PDB-4o51: Crystal structure of the QAA variant of anti-hinge rabbit antibod...

ID or keywords:

Entry

Database: PDB / ID: 4o51

Title

Crystal structure of the QAA variant of anti-hinge rabbit antibody 2095-2 in complex with IDES hinge peptide

Components

IDES hinge peptide
QAA-2095-2 heavy chain
QAA-2095-2 light chain

Keywords

IMMUNE SYSTEM / immunoglobulin fold / antibody / hinge

Function / homology

Function and homology information

Fc-gamma receptor I complex binding / complement-dependent cytotoxicity / IgG immunoglobulin complex / antibody-dependent cellular cytotoxicity / immunoglobulin receptor binding / immunoglobulin complex, circulating / Classical antibody-mediated complement activation / Initial triggering of complement / FCGR activation / complement activation, classical pathway ...
Similarity search - Function

Biological species

Oryctolagus cuniculus (rabbit)

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 2.204 Å

Authors

Malia, T.J. / Luo, J. / Teplyakov, A. / Gilliland, G.L.

Citation

Journal: Proteins / Year: 2014
Title: Structure and specificity of an antibody targeting a proteolytically cleaved IgG hinge.
Authors: Malia, T.J. / Teplyakov, A. / Brezski, R.J. / Luo, J. / Kinder, M. / Sweet, R.W. / Almagro, J.C. / Jordan, R.E. / Gilliland, G.L.

History

Deposition	Dec 19, 2013	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 26, 2014	Provider: repository / Type: Initial release
Revision 1.1	Apr 2, 2014	Group: Database references
Revision 1.2	Aug 6, 2014	Group: Database references
Revision 2.0	Dec 25, 2019	Group: Derived calculations / Polymer sequence Category: entity_poly / pdbx_struct_mod_residue / struct_conn Item: _entity_poly.pdbx_seq_one_letter_code_can / _pdbx_struct_mod_residue.parent_comp_id / _struct_conn.pdbx_leaving_atom_flag
Revision 2.1	Sep 20, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession
Revision 2.2	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Validation report

Summary document	4o51_validation.pdf.gz	508.5 KB	Display	wwPDB validaton report
Full document	4o51_full_validation.pdf.gz	527.7 KB	Display
Data in XML	4o51_validation.xml.gz	70.9 KB	Display
Data in CIF	4o51_validation.cif.gz	99.1 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/o5/4o51 ftp://data.pdbj.org/pub/pdb/validation_reports/o5/4o51	HTTPS FTP

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Related structure data

Related structure data	4ma3SC 4o4yC S: Starting model for refinement C: citing same article (ref.)
Similar structure data	7jwq-1 4odw-2 3g5z-d 1rul-d 3qnz-d 3j3z-d 6obz-1 1vpo-d 5ds8-1 1c5d-2 3qq9-2 4pb0-d 5lgh-d 5wuv-d 7k8p-d 6x1s-4 1axt-d 5l7x-d 1hq4-1 5ocx-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

4ma3SC

4o4yC

S: Starting model for refinement

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	#21 - Sep 2001 Antibodies similarity (7) #256 - Apr 2021 SARS-CoV-2 Spike and Antibodies similarity (1) #136 - Apr 2011 Nanobodies similarity (5) #214 - Oct 2017 Chimeric Antigen Receptors similarity (3) #43 - Jul 2003 Src Tyrosine Kinase similarity (2) #60 - Dec 2004 Ubiquitin similarity (2) #44 - Aug 2003 Calmodulin similarity (1) #152 - Aug 2012 cAMP-dependent Protein Kinase similarity (1) #196 - Apr 2016 Lead Poisoning similarity (1) #28 - Apr 2002 Anthrax Toxin similarity (1)

PDB pages

PDBj /

wwPDB /

NCBI

Related items in Molecule of the Month

#21 - Sep 2001
Antibodies
similarity (7)
#256 - Apr 2021
SARS-CoV-2 Spike and Antibodies
similarity (1)
#136 - Apr 2011
Nanobodies
similarity (5)
#214 - Oct 2017
Chimeric Antigen Receptors
similarity (3)
#43 - Jul 2003
Src Tyrosine Kinase
similarity (2)
#60 - Dec 2004
Ubiquitin
similarity (2)
#44 - Aug 2003
Calmodulin
similarity (1)
#152 - Aug 2012
cAMP-dependent Protein Kinase
similarity (1)
#196 - Apr 2016
Lead Poisoning
similarity (1)
#28 - Apr 2002
Anthrax Toxin
similarity (1)

Deposited unit

L: QAA-2095-2 light chain

H: QAA-2095-2 heavy chain

M: IDES hinge peptide

A: QAA-2095-2 light chain

B: QAA-2095-2 heavy chain

N: IDES hinge peptide

C: QAA-2095-2 light chain

D: QAA-2095-2 heavy chain

O: IDES hinge peptide

E: QAA-2095-2 light chain

F: QAA-2095-2 heavy chain

P: IDES hinge peptide

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

1

L: QAA-2095-2 light chain

H: QAA-2095-2 heavy chain

M: IDES hinge peptide

defined by author&software
48.2 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

A: QAA-2095-2 light chain

B: QAA-2095-2 heavy chain

N: IDES hinge peptide

defined by author&software
48.2 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: QAA-2095-2 light chain

D: QAA-2095-2 heavy chain

O: IDES hinge peptide

defined by author&software
48.2 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

E: QAA-2095-2 light chain

F: QAA-2095-2 heavy chain

P: IDES hinge peptide

defined by author&software
48.2 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	128.510, 93.870, 74.730
Angle α, β, γ (deg.)	90.00, 90.04, 90.00
Int Tables number	4
Space group name H-M	P12₁1

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	chain M
2	1	chain N
3	1	chain O
4	1	chain P
1	2	chain H
2	2	chain B
3	2	chain D
4	2	chain F
1	3	chain L
2	3	chain A
3	3	chain C
4	3	chain E

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Selection details	Auth asym-ID
1	1	1	chain M	M
2	1	1	chain N	N
3	1	1	chain O	O
4	1	1	chain P	P
1	1	2	chain H	H
2	1	2	chain B	B
3	1	2	chain D	D
4	1	2	chain F	F
1	1	3	chain L	L
2	1	3	chain A	A
3	1	3	chain C	C
4	1	3	chain E	E

NCS ensembles :

ID
1
2
3

#1: Antibody	QAA-2095-2 light chain Mass: 23185.604 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Oryctolagus cuniculus, Homo sapiens / Production host: Homo sapiens (human)
#2: Antibody	QAA-2095-2 heavy chain Mass: 23565.375 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Oryctolagus cuniculus, Homo sapiens / Production host: Homo sapiens (human)
#3: Protein/peptide	IDES hinge peptide Mass: 1404.543 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human) / References: UniProt: P01857*PLUS
#4: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 827 / 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: 2.34 Å³/Da / Density % sol: 47.44 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 6.5 Details: 0.1 M MES, pH 6.5, 24% PEG8000, cryoprotection: mother liquor + 20% glycerol, VAPOR DIFFUSION, SITTING DROP, temperature 293.0K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 / Wavelength: 1.5418 Å
Detector	Type: RIGAKU SATURN 944 / Detector: CCD / Date: Dec 8, 2012 / Details: VARIMAX HF
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection twin	Operator: -h,-k,l / Fraction: 0.45
Reflection	Resolution: 2.2→50 Å / Num. obs: 79799 / % possible obs: 88.8 % / Observed criterion σ(I): -3 / R_merge(I) obs: 0.071 / Net I/σ(I): 10.5
Reflection shell	Resolution: 2.2→2.26 Å / R_merge(I) obs: 0.677 / Mean I/σ(I) obs: 2.1 / % possible all: 87.2

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Processing

Software

Name	Version	Classification
CrystalClear		data collection
PHASER		phasing
PHENIX	(phenix.refine: dev_1232)	refinement
XDS		data reduction
XDS		data scaling

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 4MA3

4ma3

Resolution: 2.204→48.739 Å / σ(F): 1.99 / Phase error: 37.73 / Stereochemistry target values: Engh & Huber

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2134	2146	2.69 %	RANDOM
R_work	0.1817	-	-	-
obs	0.1842	79799	88.95 %	-
all	-	79799	-	-

Solvent computation

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

Refinement step

Cycle: LAST / Resolution: 2.204→48.739 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	12976	0	0	827	13803

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.007	13300
X-RAY DIFFRACTION	f_angle_d	1.121	18140
X-RAY DIFFRACTION	f_dihedral_angle_d	11.187	4668
X-RAY DIFFRACTION	f_chiral_restr	0.042	2100
X-RAY DIFFRACTION	f_plane_restr	0.008	2308

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	M	104	X-RAY DIFFRACTION	8.146	TORSIONAL
1	2	N	104	X-RAY DIFFRACTION	8.146	TORSIONAL
1	3	O	104	X-RAY DIFFRACTION	8.146	TORSIONAL
1	4	P	104	X-RAY DIFFRACTION	8.146	TORSIONAL
2	1	H	3828	X-RAY DIFFRACTION	8.146	TORSIONAL
2	2	B	3828	X-RAY DIFFRACTION	8.146	TORSIONAL
2	3	D	3828	X-RAY DIFFRACTION	8.146	TORSIONAL
2	4	F	3828	X-RAY DIFFRACTION	8.146	TORSIONAL
3	1	L	3944	X-RAY DIFFRACTION	8.146	TORSIONAL
3	2	A	3944	X-RAY DIFFRACTION	8.146	TORSIONAL
3	3	C	3944	X-RAY DIFFRACTION	8.146	TORSIONAL
3	4	E	3944	X-RAY DIFFRACTION	8.146	TORSIONAL

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 (%)
2.2066-2.2618	0.313	142	0.2946	5618	X-RAY DIFFRACTION	88
2.2618-2.3229	0.3479	148	0.2829	5744	X-RAY DIFFRACTION	90
2.3229-2.3912	0.3126	146	0.2629	5732	X-RAY DIFFRACTION	90
2.3912-2.4684	0.327	143	0.2647	5700	X-RAY DIFFRACTION	90
2.4684-2.5566	0.269	148	0.2558	5744	X-RAY DIFFRACTION	90
2.5566-2.659	0.2977	145	0.2351	5755	X-RAY DIFFRACTION	90
2.659-2.78	0.2266	148	0.2249	5713	X-RAY DIFFRACTION	90
2.78-2.9265	0.2491	152	0.2077	5704	X-RAY DIFFRACTION	89
2.9265-3.1098	0.1964	144	0.1862	5688	X-RAY DIFFRACTION	89
3.1098-3.3498	0.217	152	0.1721	5656	X-RAY DIFFRACTION	89
3.3498-3.6868	0.2181	141	0.1665	5481	X-RAY DIFFRACTION	86
3.6868-4.2199	0.1791	128	0.1463	4870	X-RAY DIFFRACTION	76
4.2199-5.315	0.1298	116	0.1172	4619	X-RAY DIFFRACTION	72
5.315-42.8447	0.2014	147	0.1665	5735	X-RAY DIFFRACTION	88

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	1.9551	-0.5742	-0.0145	2.9009	-1.4584	2.3742	-0.0788	0.0871	-0.3298	-0.1207	-0.0335	0.3729	0.104	-0.0213	0.0721	0.2078	0.0072	0.0074	0.262	-0.1081	0.289	21.8365	8.4212	-10.5998
2	1.4103	-0.109	0.0506	0.596	0.4383	2.5481	-0.2109	-0.2319	-0.3016	0.0158	-0.1266	0.1799	0.1845	0.0391	0.2512	0.1944	-0.0207	0.0201	0.1972	0.0177	0.3015	26.1486	11.2296	12.9595
3	2.2326	0.8656	1.4147	1.9836	1.0385	3.0821	-0.1128	0.2124	0.0948	-0.3011	-0.1261	0.2457	-0.4068	-0.1607	0.1941	0.2526	0.0139	-0.0849	0.2099	-0.0214	0.2432	27.1265	29.4391	-10.4858
4	3.5638	0.0568	-0.7118	0.9594	1.9896	4.3191	0.0244	-0.7925	-1.0452	0.9931	0.0893	0.1718	1.5245	-0.1144	-0.1268	0.6867	-0.017	-0.0812	0.4374	0.17	0.4574	39.2763	14.3907	27.7504
5	1.1025	-0.2936	0.1987	2.3261	-0.0442	2.465	-0.0391	-0.1178	-0.1359	-0.0053	-0.0134	-0.2359	0.0506	0.3248	0.0325	0.1584	-0.0231	0.0085	0.3715	0.0626	0.2872	39.4346	20.6541	16.7285
6	3.4658	2.2885	-1.3825	2.0677	-0.4119	1.0016	0.8296	0.563	-0.1851	-0.3958	-0.2178	-0.0479	-0.0446	0.256	-0.4812	0.6266	-0.0285	-0.1131	0.6429	-0.204	0.3522	22.4423	23.1933	-26.1058
7	3.087	-0.0278	-0.3182	2.9025	-1.0861	2.2832	-0.1068	-0.4095	0.7289	0.0989	0.1081	-0.0659	-0.2291	0.1685	-0.0014	0.2402	0.0249	-0.0659	0.2481	-0.1058	0.3659	55.1613	38.6831	-12.1795
8	1.9977	0.1155	0.9414	1.5368	0.2335	1.7694	-0.1022	0.7047	0.3495	-0.1872	0.0864	0.2704	-0.0851	0.0703	-0.0258	0.2376	-0.0438	-0.0444	0.5177	0.2229	0.3996	59.2146	34.5326	-48.6166
9	2.3922	-0.8693	0.7992	2.0794	0.7533	4.3141	-0.1923	-0.2894	-0.2908	0.0762	-0.2911	0.282	0.5238	-0.073	0.4355	0.2961	0.0221	0.1149	0.2936	0.0288	0.3521	61.9897	11.5835	-21.1385
10	2.3935	-0.1248	-0.7476	2.8598	1.54	2.1827	-0.2026	-0.4483	-0.1398	0.5213	0.1142	-0.3348	0.1522	0.0337	0.0803	0.2745	0.0808	0.0022	0.2269	0.0427	0.3283	62.2122	19.4615	-11.6222
11	0.5366	-0.74	0.376	2.594	0.8375	1.4535	-0.1493	-0.8365	-0.5791	0.3445	-0.2297	0.1337	0.4732	-0.0419	0.0212	0.3574	0.0078	0.0765	0.4924	0.212	0.3723	54.608	15.4631	-7.6269
12	2.1072	1.202	0.1336	3.1568	0.7771	3.058	-0.2557	-0.3977	-0.1384	-0.2364	-0.0871	0.1218	-0.1669	-0.0511	0.3469	0.2176	0.0525	-0.0061	0.1895	-0.0126	0.2976	59.6833	19.8943	-13.9027
13	1.9697	-1.116	-3.0762	1.5352	1.0072	7.0853	-0.5843	0.44	-0.2776	0.1132	-0.2619	0.1864	1.0427	-0.2969	0.7125	0.2477	0.0155	0.062	0.3901	-0.0813	0.3718	61.0716	12.5914	-32.1208
14	2.3361	-0.2197	-0.1579	2.2608	2.3948	4.8056	0.0385	0.5075	0.6938	-0.8016	-0.0592	-0.1394	-0.7621	-0.6438	-0.0622	0.3135	0.054	-0.0054	0.7059	0.1533	0.4416	71.7291	33.6677	-51.4886
15	2.4229	1.8746	-0.8014	3.8745	-1.6384	2.7217	-0.3121	0.5161	0.1396	0.152	0.2843	-0.4763	-0.0454	-0.2932	-0.0012	0.1797	0.0292	-0.0289	0.2505	-0.0301	0.2658	69.8835	25.2757	-39.5248
16	3.273	0.5005	-0.8741	3.4762	-0.7081	2.7579	0.123	0.6846	0.1321	0.322	0.2076	0.0238	-0.278	-0.1283	-0.2803	0.1965	-0.0001	-0.0156	0.2339	0.0317	0.2601	67.4755	30.018	-40.5085
17	3.7079	1.759	-1.5516	6.0326	-2.242	4.6346	-0.1215	0.2608	-0.2394	-0.0406	-0.1545	-0.6743	0.013	0.297	0.2957	0.1846	0.0654	-0.0037	0.3531	0.012	0.2118	77.3988	24.6749	-41.9754
18	0.9989	0.2447	0.9789	2.061	-0.7512	1.5451	0.5707	-0.7728	0.2501	0.4352	-0.415	0.3859	-0.7834	-0.2092	-0.1805	0.8703	0.2603	0.2006	0.6342	0.0455	0.4155	54.5806	22.5164	1.6393
19	2.4517	-0.4807	-0.8584	1.1785	0.0198	1.0933	-0.0151	-0.1608	0.4766	0.0645	0.0193	0.1499	-0.204	0.0332	-0.0193	0.3044	0.0055	-0.0765	0.2481	-0.0954	0.4489	-13.1129	38.9979	-12.3313
20	2.2265	0.0927	0.2661	2.3404	-0.7779	2.7992	-0.1516	-0.3851	0.6774	0.1469	0.0095	-0.0588	-0.2316	0.4042	0.1025	0.2283	0.0373	-0.038	0.3138	-0.1256	0.4281	-6.6706	38.4309	-12.0829
21	0.2339	0.3439	-0.6497	0.8167	-1.7291	3.7229	-0.0217	0.2555	0.5418	0.3371	-0.0604	-0.0875	-0.4865	0.1118	-0.0203	0.389	0.0923	-0.0272	0.2358	0.1522	0.639	-5.8628	47.3122	-33.463
22	2.6427	1.221	1.0246	0.6792	-0.0151	2.479	-0.0565	1.012	-0.1338	-0.0629	0.091	-0.2724	0.149	0.1752	-0.0711	0.2279	0.0372	-0.084	0.822	0.0961	0.2482	2.7726	26.5649	-53.4474
23	1.3274	0.2514	0.3137	4.0832	3.6712	3.8054	-0.0978	-0.0104	0.185	-0.2395	0.0499	0.2363	-0.2211	-0.0383	0.0387	0.2172	-0.0409	-0.0054	0.5105	0.2641	0.529	-6.7621	36.2201	-46.516
24	1.5578	0.3189	1.2948	0.779	0.9772	3.2032	0.2136	0.3979	0.4463	-0.1219	0.5136	0.5101	-0.4107	-0.2274	-0.6671	0.29	-0.0803	0.002	0.5311	0.2217	0.5245	-11.7839	29.5527	-50.8959
25	2.067	0.9299	0.8868	4.7384	2.4647	2.9191	-0.2017	0.6024	0.2086	0.1944	0.3014	0.2679	0.4161	0.5669	-0.0647	0.2263	-0.0052	-0.0835	0.4502	0.1579	0.3417	-3.4161	31.8601	-45.257
26	1.4697	-0.401	0.6004	1.8694	2.4647	5.1923	0.2224	0.5567	-0.1411	-0.4131	-0.0285	0.3506	-0.2474	-0.3033	-0.0599	0.2968	0.0161	-0.0802	0.8656	0.2812	0.4317	-7.8669	35.4091	-55.9947
27	0.7032	-0.1309	0.4055	0.79	0.5493	2.1112	0.0901	0.3982	0.094	-0.2114	-0.0013	0.1342	-0.0548	-0.103	0.2872	0.3449	-0.1004	-0.173	0.9653	0.295	0.4262	-4.6186	39.6022	-56.0738
28	2.6884	0.1253	-0.0232	2.7526	0.492	3.7455	-0.3563	-0.5214	-0.4051	0.3422	0.2077	-0.3641	0.3518	0.1292	0.1846	0.2867	0.111	0.0112	0.3259	0.0309	0.3414	0.2489	14.2013	-13.5545
29	3.635	-0.0885	-1.6185	3.2531	0.5998	3.0265	-0.1785	-0.1136	-0.7153	0.255	-0.1667	0.1361	0.3598	-0.1879	0.2832	0.2494	0.0182	0.0733	0.2993	0.0058	0.3192	-9.0347	17.6152	-10.513
30	3.2458	1.3654	-0.0614	1.7149	1.6664	7.09	-0.4579	0.0485	0.0617	0.3124	-0.3129	-0.2217	0.5102	-0.507	0.6004	0.3658	-0.0383	0.0233	0.1928	0.0707	0.4127	-9.3766	11.726	-18.732
31	2.4618	-0.7312	-1.1268	1.2491	-0.676	2.8014	-0.2402	-0.1021	-0.1022	0.2873	-0.1061	0.0311	0.2575	0.0545	0.2998	0.1675	0.058	0.0141	0.2094	0.0008	0.2154	-1.9505	20.7373	-18.4045
32	3.1079	0.1559	1.3114	0.7123	2.0083	5.9098	-0.0225	0.7569	0.9058	-0.4633	0.0906	0.1314	-1.2984	-0.5618	-0.0874	0.4481	0.1371	0.0652	0.57	0.192	0.4723	7.3167	33.6406	-51.5222
33	1.5037	-0.1664	-0.0816	2.4565	-0.3293	1.983	-0.0867	0.6326	0.0296	0.1566	0.1631	0.0951	-0.1449	-0.2323	-0.096	0.1549	0.0054	0.0022	0.3749	0.0253	0.1863	4.2688	27.8685	-40.0555
34	2.3349	0.4402	-0.5802	3.276	-1.4265	3.0265	-0.2485	0.1799	-0.1286	-0.162	-0.009	-0.4501	0.0267	-0.0771	0.2789	0.193	0.0316	0.0291	0.442	-0.0234	0.2961	13.1709	24.6828	-41.9748
35	1.3366	-0.8366	1.4585	2.0944	-0.2802	2.19	0.5065	-0.757	-0.0584	0.6265	-0.0286	0.3035	-0.685	-0.0095	-0.4112	0.6746	0.2236	0.0672	0.9179	0.0642	0.2834	-9.6447	22.4397	1.6541
36	1.4507	0.7831	0.513	2.7187	1.6616	2.1328	0.1083	-0.2392	-0.3929	0.2702	0.0261	-0.3279	0.2377	-0.1021	-0.0878	0.2897	0.0029	-0.0158	0.2664	0.1334	0.3264	41.2034	53.5789	12.3049
37	0.9242	-0.0931	0.0161	0.6881	-0.653	3.0696	-0.1834	0.1412	-0.1618	-0.1072	-0.0771	-0.0395	0.0674	-0.1209	0.2371	0.154	-0.0025	0.0176	0.2235	-0.0316	0.2372	37.971	59.5938	-18.046
38	1.8573	-0.7149	0.4107	1.9124	-0.4381	1.1821	-0.0827	-0.1775	0.1412	0.3387	-0.0443	-0.2408	-0.3342	0.011	0.125	0.3008	-0.0032	-0.0641	0.232	0.0664	0.2291	36.3183	76.1036	12.5255
39	0.6499	1.1239	-0.5482	3.0862	0.4126	2.0947	-0.2379	-0.6646	0.1836	0.3962	0.1882	-0.3972	-0.465	-0.3153	-0.2006	0.4837	-0.0561	-0.1803	0.6524	-0.0396	0.2135	41.7968	80.0357	15.2053
40	1.5481	-0.4613	0.8122	1.2323	-0.6893	2.8486	-0.0089	-0.0132	0.2672	0.1127	-0.0931	-0.0775	-0.2966	-0.0254	0.1449	0.1933	0.0277	-0.0673	0.2851	-0.0119	0.3206	36.4512	75.3967	6.3311
41	3.1758	-0.2771	-0.3679	0.6958	-1.9275	5.7561	-0.2136	0.638	-0.7777	-0.771	0.0154	-0.2168	1.5339	0.1719	0.1138	0.6442	0.0318	0.0474	0.6427	-0.2226	0.3499	25.0042	61.2545	-27.7523
42	1.2423	-0.2467	0.0113	2.0108	0.3248	2.3385	-0.083	0.1252	-0.0311	0.0364	-0.0142	0.2486	0.0612	-0.2525	0.0835	0.1782	0.0146	-0.0252	0.315	-0.0084	0.2542	27.7902	66.3996	-16.1136
43	2.7719	0.787	0.5461	2.5157	0.1354	2.7816	0.0126	0.0389	0.1119	-0.0457	-0.3961	0.7555	0.107	-0.787	0.3643	0.2411	0.0289	-0.0209	0.4862	-0.0699	0.3983	18.9413	69.7722	-17.9897
44	1.2225	-0.7048	-0.7724	1.7642	-1.2504	2.6044	0.2661	-0.4437	-0.1711	0.3502	-0.2032	-0.044	-0.3047	0.2277	0.0515	0.5558	0.0465	-0.1111	0.6163	0.2362	0.3271	41.7467	70.066	26.0834

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'L' and (resid 2 through 49 )
2	X-RAY DIFFRACTION	2	chain 'L' and (resid 50 through 215 )
3	X-RAY DIFFRACTION	3	chain 'H' and (resid 2 through 120 )
4	X-RAY DIFFRACTION	4	chain 'H' and (resid 121 through 135 )
5	X-RAY DIFFRACTION	5	chain 'H' and (resid 136 through 214 )
6	X-RAY DIFFRACTION	6	chain 'M' and (resid 231 through 236 )
7	X-RAY DIFFRACTION	7	chain 'A' and (resid 2 through 104 )
8	X-RAY DIFFRACTION	8	chain 'A' and (resid 105 through 215 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 2 through 16 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 17 through 44 )
11	X-RAY DIFFRACTION	11	chain 'B' and (resid 45 through 74 )
12	X-RAY DIFFRACTION	12	chain 'B' and (resid 75 through 107 )
13	X-RAY DIFFRACTION	13	chain 'B' and (resid 108 through 120 )
14	X-RAY DIFFRACTION	14	chain 'B' and (resid 121 through 135 )
15	X-RAY DIFFRACTION	15	chain 'B' and (resid 136 through 158 )
16	X-RAY DIFFRACTION	16	chain 'B' and (resid 159 through 189 )
17	X-RAY DIFFRACTION	17	chain 'B' and (resid 190 through 214 )
18	X-RAY DIFFRACTION	18	chain 'N' and (resid 231 through 236 )
19	X-RAY DIFFRACTION	19	chain 'C' and (resid 2 through 39 )
20	X-RAY DIFFRACTION	20	chain 'C' and (resid 40 through 104 )
21	X-RAY DIFFRACTION	21	chain 'C' and (resid 105 through 115 )
22	X-RAY DIFFRACTION	22	chain 'C' and (resid 116 through 130 )
23	X-RAY DIFFRACTION	23	chain 'C' and (resid 131 through 152 )
24	X-RAY DIFFRACTION	24	chain 'C' and (resid 153 through 165 )
25	X-RAY DIFFRACTION	25	chain 'C' and (resid 166 through 190 )
26	X-RAY DIFFRACTION	26	chain 'C' and (resid 191 through 200 )
27	X-RAY DIFFRACTION	27	chain 'C' and (resid 201 through 215 )
28	X-RAY DIFFRACTION	28	chain 'D' and (resid 2 through 32 )
29	X-RAY DIFFRACTION	29	chain 'D' and (resid 33 through 74 )
30	X-RAY DIFFRACTION	30	chain 'D' and (resid 75 through 88 )
31	X-RAY DIFFRACTION	31	chain 'D' and (resid 89 through 120 )
32	X-RAY DIFFRACTION	32	chain 'D' and (resid 121 through 135 )
33	X-RAY DIFFRACTION	33	chain 'D' and (resid 136 through 189 )
34	X-RAY DIFFRACTION	34	chain 'D' and (resid 190 through 214 )
35	X-RAY DIFFRACTION	35	chain 'O' and (resid 231 through 236 )
36	X-RAY DIFFRACTION	36	chain 'E' and (resid 2 through 76 )
37	X-RAY DIFFRACTION	37	chain 'E' and (resid 77 through 215 )
38	X-RAY DIFFRACTION	38	chain 'F' and (resid 2 through 58 )
39	X-RAY DIFFRACTION	39	chain 'F' and (resid 59 through 74 )
40	X-RAY DIFFRACTION	40	chain 'F' and (resid 75 through 120 )
41	X-RAY DIFFRACTION	41	chain 'F' and (resid 121 through 135 )
42	X-RAY DIFFRACTION	42	chain 'F' and (resid 136 through 189 )
43	X-RAY DIFFRACTION	43	chain 'F' and (resid 190 through 214 )
44	X-RAY DIFFRACTION	44	chain 'P' and (resid 231 through 236 )

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