PDB-5eel: Grb7 SH2 with bicyclic peptide inhibitor

ID or keywords:

Entry

Database: PDB / ID: 5eel

Title

Grb7 SH2 with bicyclic peptide inhibitor

Components

Bicyclic Peptide Inhibitor
Growth factor receptor-bound protein 7

Keywords

Signaling Protein/Peptide / SH2 / inhibitor / bicyclic / Signaling Protein-Peptide complex

Function / homology

Function and homology information

GRB7 events in ERBB2 signaling / RND1 GTPase cycle / RET signaling / Tie2 Signaling / stress granule assembly / phosphatidylinositol binding / Downstream signal transduction / cell projection / Signaling by SCF-KIT / epidermal growth factor receptor signaling pathway ...
Similarity search - Function

Biological species

Homo sapiens (human)
synthetic construct (others)

Method

X-RAY DIFFRACTION /

SYNCHROTRON / Resolution: 2.47 Å

Authors

Watson, G.M. / Gunzburg, M.J. / Wilce, M.C.J. / Wilce, J.A.

Citation

Journal: Sci Rep / Year: 2016
Title: Unexpected involvement of staple leads to redesign of selective bicyclic peptide inhibitor of Grb7.
Authors: Gunzburg, M.J. / Kulkarni, K. / Watson, G.M. / Ambaye, N.D. / Del Borgo, M.P. / Brandt, R. / Pero, S.C. / Perlmutter, P. / Wilce, M.C. / Wilce, J.A.

History

Deposition	Oct 23, 2015	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jun 15, 2016	Provider: repository / Type: Initial release
Revision 2.0	Dec 26, 2018	Group: Data collection / Derived calculations / Polymer sequence Category: chem_comp / diffrn_source ...chem_comp / diffrn_source / entity_poly / pdbx_struct_oper_list Item: _chem_comp.mon_nstd_flag / _diffrn_source.pdbx_synchrotron_site ..._chem_comp.mon_nstd_flag / _diffrn_source.pdbx_synchrotron_site / _entity_poly.pdbx_seq_one_letter_code_can / _pdbx_struct_oper_list.symmetry_operation
Revision 2.1	Apr 2, 2025	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_conn.ptnr2_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5eel.cif.gz	293.1 KB	Display	PDBx/mmCIF format
PDB format	pdb5eel.ent.gz	241.2 KB	Display	PDB format
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Validation report

Summary document	5eel_validation.pdf.gz	529.8 KB	Display	wwPDB validaton report
Full document	5eel_full_validation.pdf.gz	537.1 KB	Display
Data in XML	5eel_validation.xml.gz	30.7 KB	Display
Data in CIF	5eel_validation.cif.gz	39 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ee/5eel ftp://data.pdbj.org/pub/pdb/validation_reports/ee/5eel	HTTPS FTP

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Related structure data

Related structure data	5d0jC 5eeqC C: citing same article (ref.)
Similar structure data	5eeq-1 1mn8-3 5amj-1 6r12-3 1mn8-1 5gjh-1 1fbz-2 2zpm-d 3zg4-d 1rdu-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) 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

Related structure data

5d0jC

5eeqC

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#126 - Jun 2010 Epidermal Growth Factor similarity (1) #148 - Apr 2012 Ras Protein similarity (4) #254 - Feb 2021 Cellulose Synthase similarity (1) #35 - Nov 2002 Ferritin and Transferrin similarity (1) #43 - Jul 2003 Src Tyrosine Kinase similarity (2) #60 - Dec 2004 Ubiquitin similarity (2) #195 - Mar 2016 RAF Protein Kinases similarity (2) #122 - Feb 2010 Enhanceosome similarity (1) #267 - Mar 2022 Vascular Endothelial Growth Factor (VegF similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#126 - Jun 2010
Epidermal Growth Factor
similarity (1)
#148 - Apr 2012
Ras Protein
similarity (4)
#254 - Feb 2021
Cellulose Synthase
similarity (1)
#35 - Nov 2002
Ferritin and Transferrin
similarity (1)
#43 - Jul 2003
Src Tyrosine Kinase
similarity (2)
#60 - Dec 2004
Ubiquitin
similarity (2)
#195 - Mar 2016
RAF Protein Kinases
similarity (2)
#122 - Feb 2010
Enhanceosome
similarity (1)
#267 - Mar 2022
Vascular Endothelial Growth Factor (VegF
similarity (1)

Deposited unit

A: Growth factor receptor-bound protein 7

B: Growth factor receptor-bound protein 7

C: Growth factor receptor-bound protein 7

D: Growth factor receptor-bound protein 7

E: Growth factor receptor-bound protein 7

F: Growth factor receptor-bound protein 7

L: Bicyclic Peptide Inhibitor

M: Bicyclic Peptide Inhibitor

N: Bicyclic Peptide Inhibitor

P: Bicyclic Peptide Inhibitor

Q: Bicyclic Peptide Inhibitor

R: Bicyclic Peptide Inhibitor

hetero molecules

89.9 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Growth factor receptor-bound protein 7

M: Bicyclic Peptide Inhibitor

hetero molecules

defined by author&software
15 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: Growth factor receptor-bound protein 7

N: Bicyclic Peptide Inhibitor

hetero molecules

defined by author&software
14.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: Growth factor receptor-bound protein 7

P: Bicyclic Peptide Inhibitor

hetero molecules

defined by author&software
15 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: Growth factor receptor-bound protein 7

Q: Bicyclic Peptide Inhibitor

hetero molecules

defined by author&software
15 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

5

E: Growth factor receptor-bound protein 7

R: Bicyclic Peptide Inhibitor

hetero molecules

defined by author&software
15 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

6

F: Growth factor receptor-bound protein 7

L: Bicyclic Peptide Inhibitor

hetero molecules

defined by author&software
15 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	95.228, 95.228, 241.566
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	92
Space group name H-M	P4₁2₁2

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Protein / Protein/peptide , 2 types, 12 molecules ABCDEFLMNPQR

#1: Protein	Growth factor receptor-bound protein 7 / B47 / Epidermal growth factor receptor GRB-7 / GRB7 adapter protein Mass: 13690.711 Da / Num. of mol.: 6 / Fragment: UNP rersidues 415-532 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: GRB7 / Production host: Escherichia coli (E. coli) / References: UniProt: Q14451
#2: Protein/peptide	Bicyclic Peptide Inhibitor Mass: 1134.174 Da / Num. of mol.: 6 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

#1: Protein

Growth factor receptor-bound protein 7 / B47 / Epidermal growth factor receptor GRB-7 / GRB7 adapter protein

Mass: 13690.711 Da / Num. of mol.: 6 / Fragment: UNP rersidues 415-532
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Homo sapiens (human) / Gene: GRB7 / Production host:

Escherichia coli (E. coli) / References: UniProt: Q14451

#2: Protein/peptide

Bicyclic Peptide Inhibitor

Mass: 1134.174 Da / Num. of mol.: 6 / Source method: obtained synthetically / Source: (synth.) synthetic construct (others)

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Non-polymers , 4 types, 92 molecules

#3: Chemical	ChemComp-MLA / MALONIC ACID / DICARBOXYLIC ACID C3 / PROPANEDIOLIC ACID / METHANEDICARBOXYLIC ACID Mass: 104.061 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃H₄O₄
#4: Chemical	ChemComp-FMT / FORMIC ACID Mass: 46.025 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: CH₂O₂
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Na
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 75 / Source method: isolated from a natural source / Formula: H₂O

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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: 3.34 Å³/Da / Density % sol: 63.17 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, hanging drop / Details: 5% v/v Tacsimate pH 5.0, 8% w/v PEG 3350

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: Australian Synchrotron / Beamline: MX2 / Wavelength: 0.9537 Å
Detector	Type: ADSC QUANTUM 315r / Detector: CCD / Date: Aug 9, 2012
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9537 Å / Relative weight: 1
Reflection	Resolution: 2.47→46.72 Å / Num. obs: 40842 / % possible obs: 99.97 % / Redundancy: 12.9 % / Net I/σ(I): 16.84

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Processing

Software

Name	Version	Classification
PHENIX		refinement
PDB_EXTRACT	3.15	data extraction
xia2		data reduction
xia2		data scaling
MOLREP		phasing

Refinement

Resolution: 2.47→46.72 Å / SU ML: 0.29 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.56 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.232	2048	5.02 %
R_work	0.185	-	-
obs	0.188	40819	99.9 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 46.14 Å²

Refinement step

Cycle: LAST / Resolution: 2.47→46.72 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	5438	0	59	75	5572

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	5622
X-RAY DIFFRACTION	f_angle_d	1.015	7515
X-RAY DIFFRACTION	f_dihedral_angle_d	15.532	2028
X-RAY DIFFRACTION	f_chiral_restr	0.037	805
X-RAY DIFFRACTION	f_plane_restr	0.004	981

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.47-2.5275	0.3029	127	0.2444	2531	X-RAY DIFFRACTION	100
2.5275-2.5907	0.3108	156	0.2392	2528	X-RAY DIFFRACTION	100
2.5907-2.6607	0.2627	128	0.2275	2542	X-RAY DIFFRACTION	100
2.6607-2.739	0.2672	153	0.2179	2517	X-RAY DIFFRACTION	100
2.739-2.8274	0.2754	137	0.2158	2521	X-RAY DIFFRACTION	100
2.8274-2.9284	0.2303	116	0.2215	2585	X-RAY DIFFRACTION	100
2.9284-3.0457	0.3228	139	0.2247	2541	X-RAY DIFFRACTION	100
3.0457-3.1842	0.262	121	0.2155	2572	X-RAY DIFFRACTION	100
3.1842-3.3521	0.2083	147	0.1962	2549	X-RAY DIFFRACTION	100
3.3521-3.562	0.2592	128	0.1978	2581	X-RAY DIFFRACTION	100
3.562-3.8369	0.2201	131	0.1785	2593	X-RAY DIFFRACTION	100
3.8369-4.2228	0.2413	144	0.1594	2590	X-RAY DIFFRACTION	100
4.2228-4.8333	0.1958	135	0.1347	2638	X-RAY DIFFRACTION	100
4.8333-6.0874	0.1819	156	0.1568	2642	X-RAY DIFFRACTION	100
6.0874-46.7238	0.1939	130	0.1758	2841	X-RAY DIFFRACTION	100

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	7.9437	5.0098	-3.7203	7.2411	0.2371	3.398	-0.1199	0.144	0.1082	-0.6173	0.5361	-1.3992	-0.483	1.0585	-0.4607	0.3991	-0.0135	0.0498	0.5581	-0.1114	0.6641	9.6952	51.734	99.4442
2	0.9744	1.971	-0.0765	4.9433	-1.2019	1.4645	0.7906	0.1354	0.722	-0.6548	-0.2894	-1.4386	-1.2245	0.1441	-0.4759	0.8433	0.0118	0.381	0.324	-0.0535	0.7444	0.7013	61.4809	97.1988
3	8.2714	5.7999	-4.0848	9.3518	-6.3865	4.4092	0.6536	-0.7368	0.3925	0.2212	-0.4893	-0.9809	-0.2354	0.4195	-0.199	0.5581	0.053	0.0937	0.3015	-0.0837	0.462	2.5057	48.3923	104.5294
4	4.1312	-0.417	0.8506	0.8835	-1.3991	5.1675	0.4142	-0.0162	0.2112	-0.7013	-0.3112	-0.3796	-0.3738	-0.0872	-0.0553	0.5639	0.122	0.1203	0.2527	-0.0226	0.329	-2.968	48.8021	97.6304
5	2.6896	-1.7919	1.3496	8.8928	3.428	8.3239	0.6202	0.1026	-0.4114	0.0022	-0.3647	-0.2056	0.6383	0.1692	-0.2432	0.4542	0.0721	0.0807	0.2643	-0.0602	0.4059	-0.1455	35.552	96.8252
6	6.5738	3.0657	4.2929	1.4715	2.109	3.0364	0.7556	0.7623	-0.4049	-0.5333	-0.2653	-0.2928	-0.0264	0.2344	-0.578	0.5479	0.193	0.1442	0.424	-0.0925	0.4262	4.1917	43.6971	89.0229
7	6.6513	2.9552	-1.7284	6.7625	3.5567	6.1544	0.6318	0.695	0.1213	-1.362	-0.2713	-0.7732	-1.3212	-0.1344	-0.469	0.8616	0.1867	0.2251	0.3724	-0.1006	0.4949	-0.3853	51.6458	88.4684
8	6.5482	-3.7791	4.6259	2.9548	-1.1532	6.4653	0.0227	-0.1806	0.2159	0.2596	-0.155	0.1807	-0.2258	-0.7738	0.139	0.2767	-0.0831	0.0485	0.6391	0.0051	0.3667	62.7744	71.5668	103.6445
9	4.6946	-0.1593	-0.8968	5.4516	5.505	5.7145	-0.0997	0.1562	0.6685	-0.519	0.0724	-0.2241	-0.1652	0.0851	-0.0236	0.2837	0.018	-0.0344	0.4618	0.0613	0.3423	61.8737	61.6206	98.7576
10	0.8886	-1.3196	1.1001	5.7095	-2.9977	8.069	0.1104	0.106	-0.3545	-0.3773	-0.09	-0.7109	0.6546	0.2584	-0.0181	0.2854	0.1117	0.002	0.3934	-0.0005	0.3937	58.7436	52.2756	97.1404
11	4.7337	-4.6878	-3.9584	7.0083	6.2242	7.1455	0.7059	1.5029	0.2636	-1.3761	0.608	-0.0382	-1.2816	1.2438	-0.9313	0.5267	0.0263	0.025	0.4769	0.0595	0.3531	53.5096	67.0729	89.3827
12	3.3385	2.4683	-0.0864	3.0345	0.4796	5.9857	-0.0544	-0.2555	-0.2117	0.0876	0.0935	-0.4447	-0.0017	0.1295	-0.0384	0.214	0.0531	-0.0387	0.227	-0.0196	0.1812	49.6002	58.9567	97.6309
13	4.8573	1.8551	-0.4027	5.3264	-1.8723	3.1007	0.1057	0.2895	0.7959	0.2285	0.187	0.74	-1.0073	-0.5249	-0.1414	0.321	0.0558	-0.0503	0.3337	-0.0242	0.34	45.3093	70.7247	102.5401
14	8.1702	7.7203	-7.2796	7.2988	-6.9791	9.0658	0.3228	0.0417	-0.2341	0.5627	-0.0885	0.0933	-0.0951	0.245	-0.2785	0.2213	0.1284	-0.0392	0.3241	-0.0354	0.3087	51.343	62.7134	109.2111
15	4.6831	-3.0474	-2.4073	8.9951	0.7368	5.7866	-0.637	0.1834	-0.1423	0.2063	0.194	-0.0726	0.728	0.8988	0.3807	0.2917	0.0919	-0.0403	0.37	0.0125	0.2456	52.1756	54.6867	105.768
16	6.9794	-6.9364	-0.6192	9.4186	1.9696	2.758	-0.0254	-0.5887	0.638	-0.307	0.1037	-1.0663	-0.9374	0.1872	-0.0753	0.4556	-0.0744	0.156	0.3821	-0.0944	0.4673	14.2049	26.9315	76.0463
17	1.2881	-0.4235	0.0146	2.5473	-0.092	0.0861	-0.1462	0.284	-0.2617	0.0111	-0.6946	0.7698	0.0723	-1.3161	-0.4609	0.366	0.2142	0.4128	0.4657	-0.8114	0.281	8.2164	15.293	72.6669
18	4.322	-1.1249	-1.4883	7.0523	-2.6549	8.9374	-0.0197	0.4085	-0.1431	-0.4747	-0.5193	0.0415	0.3532	-0.6342	0.3753	0.4715	0.0689	0.0483	0.5709	-0.2795	0.4518	6.6134	23.7293	74.4722
19	3.436	0.7374	-1.0901	1.9547	2.2544	6.5016	-0.222	0.2186	-0.4692	-0.2065	-0.4878	0.0248	-0.4644	-1.1048	0.595	0.4484	0.1209	0.0102	0.6899	-0.3018	0.5498	1.1004	25.786	75.6341
20	5.1422	-0.8197	-1.3534	8.0279	5.8408	7.6616	0.0345	0.3317	0.0348	-0.8802	-0.2157	0.1006	-1.3133	-0.9494	-0.1461	0.9074	0.5082	-0.0452	0.7175	-0.2321	0.4729	1.2666	40.2718	76.5385
21	2.4413	-2.0419	-1.0787	4.4732	0.7303	4.6952	-0.2594	0.2078	-0.2778	0.4245	-0.1531	0.2833	0.1454	-0.397	0.3661	0.3715	0.0243	0.0527	0.5738	-0.2692	0.5059	5.686	27.4355	84.1209
22	4.612	0.771	-3.9268	4.623	-2.3279	7.77	-0.265	0.0338	-0.666	0.0155	-0.0281	-0.8192	0.4425	0.0244	0.2437	0.3204	-0.0737	-0.0242	0.2598	-0.0176	0.6049	52.3586	11.2947	57.3586
23	3.2095	4.2052	-1.5301	7.9727	-4.9982	8.2174	0.1153	-1.1093	-0.1953	1.2693	-0.263	-1.2281	-0.0549	0.2105	0.2019	0.5195	-0.2183	-0.0785	0.5892	-0.0092	0.4056	49.0558	15.5356	68.5437
24	6.8507	1.6328	-1.5632	9.3251	0.1732	9.5321	-0.2384	0.8132	-0.9532	-1.0436	-0.1266	-0.3155	0.3063	-0.2226	0.3909	0.3727	-0.1412	-0.0534	0.4013	-0.0445	0.488	53.5909	17.4554	49.6461
25	3.5576	-3.947	-3.1887	8.4844	6.7538	7.9336	-0.1006	-0.4078	0.1368	0.4478	-0.3286	0.1969	0.6109	-0.2796	0.3638	0.2248	-0.1372	-0.0291	0.3383	0.0073	0.4712	48.8508	20.3317	61.1648
26	1.9652	-1.3464	1.132	5.1928	0.4125	0.9653	-0.0042	-0.2574	0.0023	-0.5117	-0.3159	-0.1623	-0.7023	0.6915	0.0874	0.4912	-0.2512	-0.1429	0.3851	0.0485	0.378	52.3307	24.7882	52.3601
27	9.7941	1.2406	5.7134	9.6006	-5.5432	7.495	0.6573	1.0094	0.9296	-1.8737	0.0662	-0.5101	-0.0235	1.2601	-0.6899	0.6334	-0.2056	0.2233	0.5285	-0.0624	0.6034	63.6641	29.2605	46.4506
28	8.3601	-3.7971	0.3762	3.1505	2.5852	6.183	0.2929	0.1601	-0.0157	-0.4856	-0.1029	0.3961	-0.132	0.0803	-0.1381	0.4653	-0.1532	-0.059	0.3202	0.1097	0.4677	59.2027	31.2945	52.2864
29	2.5521	-0.6043	0.8912	6.4444	5.725	5.8363	0.0218	0.1713	-0.0678	0.3318	-0.0285	-0.6572	0.1086	-0.0886	-0.0852	0.3096	-0.1388	-0.0148	0.3004	0.0508	0.4732	61.8586	25.4463	61.0127
30	6.8977	1.3674	2.1648	7.9718	-0.4741	4.6202	0.4707	-0.808	-0.1499	0.6681	-0.3017	0.4183	0.0621	0.0201	-0.2266	0.3996	-0.2255	-0.0693	0.4051	0.0795	0.5446	54.2616	22.9582	65.0754
31	1.2251	2.2051	0.7203	4.0289	1.6316	5.1595	0.2602	-0.1528	-0.3718	-0.0521	-0.0759	-0.33	0.7347	0.6905	-0.0848	0.4674	0.1746	-0.1322	0.2577	-0.0277	0.3654	39.8215	60.2553	77.82
32	6.3169	0.8638	5.1974	3.1672	0.4527	4.8049	-0.2069	-0.7298	0.6166	0.3811	0.2985	-0.1646	-0.9715	-0.532	0.0197	0.5488	0.2169	-0.1345	0.4039	-0.0973	0.2626	39.7007	69.476	85.9079
33	6.9954	5.304	2.0138	7.5412	3.0569	6.6863	-0.1421	-0.0821	0.1502	0.8348	-0.1004	-0.5561	-0.9016	0.1735	0.2653	0.3654	0.0749	-0.1609	0.2969	-0.0512	0.3201	39.2068	69.9874	77.7432
34	4.7464	0.5884	4.2376	2.4341	1.8955	4.5835	-0.4976	-0.4717	-1.1142	0.3831	0.5723	0.2549	0.155	-1.2362	-0.2727	0.5233	-0.1173	0.1123	0.4594	0.0529	0.5421	25.9084	58.1409	82.3648
35	1.7101	-0.8937	0.0198	0.4724	0.179	3.5575	-0.1275	-0.1304	0.6141	0.4544	-0.6831	0.1538	-0.5038	-0.351	0.5501	0.5662	0.0539	-0.2547	0.2987	-0.0746	0.3932	34.0679	72.1914	77.3543
36	8.8615	-0.0908	0.6142	8.0522	-0.7673	8.6553	0.1644	0.2653	-0.6797	-0.0231	-0.0442	0.4957	0.6623	-1.0264	-0.051	0.2317	-0.0126	-0.049	0.3515	-0.0355	0.2623	24.6834	62.0613	70.3632
37	4.7468	-1.0459	0.8885	6.2774	-5.5933	7.9762	-0.1739	0.3553	0.3009	-0.2776	0.1257	0.3225	-0.2159	0.2363	0.0743	0.2713	0.0626	-0.1402	0.3501	-0.0719	0.2614	32.9218	67.5966	65.6543
38	7.5512	-4.9622	4.2248	4.1323	-5.0252	8.3417	-0.5992	0.0275	0.149	0.2812	-0.1108	-0.1435	-0.3388	0.6782	0.5857	0.3703	0.0332	-0.152	0.4926	-0.0945	0.3763	40.932	69.1402	73.2212
39	8.3589	-3.2374	-1.8813	1.5915	0.3616	8.6435	0.1406	-0.1962	-0.0368	0.1987	-0.0543	-0.2128	0.0594	0.0856	-0.103	0.345	-0.0696	-0.0803	0.1637	0.0241	0.2593	32.9907	3.566	68.4461
40	4.0431	2.218	-4.5861	6.9324	-1.4755	6.2079	0.1629	-0.3952	-0.4726	0.4654	-0.647	-0.0084	-0.2272	0.0336	0.3632	0.2417	-0.0394	-0.0417	0.2542	-0.0399	0.2657	26.7797	6.2555	67.8203
41	7.9501	2.8299	-4.1594	1.3356	-2.8658	7.4092	0.0994	-0.14	0.6423	0.0037	-0.2132	-0.0107	-0.2785	-0.2197	0.0985	0.2712	-0.0598	-0.0131	0.1759	-0.029	0.4263	27.7732	11.6371	63.577
42	2.2748	4.2904	-3.1463	8.6636	-5.34	4.9712	0.0154	-0.5725	-0.0055	-1.0056	-0.0104	1.917	0.7267	-1.3926	0.083	0.3935	-0.1954	-0.0203	0.4516	-0.0305	0.6242	7.4338	1.2932	64.5114
43	6.7242	1.3363	-0.6772	3.1961	0.7145	6.6906	0.1076	0.1436	-0.1508	0.0714	-0.1789	0.5166	0.2181	-0.426	0.0925	0.2424	-0.0486	-0.0041	0.163	-0.0374	0.2866	18.0145	2.9002	57.3494
44	8.6005	-5.4119	5.4568	5.9345	-1.1417	7.0779	-0.1159	0.3036	0.0145	0.1665	0.0179	-0.2488	-0.1114	0.431	0.1239	0.205	-0.0528	-0.0071	0.2056	0.0132	0.2798	29.639	6.2751	57.125
45	8.1067	7.2372	1.0642	9.1216	4.6746	6.9268	0.5225	-0.0077	0.1341	0.4433	-0.3972	-0.5054	-0.3254	-0.3854	-0.355	0.311	0.0355	0.1007	0.2096	-0.0382	0.4379	18.6242	15.4728	66.8857
46	7.0638	-1.2115	0.8265	5.4266	-6.0644	7.9233	0.7352	0.3548	-0.064	-1.0134	-0.1558	-0.0064	-0.0952	0.0174	-0.5663	0.4398	0.1115	0.0474	0.2741	-0.0672	0.4394	-9.6437	46.7477	101.9461
47	4.1656	2.0851	-3.6029	7.7335	-0.5013	3.3684	-0.0326	0.2939	-0.392	-0.1117	-0.078	-0.0644	-0.2579	-0.7067	0.0953	0.2542	0.0131	-0.0569	0.3475	-0.0129	0.2846	43.742	59.6961	91.6565
48	8.0868	-4.8093	0.4884	8.376	-2.4742	3.0753	0.4409	0.2318	-0.6049	-0.4001	-0.3092	1.2472	-0.5682	-0.8343	-0.0812	0.5921	0.3708	-0.0933	1.2841	-0.5019	0.9981	-5.1813	27.6152	69.7135
49	7.2825	2.9094	-6.7368	7.6446	-1.2515	6.5534	-0.088	0.6707	0.389	-1.3027	0.4982	0.6549	-0.1178	-0.3607	-0.4249	0.4443	-0.3479	-0.1905	0.4143	0.2026	0.8308	45.6704	26.88	50.7391
50	7.0342	7.3648	1.5003	9.4509	-2.1828	8.5494	-0.2999	-1.595	1.2264	0.6264	0.2047	0.7521	0.294	-0.663	-0.003	0.3729	0.1952	-0.0584	0.6768	-0.0836	0.3176	22.2086	69.4361	79.1242

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	CHAIN 'A' AND (RESID 426 THROUGH 437 )
2	X-RAY DIFFRACTION	2	CHAIN 'A' AND (RESID 438 THROUGH 454 )
3	X-RAY DIFFRACTION	3	CHAIN 'A' AND (RESID 455 THROUGH 466 )
4	X-RAY DIFFRACTION	4	CHAIN 'A' AND (RESID 467 THROUGH 487 )
5	X-RAY DIFFRACTION	5	CHAIN 'A' AND (RESID 488 THROUGH 504 )
6	X-RAY DIFFRACTION	6	CHAIN 'A' AND (RESID 505 THROUGH 514 )
7	X-RAY DIFFRACTION	7	CHAIN 'A' AND (RESID 515 THROUGH 529 )
8	X-RAY DIFFRACTION	8	CHAIN 'B' AND (RESID 421 THROUGH 428 )
9	X-RAY DIFFRACTION	9	CHAIN 'B' AND (RESID 429 THROUGH 437 )
10	X-RAY DIFFRACTION	10	CHAIN 'B' AND (RESID 438 THROUGH 459 )
11	X-RAY DIFFRACTION	11	CHAIN 'B' AND (RESID 460 THROUGH 466 )
12	X-RAY DIFFRACTION	12	CHAIN 'B' AND (RESID 467 THROUGH 487 )
13	X-RAY DIFFRACTION	13	CHAIN 'B' AND (RESID 488 THROUGH 504 )
14	X-RAY DIFFRACTION	14	CHAIN 'B' AND (RESID 505 THROUGH 514 )
15	X-RAY DIFFRACTION	15	CHAIN 'B' AND (RESID 515 THROUGH 529 )
16	X-RAY DIFFRACTION	16	CHAIN 'C' AND (RESID 427 THROUGH 437 )
17	X-RAY DIFFRACTION	17	CHAIN 'C' AND (RESID 438 THROUGH 447 )
18	X-RAY DIFFRACTION	18	CHAIN 'C' AND (RESID 448 THROUGH 466 )
19	X-RAY DIFFRACTION	19	CHAIN 'C' AND (RESID 467 THROUGH 487 )
20	X-RAY DIFFRACTION	20	CHAIN 'C' AND (RESID 488 THROUGH 504 )
21	X-RAY DIFFRACTION	21	CHAIN 'C' AND (RESID 505 THROUGH 532 )
22	X-RAY DIFFRACTION	22	CHAIN 'D' AND (RESID 428 THROUGH 447 )
23	X-RAY DIFFRACTION	23	CHAIN 'D' AND (RESID 448 THROUGH 454 )
24	X-RAY DIFFRACTION	24	CHAIN 'D' AND (RESID 455 THROUGH 466 )
25	X-RAY DIFFRACTION	25	CHAIN 'D' AND (RESID 467 THROUGH 475 )
26	X-RAY DIFFRACTION	26	CHAIN 'D' AND (RESID 476 THROUGH 487 )
27	X-RAY DIFFRACTION	27	CHAIN 'D' AND (RESID 488 THROUGH 494 )
28	X-RAY DIFFRACTION	28	CHAIN 'D' AND (RESID 495 THROUGH 504 )
29	X-RAY DIFFRACTION	29	CHAIN 'D' AND (RESID 505 THROUGH 514 )
30	X-RAY DIFFRACTION	30	CHAIN 'D' AND (RESID 515 THROUGH 529 )
31	X-RAY DIFFRACTION	31	CHAIN 'E' AND (RESID 429 THROUGH 437 )
32	X-RAY DIFFRACTION	32	CHAIN 'E' AND (RESID 438 THROUGH 447 )
33	X-RAY DIFFRACTION	33	CHAIN 'E' AND (RESID 448 THROUGH 459 )
34	X-RAY DIFFRACTION	34	CHAIN 'E' AND (RESID 460 THROUGH 466 )
35	X-RAY DIFFRACTION	35	CHAIN 'E' AND (RESID 467 THROUGH 475 )
36	X-RAY DIFFRACTION	36	CHAIN 'E' AND (RESID 476 THROUGH 504 )
37	X-RAY DIFFRACTION	37	CHAIN 'E' AND (RESID 505 THROUGH 519 )
38	X-RAY DIFFRACTION	38	CHAIN 'E' AND (RESID 520 THROUGH 530 )
39	X-RAY DIFFRACTION	39	CHAIN 'F' AND (RESID 427 THROUGH 448 )
40	X-RAY DIFFRACTION	40	CHAIN 'F' AND (RESID 449 THROUGH 466 )
41	X-RAY DIFFRACTION	41	CHAIN 'F' AND (RESID 467 THROUGH 482 )
42	X-RAY DIFFRACTION	42	CHAIN 'F' AND (RESID 483 THROUGH 492 )
43	X-RAY DIFFRACTION	43	CHAIN 'F' AND (RESID 493 THROUGH 514 )
44	X-RAY DIFFRACTION	44	CHAIN 'F' AND (RESID 515 THROUGH 530 )
45	X-RAY DIFFRACTION	45	CHAIN 'L' AND (RESID 1 THROUGH 8 )
46	X-RAY DIFFRACTION	46	CHAIN 'M' AND (RESID 1 THROUGH 8 )
47	X-RAY DIFFRACTION	47	CHAIN 'N' AND (RESID 1 THROUGH 8 )
48	X-RAY DIFFRACTION	48	CHAIN 'P' AND (RESID 1 THROUGH 8 )
49	X-RAY DIFFRACTION	49	CHAIN 'Q' AND (RESID 1 THROUGH 8 )
50	X-RAY DIFFRACTION	50	CHAIN 'R' AND (RESID 1 THROUGH 8 )

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