PDB-4k07: Crystal structure of the amyloid-forming immunoglobulin AL-103 ci...

ID or keywords:

Entry

Database: PDB / ID: 4k07

Title

Crystal structure of the amyloid-forming immunoglobulin AL-103 cis-proline 95 mutant

Components

Amyloidogenic immunoglobulin light chain protein AL-103

Keywords

IMMUNE SYSTEM / immunoglobulin variable domain / amyloid protein / patient-derived sequence

Function / homology

Function and homology information

CD22 mediated BCR regulation / Fc epsilon receptor (FCERI) signaling / Classical antibody-mediated complement activation / FCGR activation / Role of LAT2/NTAL/LAB on calcium mobilization / Role of phospholipids in phagocytosis / immunoglobulin complex / Scavenging of heme from plasma / antigen binding / FCERI mediated Ca+2 mobilization ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.83 Å

Authors

Thompson, J.R. / Berkholz, D.S. / Mahlum, E.W. / Ramirez-Alvarado, M.

Citation

Journal: J.Mol.Biol. / Year: 2014
Title: Kinetic control in protein folding for light chain amyloidosis and the differential effects of somatic mutations.
Authors: Blancas-Mejia, L.M. / Tischer, A. / Thompson, J.R. / Tai, J. / Wang, L. / Auton, M. / Ramirez-Alvarado, M.

History

Deposition	Apr 3, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 30, 2013	Provider: repository / Type: Initial release
Revision 1.1	Nov 13, 2013	Group: Database references
Revision 1.2	Jan 22, 2014	Group: Database references
Revision 1.3	Nov 6, 2024	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_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	4k07.cif.gz	619.9 KB	Display	PDBx/mmCIF format
PDB format	pdb4k07.ent.gz	530.8 KB	Display	PDB format
PDBx/mmJSON format	4k07.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/k0/4k07 ftp://data.pdbj.org/pub/pdb/validation_reports/k0/4k07	HTTPS FTP

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Related structure data

Similar structure data	1i8k-d 1a7p-d 6s2i-3 6y54-3 6dn0-2 1a7n-d 1a7q-d 6psc-3 1h8n-d 6nk2-2 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

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#21 - Sep 2001 Antibodies similarity (12) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #136 - Apr 2011 Nanobodies similarity (11) #214 - Oct 2017 Chimeric Antigen Receptors similarity (3) #44 - Aug 2003 Calmodulin similarity (3) #41 - May 2003 Hemoglobin similarity (1) #43 - Jul 2003 Src Tyrosine Kinase similarity (2) #206 - Feb 2017 Globin Evolution similarity (1) #148 - Apr 2012 Ras Protein similarity (3) #257 - May 2021 Fetal Hemoglobin similarity (1) #196 - Apr 2016 Lead Poisoning similarity (3) #28 - Apr 2002 Anthrax Toxin similarity (3) #60 - Dec 2004 Ubiquitin similarity (2) #233 - May 2019 S-Nitrosylated Hemoglobin similarity (1) #37 - Jan 2003 Serum Albumin similarity (1) #159 - Mar 2013 Erythrocruorin similarity (1) #186 - Jun 2015 Receptor for Advanced Glycation End Products similarity (1) #237 - Sep 2019 Nanodiscs and HDL similarity (1) #258 - Jun 2021 Glucocorticoid Receptor and Dexamethasone similarity (1) #152 - Aug 2012 cAMP-dependent Protein Kinase similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#21 - Sep 2001
Antibodies
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SARS-CoV-2 Spike and Antibodies
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similarity (1)
#196 - Apr 2016
Lead Poisoning
similarity (3)
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Anthrax Toxin
similarity (3)
#60 - Dec 2004
Ubiquitin
similarity (2)
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S-Nitrosylated Hemoglobin
similarity (1)
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Serum Albumin
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similarity (1)
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Deposited unit

A: Amyloidogenic immunoglobulin light chain protein AL-103

B: Amyloidogenic immunoglobulin light chain protein AL-103

C: Amyloidogenic immunoglobulin light chain protein AL-103

D: Amyloidogenic immunoglobulin light chain protein AL-103

E: Amyloidogenic immunoglobulin light chain protein AL-103

F: Amyloidogenic immunoglobulin light chain protein AL-103

G: Amyloidogenic immunoglobulin light chain protein AL-103

H: Amyloidogenic immunoglobulin light chain protein AL-103

I: Amyloidogenic immunoglobulin light chain protein AL-103

J: Amyloidogenic immunoglobulin light chain protein AL-103

hetero molecules

141 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Amyloidogenic immunoglobulin light chain protein AL-103

B: Amyloidogenic immunoglobulin light chain protein AL-103

hetero molecules

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

2

C: Amyloidogenic immunoglobulin light chain protein AL-103

D: Amyloidogenic immunoglobulin light chain protein AL-103

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

3

E: Amyloidogenic immunoglobulin light chain protein AL-103

F: Amyloidogenic immunoglobulin light chain protein AL-103

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

4

G: Amyloidogenic immunoglobulin light chain protein AL-103

H: Amyloidogenic immunoglobulin light chain protein AL-103

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

5

I: Amyloidogenic immunoglobulin light chain protein AL-103

J: Amyloidogenic immunoglobulin light chain protein AL-103

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

Unit cell

Length a, b, c (Å)	159.910, 200.334, 40.056
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	18
Space group name H-M	P2₁2₁2

#1: Antibody	Amyloidogenic immunoglobulin light chain protein AL-103 Mass: 14048.806 Da / Num. of mol.: 10 / Fragment: variable domain / Mutation: cis-proline 95 insert Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Production host: Escherichia coli (E. coli) / References: UniProt: P01594*PLUS
#2: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO₄
#3: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 33 / Source method: isolated from a natural source / Formula: H₂O
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: 2.28 Å³/Da / Density % sol: 46.13 %
Crystal grow	Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: 15% PEG8000, 443 mM ammonium nitrate, 100 mM sodium acetate, pH 5.5, 666 mM NDSB 201, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-BM / Wavelength: 0.992349 Å
Detector	Type: ADSC QUANTUM 210r / Detector: CCD / Date: Oct 17, 2008
Radiation	Monochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.992349 Å / Relative weight: 1
Reflection	Resolution: 2.83→37.13 Å / Num. all: 31753 / Num. obs: 31753 / % possible obs: 98 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 6.2 % / R_sym value: 0.078 / Net I/σ(I): 21.9
Reflection shell	Resolution: 2.83→3.048 Å / % possible all: 90

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Processing

Software

Name	Version	Classification
HKL-3000		data collection
PHENIX		model building
PHENIX	(phenix.refine: dev_1263)	refinement
HKL-3000		data reduction
HKL-3000		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.83→37.13 Å / SU ML: 0.38 / σ(F): 1.34 / Phase error: 24.69 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2365	642	2.08 %	RANDOM
R_work	0.2021	-	-	-
obs	0.2028	30878	96.99 %	-
all	-	30878	-	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.83→37.13 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8350	0	5	33	8388

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.006	8667
X-RAY DIFFRACTION	f_angle_d	1.236	11815
X-RAY DIFFRACTION	f_dihedral_angle_d	14.202	3145
X-RAY DIFFRACTION	f_chiral_restr	0.061	1316
X-RAY DIFFRACTION	f_plane_restr	0.008	1535

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 (%)
2.83-3.0489	0.2949	122	0.2716	5550	X-RAY DIFFRACTION	91
3.0489-3.3555	0.2842	124	0.2564	5950	X-RAY DIFFRACTION	97
3.3555-3.8407	0.2749	132	0.2154	6025	X-RAY DIFFRACTION	98
3.8407-4.8371	0.2229	131	0.1767	6192	X-RAY DIFFRACTION	99
4.8371-37.1328	0.209	133	0.192	6519	X-RAY DIFFRACTION	99

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	9.1338	2.0032	-0.2263	5.3626	0.5419	6.7292	0.5616	-0.3732	0.2442	0.4263	-0.5922	0.3806	0.142	-0.8386	0.1716	0.6026	-0.0311	0.1061	0.8796	-0.178	0.5111	-30.2337	-39.9929	-1.6416
2	6.675	-2.305	-3.6591	6.6639	0.3404	6.0084	0.2362	-0.4899	0.2383	-0.2928	0.4472	-0.4215	-0.3414	0.6051	-0.5878	0.4052	0.0501	0.0434	0.8442	-0.138	0.5565	-22.5812	-37.1897	-9.1071
3	6.7887	0.6883	-0.2152	4.8741	-2.523	8.2206	-0.7166	0.6426	1.8787	-0.1842	0.614	-0.2393	-0.1988	1.0633	0.1149	0.8414	0.1051	0.0727	0.9182	0.0396	0.9721	-28.4079	-30.4144	-13.3341
4	8.4612	3.0865	-2.4608	3.1669	-1.2294	1.9268	0.0269	0.0386	0.4719	-0.3056	0.1354	-0.1317	-0.5729	-0.2165	-0.1083	0.5362	0.1357	0.0317	0.7859	-0.1448	0.4552	-25.643	-37.8462	-6.903
5	3.0027	-0.6099	3.4384	5.5848	-2.8033	4.6654	0.2392	0.2593	-0.9037	-1.2844	-0.984	-2.1582	2.8426	1.3244	0.1844	0.8128	-0.0536	0.1605	1.1026	-0.0972	0.6963	-36.5865	-48.3428	-8.2478
6	8.5569	-0.8642	-0.3009	3.1733	-3.6059	6.8993	-0.1987	0.0992	0.7912	-0.1148	0.4007	-0.1245	-0.5172	-0.535	0.0994	0.5548	0.0442	-0.0045	0.6023	-0.126	0.6188	-10.8943	-52.4851	-19.2117
7	4.2866	-2.7816	-2.1826	2.4169	0.6192	6.4202	0.781	0.5979	-0.4797	-0.845	-0.965	-0.4609	-0.3861	0.5242	-0.242	0.4239	0.1363	-0.0869	0.8362	0.0013	0.6212	-6.0418	-42.372	-19.7106
8	5.7827	-0.1689	-3.4792	2.4787	-1.0074	2.316	-0.0813	-0.4537	-0.3244	1.0497	0.0853	0.9182	0.293	-0.7956	0.3063	0.5099	-0.0474	0.0879	0.5671	0.1	0.7587	-13.7103	-48.1055	-7.6139
9	3.015	0.7591	2.1879	5.6639	-3.9869	5.4353	-0.2106	-0.4334	0.3903	0.8146	-0.4771	-1.4604	-0.329	-0.4709	0.7144	0.8341	-0.0359	-0.0171	0.7929	-0.044	0.623	-2.8861	-46.7632	-6.7754
10	6.1079	-0.8284	0.9588	9.7874	0.0408	1.7475	-0.2096	-0.894	0.3747	0.3074	0.6323	0.3197	-0.0382	-0.397	-0.2907	0.5008	0.0497	0.0587	0.5794	-0.0321	0.2915	-10.1632	-47.2155	-13.7856
11	3.9819	0.6004	3.5662	9.022	1.7617	4.4654	-0.6465	-2.5195	-0.3123	0.0477	-1.0496	1.6219	2.6661	-1.1132	1.0165	0.913	0.0328	0.1369	0.9187	-0.0184	0.6689	-14.593	-61.7452	-13.764
12	3.9421	0.468	2.7148	4.2375	-1.7465	5.8325	-0.3703	-0.6703	-0.3643	0.5895	0.733	-0.408	-0.0692	-1.0509	-0.4099	0.6339	-0.0917	-0.0294	0.6552	-0.0608	0.5776	-5.2253	-66.7201	-22.3701
13	4.2283	-5.6672	3.9031	8.5918	-4.1759	3.4923	-0.537	-1.3637	-0.0643	0.5162	1.3827	-0.1346	-0.0443	0.8636	-0.6835	0.7094	-0.0892	-0.1218	0.634	-0.1352	0.5628	5.3797	-69.8244	-22.6073
14	4.5399	3.1864	-0.102	4.3631	2.8343	3.7952	0.1669	-0.2075	0.1804	-0.6325	-0.1938	0.9474	0.3688	-0.9655	0.3484	0.6469	-0.0754	-0.0603	0.5124	0.0223	0.5672	-5.0207	-72.2778	-33.7243
15	4.1029	-6.4229	-1.2843	9.0375	2.2007	8.676	0.6403	0.4252	0.4817	-1.1241	-0.2963	-1.4286	-0.5353	-0.2404	0.1907	0.867	0.0611	-0.0185	0.5116	0.0907	0.7464	3.0703	-65.0587	-35.6236
16	5.8528	-1.4283	0.6183	5.9252	-0.1541	4.4624	-0.0484	-0.0071	-0.3932	0.5513	0.093	-0.0847	-0.0177	-0.0941	0.0006	0.4412	-0.0296	0.0382	0.2699	-0.0154	0.3403	-1.4581	-70.064	-27.9581
17	7.4615	-0.1237	-3.6929	7.0716	-6.8583	8.7492	-1.0922	-2.4649	0.3355	-1.5322	-0.3187	-1.0697	1.4116	-1.0782	-0.0412	0.559	-0.0774	-0.2655	0.6431	-0.3386	0.6967	-15.0083	-63.3011	-26.8937
18	4.6242	-0.9121	0.4533	4.0873	2.8286	6.0623	0.1172	0.5085	0.18	-0.5285	0.1887	0.2496	0.592	0.1234	-0.1365	0.805	0.0671	-0.0759	0.5109	-0.1037	0.7511	-8.8927	-90.5271	-39.9732
19	4.0947	-2.107	0.7773	4.9355	0.705	7.221	-0.2583	-0.5085	0.0915	0.1007	-0.157	-0.1703	-0.2807	0.4864	0.0275	0.8371	-0.0219	0.1209	0.3664	-0.1085	0.7578	-1.946	-86.0848	-32.5062
20	5.5965	5.9404	-5.428	7.523	-7.0084	6.6083	0.1302	-0.5241	-1.8553	-0.8253	-0.9142	-0.7539	0.6677	0.8635	1.0065	0.804	0.0075	-0.0342	0.7285	-0.0757	0.9161	-0.1803	-94.845	-28.4368
21	7.9374	1.0803	-0.3944	3.2569	-0.873	1.9248	-0.4014	-0.0067	0.2752	-0.38	0.2271	-0.1602	0.1304	0.0246	0.1189	0.7936	-0.0844	0.0074	0.4052	-0.1049	0.553	-4.3724	-88.1174	-34.7721
22	2.6254	0.5946	0.7077	5.6637	-5.2954	5.7784	-1.1573	0.5286	0.1163	-1.0354	1.4851	0.6193	0.7991	-1.001	-0.6707	0.8741	-0.1488	0.2429	0.8662	-0.0885	0.9333	-19.3014	-90.2366	-32.8548
23	2.6388	0.9688	-0.6779	8.5081	4.4855	4.7883	-0.4224	-0.0016	0.0619	-1.4522	0.4929	-0.3627	-1.2632	0.5928	-0.0206	0.9014	-0.1183	0.0655	1.0684	0.3121	1.2855	20.1346	-5.0748	-30.8266
24	5.2015	2.0168	1.8867	1.7981	2.9822	6.1829	-1.2137	1.424	1.9307	-0.8841	1.7007	1.8436	-1.8461	-0.1725	-0.5914	0.974	0.1148	0.0433	0.8552	0.5276	1.7373	9.9329	-3.1014	-34.912
25	9.1175	2.1084	-1.1914	3.6128	2.9791	3.6279	0.5249	-1.255	1.3917	0.8451	-0.0609	1.2313	-0.2597	-0.4924	-0.4046	0.7266	0.0831	0.0708	0.6135	0.043	0.9313	13.2878	-10.4056	-21.5842
26	7.7671	1.7222	-1.5221	6.6673	-3.7203	3.355	1.4266	-0.3072	0.972	0.1515	-0.8195	3.9057	0.2173	0.1137	-0.988	1.2484	0.0543	0.0437	0.685	-0.1341	2.1143	8.3721	-0.3706	-21.1896
27	8.587	1.4303	0.8239	3.4502	0.8726	3.4353	-0.1768	-0.0511	0.7395	-0.4318	0.4359	0.9632	-0.4345	-0.4557	-0.0813	0.9199	-0.0165	0.1073	0.5643	0.0373	1.196	13.459	-6.6264	-27.5804
28	4.4312	-4.6397	0.9343	7.0491	-4.6873	6.5465	-1.3561	-0.531	-1.0664	2.1745	-0.8563	-1.2617	-0.4022	3.2612	2.2596	1.1964	-0.0473	0.023	1.0441	0.4158	1.2526	27.5894	-6.7045	-22.2828
29	9.3963	-3.5799	-3.9651	3.7462	0.1757	3.5554	-0.1136	-1.0018	0.1251	-0.3314	0.4089	0.6415	0.2869	0.2949	0.1066	0.6821	0.0108	0.1325	0.7472	-0.0361	0.7281	10.8712	-29.012	-18.9062
30	8.5489	-5.5361	-1.8992	10.0468	2.7519	4.1328	-0.7751	-0.298	0.0846	1.5432	0.3802	0.9544	-0.0384	-0.1949	0.1384	0.5602	-0.057	0.196	0.9562	0.2424	0.7009	0.2801	-25.4306	-19.9287
31	7.5999	1.8682	1.3716	2.6098	0.2666	8.0329	0.5401	0.197	-0.4758	-0.6228	0.1621	-0.3792	0.0385	0.6594	-0.3912	0.5762	-0.0012	0.1588	0.4949	-0.0687	0.6784	12.0606	-22.1535	-29.4538
32	2.8034	-3.7599	-0.7944	6.5126	-1.018	3.0978	0.6148	2.2942	-1.1562	-1.3408	-0.7777	0.7923	0.2158	-1.2463	-0.2783	0.7876	0.0986	-0.0451	0.8787	-0.0694	0.6167	3.9157	-28.645	-33.2092
33	5.0873	1.5872	1.0455	7.7419	-2.0407	2.2886	-0.0057	0.6864	0.6357	0.2893	0.173	0.3523	-0.2376	-0.6663	-0.1982	0.6178	-0.012	0.0321	0.5155	0.0526	0.6267	7.8894	-24.8349	-24.4523
34	3.4556	0.2998	2.1559	4.4956	5.3115	7.2399	0.022	0.4875	-1.0119	-0.0589	0.5814	-2.2981	-2.6747	0.9264	0.0781	0.7878	-0.1065	0.0957	0.6514	0.09	0.9124	21.0714	-32.0377	-22.9227
35	2.2907	0.2105	1.9911	9.8406	3.76	5.8705	0.1563	0.4119	0.5148	-1.2472	-0.0454	-0.0925	-1.0229	-0.1039	-0.2062	0.6895	-0.0269	0.0344	0.6622	0.1125	0.6633	15.0821	-44.2164	-17.2859
36	6.1288	-0.5106	0.0078	6.4997	1.278	8.4281	-0.2842	-0.0986	0.173	0.1756	0.0452	0.4558	0.2495	0.1892	0.547	0.4994	-0.0243	-0.0848	0.5354	-0.0107	0.5162	16.0367	-52.6988	-10.272
37	4.5633	-1.5248	-2.8531	4.3704	3.0496	3.3296	0.0391	0.0349	-0.5411	0.9014	0.2204	0.5983	-0.0638	-0.9365	-0.2947	0.5822	-0.0727	0.0581	0.755	0.0581	0.6892	7.226	-50.7064	-6.2734
38	4.0812	1.9874	0.4826	3.7946	-2.3334	2.8707	0.4094	0.2775	-0.2519	-0.0195	-0.328	-0.4978	0.0725	-0.0094	-0.047	0.548	0.0353	-0.0658	0.6039	-0.0205	0.5273	15.2605	-49.4668	-12.3804
39	6.6634	-4.7857	-5.067	3.6612	3.7909	3.9722	-1.0418	0.1693	-0.1694	1.4056	1.2826	-0.502	0.1782	-0.0734	-0.1665	0.8638	0.0483	-0.118	0.3988	-0.106	0.7426	19.5537	-35.0953	-9.897
40	3.3374	1.6336	-0.1251	6.2276	-1.8053	8.5363	0.6595	-0.3987	-0.9596	0.3887	-0.3643	-0.0879	-0.2416	0.3093	-0.3295	0.6305	0.1087	-0.0327	0.6166	-0.0272	0.674	31.7724	-61.5718	-0.2319
41	9.5641	-1.5067	2.2081	6.3098	1.1743	7.4262	0.3698	1.135	-0.5103	-0.1753	-0.1407	0.5005	-0.2131	0.494	-0.2002	0.3776	0.0215	0.0403	0.7096	0.0176	0.6492	29.471	-56.2144	-11.6661
42	5.7294	4.0415	-0.7139	3.9106	-2.5551	4.4045	-1.8178	0.8757	-1.5467	-1.4663	1.1475	-0.5726	1.1333	-0.3992	0.935	0.9891	0.0893	-0.1024	1.2187	-0.3326	1.1777	32.7646	-66.7894	-13.3469
43	3.6728	1.1962	-0.517	7.9644	-0.5216	5.393	0.3226	-0.3872	-0.3527	-0.0291	-0.0197	0.1672	0.7522	0.6952	-0.1774	0.6399	0.1082	-0.189	0.6311	0.0328	0.5656	30.0287	-60.1857	-5.9319
44	2.0275	5.1284	-0.4923	4.5483	1.5336	3.7614	-0.4969	-3.5894	2.9519	-0.6685	-0.8762	1.0448	-1.5377	0.2619	1.1355	0.6091	-0.0632	-0.3056	0.774	0.0879	1.0021	41.5231	-50.3703	-5.3334
45	3.9504	-0.787	-0.087	2.8743	4.8534	6.7139	0.2134	-0.4421	0.6042	1.0225	-0.3268	-0.0808	0.2556	-0.3837	0.1306	0.8046	-0.0407	0.0071	0.6723	-0.005	0.8868	19.9947	-94.8736	-1.8962
46	3.0082	-3.065	2.7614	3.7989	-3.9368	8.1554	0.5026	1.2062	-0.6805	0.4794	-0.6407	0.1351	0.307	0.8365	0.1593	0.708	-0.0613	-0.0355	0.6667	-0.0716	0.6628	27.511	-97.3778	-12.0695
47	8.2448	-3.772	-4.0115	6.6096	4.5913	9.4161	-0.4637	0.1913	0.7575	-0.6985	-0.0135	0.2598	0.4711	-0.3307	0.4097	1.1117	-0.0808	-0.0022	0.5273	-0.0184	0.8545	18.1019	-92.9557	-15.7749
48	5.2421	-0.6396	-2.1226	9.2154	2.4861	6.4169	0.1371	-0.2924	-0.1423	-0.6804	0.0937	-0.3968	-0.1731	0.4254	-0.0694	0.5339	0.0126	0.0878	0.6933	-0.0304	0.4892	23.1241	-94.9082	-7.0432
49	3.6816	3.1923	-0.0707	4.6096	-2.2341	3.476	0.7601	-1.4188	-0.8237	-1.5283	-2.5996	-2.1444	0.1086	0.612	1.4319	0.8161	-0.2442	0.0705	1.0023	0.1996	0.9466	22.4774	-109.9895	-5.6548
50	1.3642	-1.0065	-1.5238	3.7621	2.4155	2.0776	-0.1624	0.865	-0.4148	-0.5581	-0.2553	-1.2196	0.7403	1.1521	0.3772	0.9879	0.0301	0.3698	1.1563	0.0111	1.5356	46.1356	-96.2998	-13.2676
51	5.3363	-2.083	0.1635	7.6946	7.3324	1.9108	1.5997	1.953	0.9083	-1.1694	-1.0005	3.0675	-7.6647	-0.3359	-2.0566	1.0142	-0.3913	0.9377	1.8094	0.1825	2.415	43.3333	-86.0427	-16.766
52	5.7995	3.2096	-5.7908	3.7292	-1.3777	7.5925	0.3333	-0.2753	2.5081	0.6666	0.8248	1.6578	-0.3477	0.2129	-0.8444	0.799	0.0334	0.0461	1.0414	0.0051	1.5305	38.3391	-93.1323	-3.8404
53	6.8373	-4.668	-2.427	6.8772	-0.606	1.8803	-0.4319	0.0764	1.8538	-0.1001	-0.1039	-2.712	0.0484	-1.4371	-0.2876	1.0202	-0.3194	-0.0676	1.9785	-0.7442	2.1019	44.928	-84.1154	-2.9001
54	5.3246	-3.6096	-5.6983	4.9637	1.0769	8.45	0.8501	1.3263	1.8419	0.7037	0.3403	0.5991	-1.5466	0.5418	-1.4348	0.9703	-0.0993	0.2156	1.5665	0.1449	1.6271	41.8482	-91.2048	-9.6838
55	2.0078	2.0041	1.9973	1.9718	1.9546	2.0206	-3.367	-1.2695	1.0032	5.6032	-1.3933	-0.3848	0.1475	-0.4356	1.2854	1.5013	0.0814	0.5384	0.8937	0.2441	1.0469	48.0947	-104.2996	-5.2153

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 0 through 25 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 26 through 48 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 49 through 67 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 68 through 101 )
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 102 through 107 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 0 through 18 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 19 through 32 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 33 through 48 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 49 through 67 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 68 through 101 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 102 through 107 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 0 through 18 )
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 19 through 32 )
14	X-RAY DIFFRACTION	14	chain 'C' and (resid 33 through 48 )
15	X-RAY DIFFRACTION	15	chain 'C' and (resid 49 through 67 )
16	X-RAY DIFFRACTION	16	chain 'C' and (resid 68 through 101 )
17	X-RAY DIFFRACTION	17	chain 'C' and (resid 102 through 107 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 0 through 25 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 26 through 48 )
20	X-RAY DIFFRACTION	20	chain 'D' and (resid 49 through 67 )
21	X-RAY DIFFRACTION	21	chain 'D' and (resid 68 through 101 )
22	X-RAY DIFFRACTION	22	chain 'D' and (resid 102 through 107 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 0 through 18 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 19 through 32 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 33 through 48 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 49 through 67 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 68 through 101 )
28	X-RAY DIFFRACTION	28	chain 'E' and (resid 102 through 107 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 0 through 18 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 19 through 32 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 33 through 48 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 49 through 67 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 68 through 101 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 102 through 107 )
35	X-RAY DIFFRACTION	35	chain 'G' and (resid 0 through 25 )
36	X-RAY DIFFRACTION	36	chain 'G' and (resid 26 through 48 )
37	X-RAY DIFFRACTION	37	chain 'G' and (resid 49 through 67 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 68 through 101 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 102 through 107 )
40	X-RAY DIFFRACTION	40	chain 'H' and (resid 0 through 32 )
41	X-RAY DIFFRACTION	41	chain 'H' and (resid 33 through 48 )
42	X-RAY DIFFRACTION	42	chain 'H' and (resid 49 through 67 )
43	X-RAY DIFFRACTION	43	chain 'H' and (resid 68 through 101 )
44	X-RAY DIFFRACTION	44	chain 'H' and (resid 102 through 107 )
45	X-RAY DIFFRACTION	45	chain 'I' and (resid 0 through 32 )
46	X-RAY DIFFRACTION	46	chain 'I' and (resid 33 through 48 )
47	X-RAY DIFFRACTION	47	chain 'I' and (resid 49 through 67 )
48	X-RAY DIFFRACTION	48	chain 'I' and (resid 68 through 101 )
49	X-RAY DIFFRACTION	49	chain 'I' and (resid 102 through 107 )
50	X-RAY DIFFRACTION	50	chain 'J' and (resid 0 through 18 )
51	X-RAY DIFFRACTION	51	chain 'J' and (resid 19 through 32 )
52	X-RAY DIFFRACTION	52	chain 'J' and (resid 33 through 48 )
53	X-RAY DIFFRACTION	53	chain 'J' and (resid 49 through 67 )
54	X-RAY DIFFRACTION	54	chain 'J' and (resid 68 through 101 )
55	X-RAY DIFFRACTION	55	chain 'J' and (resid 102 through 107 )

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