. / Walker, P.A. / Collins, P.J. / Monne, I. / Suguitan, A.L.J. / Santos, C. / Temperton, ...

History

Deposition	Jun 1, 2015	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jul 22, 2015	Provider: repository / Type: Initial release
Revision 1.1	Aug 12, 2015	Group: Database references
Revision 1.2	Sep 9, 2015	Group: Source and taxonomy
Revision 2.0	Jul 29, 2020	Group: Atomic model / Data collection ...Atomic model / Data collection / Derived calculations / Other / Structure summary Category: atom_site / chem_comp ...atom_site / chem_comp / entity / pdbx_branch_scheme / pdbx_chem_comp_identifier / pdbx_database_status / 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 / struct_asym / struct_conn / struct_site / struct_site_gen Item: _atom_site.auth_asym_id / _atom_site.auth_seq_id ..._atom_site.auth_asym_id / _atom_site.auth_seq_id / _atom_site.label_asym_id / _atom_site.label_entity_id / _chem_comp.name / _chem_comp.type / _pdbx_database_status.status_code_sf / _pdbx_entity_nonpoly.entity_id / _pdbx_entity_nonpoly.name / _pdbx_struct_assembly_gen.asym_id_list / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.pdbx_role / _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_seq_id / _struct_conn.ptnr2_label_asym_id Description: Carbohydrate remediation / Provider: repository / Type: Remediation
Revision 2.1	Jan 10, 2024	Group: Data collection / Database references ...Data collection / Database references / Refinement description / Structure summary Category: chem_comp / chem_comp_atom ...chem_comp / chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _chem_comp.pdbx_synonyms / _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2	Oct 23, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

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Related structure data

Related structure data	3ztnS 4bh2S S: Starting model for refinement
Similar structure data	1nud-d 3u3x-d 7lop-1 5wyh-d 22297 5w6g-d 4zgl-d 8156 Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#170 - Feb 2014 Broadly Neutralizing Antibodies similarity (7) #21 - Sep 2001 Antibodies similarity (1) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #76 - Apr 2006 Hemagglutinin similarity (5) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (5) #62 - Feb 2005 Major Histocompatibility Complex similarity (5) #63 - Mar 2005 T-Cell Receptor similarity (5) #200 - Aug 2016 Quasisymmetry in Icosahedral Viruses similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#170 - Feb 2014
Broadly Neutralizing Antibodies
similarity (7)
#21 - Sep 2001
Antibodies
similarity (1)
#256 - Apr 2021
SARS-CoV-2 Spike and Antibodies
similarity (1)
#76 - Apr 2006
Hemagglutinin
similarity (5)
#259 - Jul 2021
Designed Proteins and Citizen Science
similarity (5)
#62 - Feb 2005
Major Histocompatibility Complex
similarity (5)
#63 - Mar 2005
T-Cell Receptor
similarity (5)
#200 - Aug 2016
Quasisymmetry in Icosahedral Viruses
similarity (1)

Deposited unit

A: HEMAGGLUTININ

B: HEMAGGLUTININ

C: ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN

D: ANTI-HAEMAGGLUTININ HA1 FAB LIGHT CHAIN

E: HEMAGGLUTININ

F: HEMAGGLUTININ

G: ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN

H: ANTI-HAEMAGGLUTININ HA1 FAB LIGHT CHAIN

hetero molecules

211 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: HEMAGGLUTININ

B: HEMAGGLUTININ

C: ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN

D: ANTI-HAEMAGGLUTININ HA1 FAB LIGHT CHAIN

hetero molecules

defined by author&software
106 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: HEMAGGLUTININ

F: HEMAGGLUTININ

G: ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN

H: ANTI-HAEMAGGLUTININ HA1 FAB LIGHT CHAIN

hetero molecules

defined by author&software
105 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	86.750, 87.700, 100.900
Angle α, β, γ (deg.)	78.67, 84.66, 73.91
Int Tables number	1
Space group name H-M	P1

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Protein , 3 types, 4 molecules AEBF

#1: Protein	HEMAGGLUTININ / HAEMAGGLUTININ HA1 Mass: 37176.121 Da / Num. of mol.: 2 Fragment: HA1 OF TRYPSIN RELEASED ECTODOMAIN, RESIDUES 17-340 Source method: isolated from a genetically manipulated source Source: (gene. exp.) INFLUENZA A VIRUS (A/VIETNAM/1203/2004(H5N1)) Variant: TRANSMISSIBLE MUTANT / Plasmid: PACGP67A / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / References: UniProt: A5A5M5, UniProt: Q6DQ33*PLUS
#2: Protein	HEMAGGLUTININ / HAEMAGGLUTININ HA1 Mass: 19097.990 Da / Num. of mol.: 1 Fragment: HA1 OF TRYPSIN RELEASED ECTODOMAIN, RESIDUES 347-512 Source method: isolated from a genetically manipulated source Source: (gene. exp.) INFLUENZA A VIRUS (A/VIETNAM/1203/2004(H5N1)) Variant: TRANSMISSIBLE MUTANT / Plasmid: PACGP67A / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / References: UniProt: A5A5M5, UniProt: A8UDR1*PLUS
#5: Protein	HEMAGGLUTININ / HAEMAGGLUTININ HA1 Mass: 19069.977 Da / Num. of mol.: 1 Fragment: HA1 OF TRYPSIN RELEASED ECTODOMAIN, RESIDUES 347-512 Source method: isolated from a genetically manipulated source Source: (gene. exp.) INFLUENZA A VIRUS (A/VIETNAM/1203/2004(H5N1)) Variant: TRANSMISSIBLE MUTANT / Plasmid: PACGP67A / Production host: SPODOPTERA FRUGIPERDA (fall armyworm) / References: UniProt: A5A5M5, UniProt: A8UDR1*PLUS

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Antibody , 2 types, 4 molecules CGDH

#3: Antibody	ANTI-HAEMAGGLUTININ HA1 FAB HEAVY CHAIN Mass: 24630.686 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) HOMO SAPIENS (human)
#4: Antibody	ANTI-HAEMAGGLUTININ HA1 FAB LIGHT CHAIN Mass: 23830.592 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Source: (natural) HOMO SAPIENS (human)

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Sugars , 2 types, 3 molecules

#6: Polysaccharide

2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose

Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 2
Source method: isolated from a genetically manipulated source

Descriptor	Type	Program
DGlcpNAcb1-4DGlcpNAcb1-	Glycam Condensed Sequence	GMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1	WURCS	PDB2Glycan 1.1.0
[]{[(4+1)][b-D-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}}	LINUCS	PDB-CARE

#7: Sugar

ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE

Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 1
Source method: isolated from a genetically manipulated source
Formula: C₈H₁₅NO₆

Identifier	Type	Program
DGlcpNAcb	CONDENSED IUPAC CARBOHYDRATE SYMBOL	GMML 1.0
N-acetyl-b-D-glucopyranosamine	COMMON NAME	GMML 1.0
b-D-GlcpNAc	IUPAC CARBOHYDRATE SYMBOL	PDB-CARE 1.0
GlcNAc	SNFG CARBOHYDRATE SYMBOL	GMML 1.0

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Details

Has protein modification	Y

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 3.5 Å³/Da / Density % sol: 65 % / Description: NONE
Crystal grow	Details: 0.1 M BIS-TRIS PH 7.5, 10% PEG 4000, 16% ISOPROPANOL

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I04-1 / Wavelength: 0.92
Detector	Type: DECTRIS PILATUS 2M / Detector: PIXEL
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.92 Å / Relative weight: 1
Reflection	Resolution: 2.89→83.33 Å / Num. obs: 57328 / % possible obs: 91.4 % / Observed criterion σ(I): 1 / Redundancy: 3.7 % / R_merge(I) obs: 0.06 / Net I/σ(I): 13.1
Reflection shell	Resolution: 2.89→2.99 Å / Redundancy: 3.7 % / R_merge(I) obs: 0.58 / Mean I/σ(I) obs: 1.9 / % possible all: 78.9

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Processing

Software

Name	Version	Classification
REFMAC	5.7.0032	refinement
XDS		data reduction
SCALA		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRIES 4BH2, 3ZTN

4bh2

3ztn

Resolution: 2.89→83.33 Å / Cor.coef. F_o:F_c: 0.893 / Cor.coef. F_o:F_c free: 0.861 / SU B: 43.841 / SU ML: 0.366 / Cross valid method: THROUGHOUT / ESU R Free: 0.434 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES WITH TLS ADDED.

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.27689	2901	5.1 %	RANDOM
R_work	0.24381	-	-	-
obs	0.24547	54427	91.43 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 60.583 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.23 Å²	-0.46 Å²	-0.36 Å²
2-	-	-0.12 Å²	0.31 Å²
3-	-	-	-0.18 Å²

Refinement step

Cycle: LAST / Resolution: 2.89→83.33 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14491	0	70	0	14561

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.004	0.019	14931
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.02	13756
X-RAY DIFFRACTION	r_angle_refined_deg	0.845	1.954	20291
X-RAY DIFFRACTION	r_angle_other_deg	0.652	3.003	31731
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	4.714	5	1858
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.69	24.863	656
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	13.97	15	2455
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	11.916	15	58
X-RAY DIFFRACTION	r_chiral_restr	0.051	0.2	2219
X-RAY DIFFRACTION	r_gen_planes_refined	0.002	0.021	17001
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	3381
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.191	1.583	7456
X-RAY DIFFRACTION	r_mcbond_other	0.191	1.583	7455
X-RAY DIFFRACTION	r_mcangle_it	0.363	2.372	9306
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	0.207	1.612	7475
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 2.89→2.965 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.362	174	-
R_work	0.357	3303	-
obs	-	-	74.55 %

Refinement TLS params.

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

ID	L11 (°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)
1	0.8209	0.8144	-0.0862	3.548	-2.6865	2.8052	0.1153	-0.2171	0.058	0.7632	-0.2308	-0.3185	-0.5293	0.1019	0.1154	0.3045	-0.0633	-0.0155	0.273	-0.1005	0.3798	-9.2103	-63.4213	-61.0243
2	2.6194	0.4188	-0.0475	9.0649	-3.5661	5.2482	0.0158	-0.0074	0.0267	0.0945	0.2314	1.2174	-0.0223	-0.7439	-0.2472	0.2694	-0.0229	-0.0878	0.3179	-0.1286	0.4713	-11.1687	-39.9471	-85.3186
3	8.8312	-3.0754	13.8591	2.9201	-2.0981	25.7807	-0.9723	0.9492	0.4556	0.6507	-0.8493	0.6436	-0.9839	0.8132	1.8216	1.1453	0.0258	0.115	0.7176	-0.1625	1.1805	-14.2001	-23.7481	-78.2518
4	4.6875	2.1496	0.54	7.9543	-2.3418	8.207	-0.0945	0.2199	0.3398	-0.122	-0.3989	0.3453	-0.8297	-0.4986	0.4934	0.412	0.2811	-0.0732	0.3339	-0.0965	0.676	-14.6827	-24.9866	-89.8438
5	1.964	-0.1786	-0.7767	4.7327	-0.0739	4.8781	0.233	0.4335	0.0531	-0.6088	0.0461	1.1134	-0.2828	-1.2465	-0.2791	0.4555	-0.0146	-0.158	0.4794	-0.0076	0.6914	-18.8098	-34.6036	-94.0394
6	0.5703	3.0576	-2.1285	22.5466	-16.1713	11.6393	0.1702	-0.4883	0.0055	-0.0009	0.369	0.5119	0.188	-0.4679	-0.5392	1.7319	-0.2849	-0.2561	2.0613	-0.054	1.5596	-31.8265	-30.3171	-80.5418
7	4.5649	-1.1583	0.1918	5.1403	-1.8145	4.235	-0.1137	0.1786	-0.1789	-0.2323	0.3392	0.6973	-0.1988	-0.4882	-0.2255	0.2617	-0.0372	-0.1299	0.1999	-0.0896	0.4722	-11.6542	-40.1658	-90.97
8	3.1729	3.409	-1.0121	10.6686	-3.8899	1.5604	0.1488	-0.2898	0.2495	0.6349	-0.2037	0.1035	-0.2336	0.111	0.0549	0.2971	-0.1074	-0.0243	0.2635	-0.1022	0.2147	-9.894	-66.3077	-62.1459
9	0.7639	-1.6315	0.5041	3.5398	-1.0895	0.3363	0.0787	0.1054	0.0397	-0.3307	-0.1199	-0.0696	0.0956	0.0503	0.0412	0.6379	-0.0303	0.0132	0.7482	-0.0459	0.6294	-17.3307	-100.8965	-48.4637
10	3.4556	-0.1468	1.367	3.315	0.5544	10.6754	0.0352	-0.0082	-0.1371	0.1307	-0.3416	-1.2365	0.1732	0.6868	0.3063	0.4883	-0.1362	-0.1668	0.4814	0.1706	0.8392	-0.9604	-99.8507	-44.0992
11	10.2658	2.0882	4.2829	11.8993	10.5384	19.4062	0.3479	-0.5555	-0.4737	0.3272	0.0699	-0.0625	2.6017	0.1799	-0.4177	0.6507	-0.0256	0.1207	0.2823	-0.0958	0.3936	-8.6582	-84.7378	-65.9079
12	6.9338	-1.1388	-0.4852	1.8193	-2.4107	16.1228	0.184	0.2637	1.0108	-0.4313	0.1215	0.2283	-0.7971	-0.4766	-0.3055	0.3464	-0.1513	-0.0299	0.349	-0.0216	0.3542	-22.7379	-69.2056	-76.0287
13	2.1402	-3.523	0.007	7.7087	-0.101	0.6453	0.4333	-0.2961	-0.3445	-1.2368	-0.0534	-0.8513	0.8292	0.1428	-0.3799	1.3011	0.0122	-0.2204	0.5472	0.2527	1.3344	-6.5363	-108.1825	-47.7945
14	2.8375	4.452	-1.694	9.1824	-1.293	1.8724	0.8999	-0.7897	0.1641	0.8427	-0.9885	0.445	-0.8988	0.5643	0.0886	0.8211	-0.1185	-0.1452	0.3656	-0.1213	0.0983	17.9037	-11.8414	-74.9138
15	3.3231	2.3381	0.6452	3.1533	0.7594	0.455	0.5956	-0.407	-0.4001	0.4503	-0.3963	-0.1808	0.2292	-0.0696	-0.1993	0.4557	-0.0663	-0.0844	0.2159	-0.0162	0.2641	16.3662	-17.9573	-80.0345
16	1.4018	-0.4406	-1.0813	1.0504	0.6329	0.9299	0.0437	0.4263	0.6899	-0.3581	0.504	-0.3027	-0.1225	-0.1242	-0.5477	0.6081	-0.0289	0.0453	0.7691	0.0014	0.5365	33.3573	24.8771	-101.3107
17	1.3619	1.102	0.4891	3.7192	-1.5604	1.628	0.2583	-0.202	0.1716	-0.0274	-0.1489	0.2932	0.1551	0.0088	-0.1094	0.2477	-0.0359	0.037	0.1564	-0.125	0.2545	28.5823	9.9752	-85.8877
18	6.9064	11.6018	-7.9195	21.9678	-12.9033	11.7204	0.885	-0.8468	0.4263	1.4652	-1.1653	0.1904	-1.153	0.5891	0.2803	0.236	-0.05	-0.0318	0.3062	-0.2249	0.45	30.2076	14.0266	-78.2452
19	1.8096	4.0513	-1.3962	9.1029	-3.1882	2.2445	-0.3387	0.2674	-0.1088	-0.7138	0.4968	-0.245	0.5438	-0.0496	-0.1581	0.338	0.0777	0.028	0.2806	-0.2133	0.4752	12.3618	-20.9869	-104.068
20	1.2064	2.9053	-0.1432	7.939	-0.1753	4.7458	0.0831	0.3507	0.1283	-0.0082	0.2735	0.2764	-0.3668	-0.187	-0.3566	0.3345	0.197	-0.0316	0.4325	0.0169	0.2591	6.1599	-14.99	-99.5443
21	4.2589	4.252	-3.1901	13.1087	-4.4779	5.5153	0.2586	0.6714	-0.114	0.2831	-0.2883	-0.2192	-0.5505	0.1539	0.0297	0.2317	0.08	-0.0919	0.3739	-0.111	0.1701	13.1066	-15.296	-98.1877
22	10.7008	3.0515	5.7645	2.5302	1.3034	6.704	0.0586	0.0329	0.0131	-0.1289	0.0299	-0.08	0.1302	0.1918	-0.0885	0.216	0.0933	0.0303	0.0513	-0.0037	0.1891	34.3073	7.738	-97.9064
23	8.822	2.8844	3.9817	2.1157	-0.5038	4.6132	-0.061	0.528	0.0867	-0.1079	-0.069	-0.0507	0.0105	0.5706	0.1299	0.3111	0.0949	0.0799	0.1384	-0.0596	0.2819	40.8674	7.5436	-98.2417
24	0.3121	0.72	-0.6749	4.7469	-3.4172	2.6271	0.0456	-0.0599	0.0691	0.2329	0.4493	0.6849	-0.0654	-0.3662	-0.4949	0.4521	-0.2959	-0.028	0.5481	0.125	0.3148	-20.9059	-15.7406	-53.4222
25	23.6866	2.692	-13.095	1.7873	-7.7304	35.7933	0.0449	-1.2301	-0.2158	0.0982	0.0214	0.2686	0.0386	0.2624	-0.0663	0.5859	-0.0063	0.0712	0.4629	0.0527	0.6049	-28.5414	-42.6361	-38.5267
26	1.3152	-2.3965	0.953	4.4257	-1.7206	0.7166	-0.2649	-0.0911	0.1499	0.2353	0.2801	-0.2367	-0.1977	0.0413	-0.0153	0.5437	-0.2513	0.0816	0.8564	0.0278	0.3688	-18.1266	-42.4284	-33.5128
27	1.5451	-0.7656	-2.7653	3.3974	1.5431	7.5837	-0.1989	-0.0335	-0.0358	0.0698	0.1719	-0.0834	0.0402	0.1466	0.027	0.2558	0.0678	0.055	0.5316	0.0096	0.3347	-17.6283	-53.491	-20.0835
28	6.4949	0.7322	1.519	0.7224	3.2415	15.7734	0.2153	-0.2102	0.0714	-0.1301	0.2514	-0.2063	-0.7223	0.6702	-0.4667	0.4586	0.2231	0.113	0.6322	-0.1227	0.7184	-4.2083	-52.6086	-20.5192
29	0.0065	0.1607	0.1943	5.9968	7.3885	9.2041	-0.0341	0.0324	0.0194	0.3343	0.3588	-0.0304	0.2867	0.2093	-0.3247	1.1745	-0.0129	0.1488	1.4169	0.1675	1.2691	-14.8803	-35.6237	-11.9259
30	5.1548	-0.04	1.8505	4.014	0.5269	9.1334	-0.7552	-0.2377	0.4435	-0.2288	0.7042	-0.1069	-0.5009	0.4595	0.051	0.2668	0.0616	0.1228	0.6558	-0.0054	0.2834	-13.1647	-51.9403	-29.5154
31	1.329	2.2585	-0.7467	7.2907	-4.7495	4.1885	0.1237	-0.2835	-0.0355	0.1902	0.1892	0.4347	0.0406	-0.3933	-0.3129	0.4251	-0.2544	0.0007	0.573	0.0911	0.2956	-19.3527	-20.7307	-52.0836
32	0.6537	0.5905	-1.5046	0.5387	-1.3861	3.6444	0.106	-0.0861	-0.1865	0.1399	-0.1012	-0.1131	-0.3033	0.3521	-0.0048	0.9086	0.0474	-0.1063	0.8066	-0.1053	1.2382	-5.8954	7.8515	-74.6483
33	5.4079	-2.9509	3.148	6.8845	-4.7605	7.6307	0.253	-0.3057	-0.2154	-0.5697	0.1489	0.4313	1	-0.6004	-0.4019	0.2039	-0.114	0.0569	0.2477	-0.0571	0.2035	-20.4804	4.3653	-83.0072
34	8.0139	-6.8628	4.2502	12.1734	-4.6072	9.5029	0.2082	0.0657	-0.0317	-0.6282	-0.3428	-0.8261	0.4967	0.686	0.1346	0.4869	-0.2685	0.0819	0.4229	0.0105	0.365	-4.1305	-22.3227	-59.3221
35	6.6126	6.555	-1.361	6.5476	-1.3982	0.331	-1.5238	0.6707	-1.1994	-1.9608	0.8557	-1.3325	0.541	-0.0711	0.6681	1.8625	0.1379	0.4323	1.1072	0.2024	1.2288	-1.106	-25.768	-39.5873
36	0.759	0.6086	0.2888	2.8084	-4.1632	9.179	0.0438	0.0559	-0.0528	-0.3512	-0.362	-0.2519	0.6244	0.3223	0.3183	0.1988	0.1026	0.0878	0.39	-0.0122	0.1509	-9.9243	3.6948	-81.788
37	6.3824	1.629	0.3186	2.1233	-0.2505	0.9509	-0.1739	0.2774	0.3699	-0.38	0.0251	0.4264	0.0372	0.1698	0.1489	0.3556	0.1426	0.022	0.4756	0.1216	0.4135	-48.4971	-63.4998	-30.1527
38	3.6104	0.3984	-1.7153	0.0485	-0.2383	6.1143	0.0997	-0.0095	-0.0291	0.0064	0.0451	-0.0281	0.4624	-0.4357	-0.1448	0.5348	0.0192	-0.0514	0.5371	-0.0916	0.5956	-70.8885	-101.5052	-12.2913
39	2.081	0.0497	3.4634	4.5899	-4.5825	11.588	-0.0878	-0.6714	-0.1753	0.7149	0.2466	0.6443	-0.5106	-0.9733	-0.1588	0.4538	0.2745	0.279	0.7989	0.2281	0.7658	-64.9717	-86.2335	-14.305
40	4.3189	0.4948	-0.3973	0.9963	-0.1272	0.1322	-0.3452	-0.9808	0.1009	0.5193	0.205	0.5107	-0.1851	0.0217	0.1403	0.773	0.2803	0.0541	0.7973	-0.0072	0.6757	-67.796	-84.6636	-15.142
41	6.0305	3.301	12.4229	1.8097	6.8118	25.6493	0.3051	0.0176	-0.0328	0.1733	-0.017	-0.0567	0.6235	-0.0261	-0.2881	0.5525	0.2021	0.1865	0.8217	0.1435	0.9084	-76.7279	-92.4815	-9.508
42	3.2093	6.5567	-3.9891	14.805	-8.2469	5.3485	-0.0939	-0.2246	-0.4805	-0.3195	-0.1464	-0.4021	0.1468	0.6116	0.2403	0.405	0.3712	0.0685	0.7702	-0.0009	0.6108	-30.1315	-80.9161	-30.437
43	4.9716	4.2372	-3.4933	6.7852	-1.4671	3.614	0.2424	-0.5276	-0.4763	0.4356	-0.1791	-0.2899	0.046	0.4978	-0.0633	0.3476	0.2634	-0.0232	0.5037	0.1559	0.5396	-33.4834	-77.4581	-23.2916
44	16.755	0.7862	7.8824	1.3097	-0.4779	4.2846	0.1904	-0.7094	0.3011	-0.2531	-0.103	0.3636	0.3326	-0.2363	-0.0873	0.4909	0.2159	-0.002	0.5481	0.2116	0.6777	-61.867	-98.1242	-21.5889
45	6.4935	2.0012	4.2556	4.0629	-1.014	4.585	-0.077	0.1005	-0.1339	-0.6587	0.4276	0.6539	0.4598	0.1552	-0.3506	0.4698	0.1956	0.0155	0.6257	0.2026	0.6838	-65.2516	-97.4128	-26.3026
46	24.7265	1.5356	0.5904	0.1044	0.0631	1.1124	0.1102	0.8224	-0.0456	0.0247	0.108	0.0609	0.6767	0.1024	-0.2181	0.7533	0.1787	-0.1338	0.6528	0.1377	0.8448	-62.8148	-107.0024	-22.1149

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	-1 - 87
2	X-RAY DIFFRACTION	2	A	88 - 126
3	X-RAY DIFFRACTION	3	A	127 - 138
4	X-RAY DIFFRACTION	4	A	139 - 162
5	X-RAY DIFFRACTION	5	A	163 - 212
6	X-RAY DIFFRACTION	6	A	213 - 222
7	X-RAY DIFFRACTION	7	A	223 - 260
8	X-RAY DIFFRACTION	8	A	261 - 321
9	X-RAY DIFFRACTION	9	B	1 - 11
10	X-RAY DIFFRACTION	10	B	12 - 46
11	X-RAY DIFFRACTION	11	B	47 - 62
12	X-RAY DIFFRACTION	12	B	63 - 97
13	X-RAY DIFFRACTION	13	B	98 - 163
14	X-RAY DIFFRACTION	14	C	1 - 16
15	X-RAY DIFFRACTION	15	C	17 - 140
16	X-RAY DIFFRACTION	16	C	141 - 147
17	X-RAY DIFFRACTION	17	C	148 - 212
18	X-RAY DIFFRACTION	18	C	213 - 226
19	X-RAY DIFFRACTION	19	D	1 - 36
20	X-RAY DIFFRACTION	20	D	37 - 81
21	X-RAY DIFFRACTION	21	D	82 - 110
22	X-RAY DIFFRACTION	22	D	111 - 152
23	X-RAY DIFFRACTION	23	D	153 - 218
24	X-RAY DIFFRACTION	24	E	1 - 67
25	X-RAY DIFFRACTION	25	E	68 - 77
26	X-RAY DIFFRACTION	26	E	78 - 121
27	X-RAY DIFFRACTION	27	E	122 - 191
28	X-RAY DIFFRACTION	28	E	192 - 215
29	X-RAY DIFFRACTION	29	E	216 - 221
30	X-RAY DIFFRACTION	30	E	222 - 257
31	X-RAY DIFFRACTION	31	E	258 - 321
32	X-RAY DIFFRACTION	32	F	1 - 10
33	X-RAY DIFFRACTION	33	F	11 - 46
34	X-RAY DIFFRACTION	34	F	47 - 77
35	X-RAY DIFFRACTION	35	F	78 - 86
36	X-RAY DIFFRACTION	36	F	87 - 163
37	X-RAY DIFFRACTION	37	G	1 - 134
38	X-RAY DIFFRACTION	38	G	135 - 143
39	X-RAY DIFFRACTION	39	G	144 - 178
40	X-RAY DIFFRACTION	40	G	179 - 220
41	X-RAY DIFFRACTION	41	G	221 - 226
42	X-RAY DIFFRACTION	42	H	1 - 36
43	X-RAY DIFFRACTION	43	H	37 - 111
44	X-RAY DIFFRACTION	44	H	112 - 154
45	X-RAY DIFFRACTION	45	H	155 - 198
46	X-RAY DIFFRACTION	46	H	199 - 218

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