PDB-9iyk: Crystal structure of hSOD1 in C121 space group

ID or keywords:

Entry

Database: PDB / ID: 9iyk

Title

Crystal structure of hSOD1 in C121 space group

Components

Superoxide dismutase [Cu-Zn]

Keywords

OXIDOREDUCTASE / hSOD1 / SOD1 / superoxide dismutase (Cu-Zn)

Function / homology

Function and homology information

action potential initiation / neurofilament cytoskeleton organization / regulation of organ growth / positive regulation of oxidative stress-induced intrinsic apoptotic signaling pathway / protein phosphatase 2B binding / relaxation of vascular associated smooth muscle / response to superoxide / retrograde axonal transport / anterograde axonal transport / peripheral nervous system myelin maintenance ...action potential initiation / neurofilament cytoskeleton organization / regulation of organ growth / positive regulation of oxidative stress-induced intrinsic apoptotic signaling pathway / protein phosphatase 2B binding / relaxation of vascular associated smooth muscle / response to superoxide / retrograde axonal transport / anterograde axonal transport / peripheral nervous system myelin maintenance / regulation of T cell differentiation in thymus / retina homeostasis / auditory receptor cell stereocilium organization / superoxide anion generation / hydrogen peroxide biosynthetic process / myeloid cell homeostasis / regulation of GTPase activity / muscle cell cellular homeostasis / heart contraction / superoxide metabolic process / negative regulation of reproductive process / negative regulation of developmental process / superoxide dismutase / Detoxification of Reactive Oxygen Species / transmission of nerve impulse / superoxide dismutase activity / ectopic germ cell programmed cell death / neuronal action potential / regulation of multicellular organism growth / response to axon injury / ovarian follicle development / positive regulation of phagocytosis / axon cytoplasm / embryo implantation / glutathione metabolic process / dendrite cytoplasm / Gene and protein expression by JAK-STAT signaling after Interleukin-12 stimulation / removal of superoxide radicals / reactive oxygen species metabolic process / thymus development / regulation of mitochondrial membrane potential / positive regulation of superoxide anion generation / determination of adult lifespan / positive regulation of cytokine production / locomotory behavior / sensory perception of sound / placenta development / response to hydrogen peroxide / mitochondrial intermembrane space / small GTPase binding / negative regulation of inflammatory response / regulation of blood pressure / Platelet degranulation / peroxisome / protein-folding chaperone binding / gene expression / response to heat / cytoplasmic vesicle / spermatogenesis / response to ethanol / intracellular iron ion homeostasis / negative regulation of neuron apoptotic process / positive regulation of MAPK cascade / mitochondrial matrix / positive regulation of apoptotic process / response to xenobiotic stimulus / copper ion binding / neuronal cell body / apoptotic process / protein-containing complex / mitochondrion / extracellular space / extracellular exosome / zinc ion binding / extracellular region / nucleoplasm / identical protein binding / nucleus / cytosol / cytoplasm
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.34 Å

Authors

Yapici, I. / DeMirci, H.

Funding support

Turkey, 1items

Citation

Journal: To Be Published
Title: The New Crystal Form of hSOD1
Authors: Yapici, I. / DeMirci, H.

History

Deposition	Jul 30, 2024	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Aug 14, 2024	Provider: repository / Type: Initial release
Revision 1.1	Oct 16, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	9iyk.cif.gz	724.2 KB	Display	PDBx/mmCIF format
PDB format	pdb9iyk.ent.gz	608.2 KB	Display	PDB format
PDBx/mmJSON format	9iyk.json.gz		Tree view	PDBx/mmJSON format
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Validation report

Summary document	9iyk_validation.pdf.gz	12.9 MB	Display	wwPDB validaton report
Full document	9iyk_full_validation.pdf.gz	13 MB	Display
Data in XML	9iyk_validation.xml.gz	77 KB	Display
Data in CIF	9iyk_validation.cif.gz	104.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/iy/9iyk ftp://data.pdbj.org/pub/pdb/validation_reports/iy/9iyk	HTTPS FTP

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Related structure data

Similar structure data	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	#94 - Oct 2007 Superoxide Dismutase similarity (11) #212 - Aug 2017 Glutathione Transferases similarity (1) #233 - May 2019 S-Nitrosylated Hemoglobin similarity (1) #255 - Mar 2021 Cisplatin and DNA similarity (1) #57 - Sep 2004 Catalase similarity (1) #128 - Aug 2010 Interferons similarity (1) #163 - Jul 2013 HIV Capsid similarity (1)

Deposited unit

A: Superoxide dismutase [Cu-Zn]

C: Superoxide dismutase [Cu-Zn]

K: Superoxide dismutase [Cu-Zn]

F: Superoxide dismutase [Cu-Zn]

E: Superoxide dismutase [Cu-Zn]

D: Superoxide dismutase [Cu-Zn]

B: Superoxide dismutase [Cu-Zn]

G: Superoxide dismutase [Cu-Zn]

I: Superoxide dismutase [Cu-Zn]

L: Superoxide dismutase [Cu-Zn]

J: Superoxide dismutase [Cu-Zn]

H: Superoxide dismutase [Cu-Zn]

hetero molecules

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

1

A: Superoxide dismutase [Cu-Zn]

B: Superoxide dismutase [Cu-Zn]

hetero molecules

defined by author&software
Evidence: gel filtration
32.9 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

C: Superoxide dismutase [Cu-Zn]

D: Superoxide dismutase [Cu-Zn]

hetero molecules

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

3

K: Superoxide dismutase [Cu-Zn]

L: Superoxide dismutase [Cu-Zn]

hetero molecules

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

4

F: Superoxide dismutase [Cu-Zn]

E: Superoxide dismutase [Cu-Zn]

hetero molecules

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

5

G: Superoxide dismutase [Cu-Zn]

H: Superoxide dismutase [Cu-Zn]

hetero molecules

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

6

I: Superoxide dismutase [Cu-Zn]

J: Superoxide dismutase [Cu-Zn]

hetero molecules

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

Unit cell

Length a, b, c (Å)	178.190, 138.250, 112.930
Angle α, β, γ (deg.)	90.00, 129.20, 90.00
Int Tables number	5
Space group name H-M	C121

Components on special symmetry positions

ID	Model	Components
1	1	F-339- HOH
2	1	B-343- HOH

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Protein , 1 types, 12 molecules ACKFEDBGILJH

#1: Protein	Superoxide dismutase [Cu-Zn] / Superoxide dismutase 1 / hSod1 Mass: 16183.982 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: SOD1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: P00441, superoxide dismutase

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Non-polymers , 5 types, 526 molecules

#2: Chemical	ChemComp-CU / COPPER (II) ION Mass: 63.546 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: Cu / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 13 / Source method: obtained synthetically / Formula: Zn / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂H₃O₂ / Feature type: SUBJECT OF INVESTIGATION
#5: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: SO₄ / Feature type: SUBJECT OF INVESTIGATION
#6: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 493 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	Y
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: 2.83 Å³/Da / Density % sol: 56.46 %
Crystal grow	Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: Ammonium sulfate, sodium acetate

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: Diamond / Beamline: I03 / Wavelength: 0.98 Å
Detector	Type: DECTRIS EIGER2 XE 16M / Detector: PIXEL / Date: Dec 1, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.98 Å / Relative weight: 1
Reflection	Resolution: 2.34→56.47 Å / Num. obs: 88500 / % possible obs: 99.2 % / Redundancy: 7.13 % / CC_1/2: 0.939 / Net I/σ(I): 9
Reflection shell	Resolution: 2.34→2.38 Å / Num. unique obs: 4366 / CC_1/2: 0.237

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Processing

Software

Name	Version	Classification
PHENIX	(1.20.1_4487: ???)	refinement
xia2		data reduction
xia2		data scaling
PHENIX		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.34→48.92 Å / SU ML: 0.41 / Cross valid method: FREE R-VALUE / σ(F): 0 / Phase error: 33.72 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2632	3831	4.98 %
R_work	0.1981	-	-
obs	0.2014	77004	86.28 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Refinement step

Cycle: LAST / Resolution: 2.34→48.92 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13364	0	55	493	13912

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	14160
X-RAY DIFFRACTION	f_angle_d	0.634	19249
X-RAY DIFFRACTION	f_dihedral_angle_d	13.354	5119
X-RAY DIFFRACTION	f_chiral_restr	0.05	2096
X-RAY DIFFRACTION	f_plane_restr	0.004	2624

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 (%)
2.34-2.37	0.3906	110	0.3547	2022	X-RAY DIFFRACTION	66
2.37-2.4	0.4283	115	0.3668	2192	X-RAY DIFFRACTION	68
2.4-2.43	0.4352	121	0.3595	2140	X-RAY DIFFRACTION	70
2.43-2.47	0.4518	121	0.3457	2286	X-RAY DIFFRACTION	72
2.47-2.51	0.3566	122	0.3303	2318	X-RAY DIFFRACTION	73
2.51-2.54	0.422	129	0.3194	2268	X-RAY DIFFRACTION	74
2.54-2.59	0.4028	122	0.3133	2374	X-RAY DIFFRACTION	76
2.59-2.63	0.3925	130	0.305	2418	X-RAY DIFFRACTION	76
2.63-2.68	0.438	119	0.3203	2325	X-RAY DIFFRACTION	75
2.68-2.73	0.3532	121	0.2992	2436	X-RAY DIFFRACTION	79
2.73-2.79	0.3536	146	0.2981	2598	X-RAY DIFFRACTION	82
2.79-2.85	0.3475	135	0.285	2690	X-RAY DIFFRACTION	86
2.85-2.91	0.3891	144	0.2887	2745	X-RAY DIFFRACTION	87
2.91-2.99	0.3017	146	0.2605	2788	X-RAY DIFFRACTION	90
2.99-3.07	0.3173	146	0.248	2834	X-RAY DIFFRACTION	90
3.07-3.16	0.2838	154	0.2348	2969	X-RAY DIFFRACTION	94
3.16-3.26	0.321	153	0.2228	2966	X-RAY DIFFRACTION	94
3.26-3.37	0.2952	151	0.2238	2989	X-RAY DIFFRACTION	95
3.37-3.51	0.2921	156	0.2171	3008	X-RAY DIFFRACTION	96
3.51-3.67	0.2575	155	0.1945	2993	X-RAY DIFFRACTION	96
3.67-3.86	0.2916	145	0.1756	2971	X-RAY DIFFRACTION	95
3.86-4.1	0.2152	168	0.16	3077	X-RAY DIFFRACTION	98
4.1-4.42	0.1975	162	0.1262	3118	X-RAY DIFFRACTION	99
4.42-4.87	0.1935	163	0.1211	3136	X-RAY DIFFRACTION	99
4.87-5.57	0.1746	162	0.1379	3155	X-RAY DIFFRACTION	100
5.57-7.01	0.2091	165	0.159	3155	X-RAY DIFFRACTION	99
7.02-48.92	0.2022	170	0.1571	3202	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	3.4835	0.8784	2.4496	1.8995	1.7069	5.9285	0.4229	-0.888	0.3914	0.619	-0.2501	0.0905	0.2119	0.1074	-0.3119	0.7154	-0.4235	0.2523	0.5874	-0.3146	0.565	29.9763	-10.7811	37.1723
2	3.0537	-0.7463	-0.419	4.4196	0.0388	2.2727	0.3467	-0.7009	0.4396	0.4875	-0.0259	0.5845	-0.1372	0.1238	-0.3249	0.4833	-0.2576	0.1089	0.4349	-0.1083	0.4183	22.3381	-20.1725	31.7731
3	2.4316	0.1149	0.0037	1.1416	0.3655	1.1933	0.3368	-0.6795	0.0347	0.3918	-0.3277	0.2784	0.0537	0.0635	-0.0013	0.5081	-0.2832	0.1279	0.5379	-0.1359	0.3643	24.3883	-19.8907	32.6954
4	2.3464	-0.1605	-1.4912	3.4254	-0.3678	3.8076	-0.5318	-0.7152	-0.8697	-0.2911	-0.3134	-0.2651	0.7697	1.3532	0.6681	0.6468	0.2713	0.2944	0.8327	0.3848	0.6574	40.8067	-53.2853	26.6947
5	6.22	-0.9463	-0.4777	4.7966	0.6275	3.7251	-0.1985	-0.0984	-0.4442	-0.4708	-0.1716	-0.2552	0.2007	0.5469	0.2738	0.3278	0.0237	0.0115	0.2962	0.0211	0.1941	32.8194	-42.4995	21.1979
6	4.9722	-2.0107	1.3045	6.0095	-3.8837	3.1978	-0.1596	0.2151	-1.5786	-0.8968	-0.2282	-0.2311	1.0643	0.9078	0.3319	0.8399	0.2451	0.4149	0.5974	0.2077	0.8175	40.9319	-54.9711	14.6801
7	2.3381	-0.1025	2.0739	4.8118	-1.1217	5.7457	-0.2295	-0.5633	-0.5106	0.0011	-0.2052	0.0265	0.0206	0.3166	0.357	0.2692	0.1208	0.105	0.4985	0.119	0.2857	33.3886	-44.0873	22.2619
8	4.4498	4.398	-0.1287	4.3769	0.0877	4.3077	0.1067	-0.1475	0.7106	-0.2464	-0.1554	0.4224	-0.5885	0.0191	0.0434	0.4492	0.1358	0.0694	0.4724	0.0398	0.452	59.5772	-43.9416	-10.8143
9	3.8496	0.3578	0.4367	5.449	2.5143	5.4537	-0.3237	-0.6477	0.0431	0.2046	-0.0457	0.1283	-0.1152	-0.262	0.3387	0.2839	0.1587	0.0732	0.4285	0.0545	0.2928	53.5722	-46.7237	-2.8357
10	7.3033	-6.7814	-6.3586	6.2966	5.8891	5.8563	-0.8892	-2.0114	0.5568	2.0367	1.1828	-1.1306	0.4025	1.2174	-0.2709	0.6025	0.1928	-0.0381	0.6795	0.0003	0.4642	65.5405	-41.3064	-1.0267
11	5.2048	-0.8995	0.6075	1.626	1.1161	1.0821	-0.2133	-0.3357	-0.3804	0.2923	0.0312	0.1954	0.2741	-0.0498	0.1613	0.4495	0.1929	0.1045	0.4002	0.1712	0.3967	52.1569	-51.2492	0.4909
12	6.9931	-2.4406	5.0187	1.2596	-1.1643	5.0831	0.1025	0.7164	0.2808	-0.4832	-0.4138	-0.3493	-0.1103	0.3565	0.3016	0.8282	0.4962	0.0935	0.9023	0.1677	0.418	20.5423	-15.0275	-18.8305
13	2.0053	-1.3167	1.3195	3.6561	-2.8395	4.4296	-0.0671	0.0675	0.0824	0.3532	-0.1117	-0.1214	-0.5585	0.0349	0.2079	0.7097	0.3928	-0.024	0.7789	0.1359	0.4574	15.79	-9.9472	-15.4107
14	3.174	1.243	-2.8	8.957	3.0994	4.6606	-0.2638	-0.2766	0.7935	1.3363	0.166	-0.5137	-0.9528	-0.2856	0.0738	1.1573	0.3956	-0.073	0.8059	0.165	0.5481	12.1714	3.194	-9.9255
15	4.7952	-1.7308	2.7292	3.7002	-2.6451	5.0099	0.2272	0.6506	0.3323	-0.0383	-0.1901	-0.3055	-0.2565	0.0912	0.1306	0.6213	0.4574	0.0312	0.6746	0.2486	0.5195	11.2872	-3.2646	-20.0265
16	1.8759	0.7156	2.1087	0.2725	0.8142	2.4712	-0.3293	0.3755	0.7263	-0.2797	-0.2361	-0.1539	-0.4613	0.1355	0.6167	0.9284	0.5222	0.0202	1.1168	0.3676	0.873	18.6545	-5.3842	-24.8437
17	6.5315	-5.4286	3.1309	7.9212	-4.4555	2.5082	-0.6035	-0.6863	1.6144	1.3062	0.0737	-1.2834	-0.7365	0.2384	0.5028	0.9144	0.3325	-0.0932	0.7195	0.1347	0.9872	24.5946	-2.9179	-9.3673
18	3.4697	-1.9725	1.4928	2.4469	-1.3498	1.4289	-0.0445	-0.0792	-0.0858	0.3708	0.1719	0.1773	-0.2816	-0.0915	-0.0742	0.6913	0.5578	0.0646	0.7281	0.291	0.4453	9.3402	-7.9391	-13.836
19	4.8344	-2.391	0.6096	4.0373	-2.2305	2.727	0.073	0.4572	0.1242	-0.0663	-0.2065	-0.0349	-0.6094	-0.3303	0.1083	0.571	0.2941	-0.0467	0.5362	0.0203	0.3666	25.5826	-25.6496	-3.5273
20	5.428	-1.1132	0.6113	2.2574	-1.2614	3.233	0.0933	0.141	-0.2755	0.2169	-0.3949	-0.3196	-0.1349	0.3493	0.2975	0.5563	0.26	-0.0831	0.4555	0.0415	0.4097	33.8794	-30.1108	1.223
21	8.7713	-7.0225	5.5906	9.0554	-6.4917	4.9292	-0.6893	0.0972	2.3312	0.8532	-0.191	-1.7978	-2.4355	0.0494	0.9353	0.8289	0.1484	-0.1175	0.4935	0.0356	0.7169	32.8973	-15.9608	-0.9041
22	6.4809	-4.6071	2.3378	6.0084	-1.7363	0.8493	0.6333	1.1231	-0.0363	-0.4219	-0.6649	-0.0955	-0.2808	-0.1624	0.0011	0.5646	0.307	0.0495	0.7076	0.0756	0.3358	32.755	-31.6208	-7.0262
23	6.217	1.8435	-3.2981	3.4756	-4.3655	5.669	0.2193	-0.8525	-0.1252	0.4569	-0.3796	0.1077	-0.3077	0.3993	0.0583	0.6804	0.1059	0.2592	0.6155	0.3072	0.5287	24.091	-48.048	42.5466
24	0.6955	0.0403	-0.2215	0.6579	-0.5749	1.1739	-0.028	-0.3412	-0.2148	-0.0066	-0.2179	-0.2163	0.1437	0.5019	-0.0315	0.794	0.5061	0.2948	1.5918	1.0109	0.9567	32.018	-58.6854	49.1998
25	0.4086	0.0835	-0.5599	1.374	-1.3173	1.9119	-0.3669	-0.708	-0.6098	0.1993	-0.2783	-0.318	0.4491	0.9461	0.1393	0.8256	0.384	0.2693	1.2308	0.7137	0.7039	27.5029	-57.5793	48.561
26	4.4581	0.6256	0.2873	6.3788	0.1807	2.4507	0.1782	-0.1027	0.0226	0.1389	-0.1823	-0.3208	-0.2387	0.4399	0.0091	0.304	-0.1596	0.0719	0.3757	-0.0525	0.319	44.4201	-13.5867	17.7427
27	3.4447	0.8454	0.1811	4.3787	0.486	1.3124	0.074	-0.2954	0.428	0.1107	-0.0499	-0.4647	-0.2283	0.3344	-0.0151	0.515	-0.3179	0.076	0.5663	-0.1073	0.4757	50.5182	-7.3686	22.1513
28	5.5649	-2.5768	-7.2303	9.3476	2.9909	9.41	0.4277	-1.8994	0.3654	1.3053	-0.1954	-1.0421	0.0637	1.1433	-0.2318	0.6086	-0.3134	-0.0262	0.6493	-0.0711	0.4979	49.3807	-17.7847	28.539
29	2.776	1.8789	-0.3757	2.4571	0.3373	0.8494	0.1517	-0.2945	0.3693	0.0639	0.0636	-0.1235	-0.2474	0.4796	-0.0955	0.654	-0.414	0.1711	0.4574	-0.2322	0.6666	49.7115	-2.3382	22.0484
30	4.3452	2.9715	0.3195	4.3088	0.3945	1.7803	0.0893	0.0788	-1.0021	0.0339	-0.0658	-0.9522	0.1224	0.3013	-0.3335	0.7161	-0.5526	0.0256	0.7243	-0.3215	0.8045	2.5552	-42.0436	25.4798
31	7.8351	3.3794	1.0419	4.9707	1.4269	2.9277	0.3461	-0.8084	-0.8894	0.5164	-0.2548	-0.3235	0.1217	0.0415	-0.0849	0.725	-0.4068	-0.0174	0.6909	-0.0487	0.5909	0.4676	-36.9816	35.2521
32	4.0664	3.3063	3.1185	7.946	5.0697	6.5794	0.3609	-0.6441	-0.6164	0.7744	-0.4925	-0.559	0.2175	-0.3355	0.0661	0.6075	-0.4495	0.0938	0.8928	-0.2376	0.6954	-2.8066	-36.8704	36.8141
33	4.2589	-1.8189	-1.8961	5.4706	-2.8116	9.0299	-0.4013	-0.0894	-0.3477	0.2071	0.1413	0.4346	1.2271	-0.7553	0.2726	1.0048	-0.4537	0.1718	1.2164	-0.1337	0.4356	-2.9995	-21.3634	62.4527
34	5.3849	-2.2272	-1.8576	3.5054	0.9258	2.3212	0.4482	0.0774	0.2623	-0.5385	0.0732	-0.395	-0.1584	-0.2295	-0.5203	0.8994	-0.4079	0.2424	1.0722	-0.1682	0.5049	7.8952	-13.5321	57.3496
35	4.476	-0.1367	-4.7476	2.4005	0.0252	7.0643	-0.3369	-0.2571	-0.2296	-0.0563	0.1837	-0.0693	0.8686	-0.1347	0.1361	0.914	-0.4181	0.2026	1.0351	-0.1873	0.47	5.9921	-17.9017	55.9719
36	5.3414	-0.2829	-0.2746	3.965	1.596	2.8102	-0.1819	-0.862	-0.4695	0.3595	0.1925	-0.4102	0.1904	0.3274	0.1951	0.4961	0.2805	0.1395	0.7241	0.2644	0.5205	75.821	-59.3696	-7.0364
37	4.8238	-0.3861	-0.3042	3.1317	1.1075	2.3704	-0.0644	0.3068	0.2057	-0.1918	-0.253	-0.5232	-0.0862	-0.0301	0.1721	0.4757	0.1836	0.1954	0.5231	0.2398	0.5443	77.1936	-53.484	-19.8284
38	5.8744	-4.8439	-0.923	4.4558	-0.9853	6.7476	-0.1391	-0.216	0.517	-0.0994	-0.3322	-2.2376	-0.2903	0.878	0.4309	0.4982	0.1759	0.1632	0.8179	0.3438	0.8641	87.299	-51.075	-17.6761
39	3.665	-3.7758	0.1055	9.6273	0.2572	3.0799	-0.3922	-0.4435	-0.9603	0.5397	-0.0364	0.2003	0.5426	0.3236	0.4002	0.59	0.3215	0.2876	0.7343	0.3254	0.7922	80.9958	-68.2445	-14.0052
40	7.2507	-7.259	-0.2005	8.1055	1.5773	6.9688	0.0859	0.187	1.7392	-0.1547	0.3292	-1.5547	-0.5709	1.0146	-0.3976	0.3792	0.0758	0.0918	0.6741	0.1028	0.6908	79.5108	-47.7613	-7.8166
41	1.659	-0.441	-0.3774	0.8681	0.4096	0.3576	-0.0906	0.1515	0.1165	-0.2582	-0.1953	-0.3155	-0.0238	0.2568	-0.1294	0.5961	0.3623	0.2099	0.7397	0.4398	0.5122	78.3399	-56.5274	-22.2089
42	5.9081	-0.2807	-3.8697	6.6296	1.2013	2.9643	0.313	-0.0905	1.1124	0.147	0.6709	-0.213	-0.7331	0.8004	-1.0209	0.7499	-0.2183	0.2251	1.101	-0.0956	0.565	1.5348	-4.0789	79.8145
43	6.2662	-0.3688	-3.0183	5.9066	1.3433	8.8718	-0.0112	0.086	0.5029	0.506	0.6562	0.0084	0.3854	0.1152	-0.573	0.7935	-0.2582	0.2795	1.0466	-0.0433	0.493	-4.3671	-9.7977	85.4604
44	5.7684	0.3843	-6.4992	1.5921	0.0999	7.4986	-0.0071	0.7531	0.2601	-0.1708	0.4132	-0.0041	0.4985	0.2726	-0.3373	0.7462	-0.2583	0.1121	0.9369	-0.0807	0.4138	-5.5396	-10.6134	84.2118
45	5.3511	1.7378	0.9177	7.2127	0.2583	5.5506	0.349	-0.3307	-0.5968	0.4169	-0.3115	-0.1636	-0.1654	-0.0439	-0.0229	0.7342	-0.4064	-0.0875	0.5286	-0.121	0.6162	-16.973	-51.2151	27.5619
46	5.0158	0.2571	3.0431	7.0649	-2.3473	8.9029	0.9561	-0.8936	-1.481	0.5441	-0.5524	-0.4221	1.3928	0.0477	-0.4322	1.001	-0.3748	-0.1751	0.7724	0.1796	1.0252	-17.9552	-59.9442	32.6475
47	2.2364	1.9995	0.4301	2.7503	-0.0454	0.4413	-0.3297	0.5634	-0.0221	-0.5902	0.6251	-0.5152	-0.1948	0.507	-0.0249	0.7249	-0.5695	0.2679	0.887	-0.349	1.198	-12.8406	-54.542	16.8349
48	7.8677	7.3997	-4.3623	8.5941	-4.5788	2.8101	0.2327	-0.1924	-0.5555	0.2406	-0.2219	-0.7159	-0.3412	0.6403	0.0029	1.1219	-0.3638	-0.032	1.3624	-0.7476	2.8872	-9.587	-69.4223	17.9276
49	1.0642	-0.8665	-0.9439	1.1061	1.7931	3.4582	0.1262	0.5904	-1.9248	0.1524	0.3837	-1.7137	1.0254	0.2762	-0.5282	0.7865	-0.3503	0.273	0.8235	-0.6172	1.7711	-12.1826	-68.3226	19.4446
50	4.2299	2.8608	1.8338	6.3253	1.4606	3.4994	-0.0864	0.1109	-0.1962	-0.2878	0.0213	0.3613	0.0241	-0.1781	0.0635	0.6618	-0.4342	0.0239	0.621	-0.2018	0.9027	-27.1664	-57.9157	23.0086
51	3.6461	3.6959	2.1559	3.7716	2.0231	2.2991	0.3434	0.2257	-1.7849	0.369	0.2006	-1.9281	0.7284	0.4282	-0.4353	0.9363	-0.3573	-0.1963	0.7337	-0.2353	1.9609	-6.6257	-61.9395	29.1135
52	3.6203	3.0788	3.1028	4.6138	1.7774	3.0243	-0.3862	1.1202	-1.0535	-1.0166	0.7473	-0.8528	0.0364	0.4201	-0.312	1.0085	-0.6623	0.305	0.9818	-0.4812	0.9702	-15.053	-58.8868	14.7693

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 1 through 36 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 37 through 94 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 95 through 153 )
4	X-RAY DIFFRACTION	4	chain 'C' and (resid 1 through 36 )
5	X-RAY DIFFRACTION	5	chain 'C' and (resid 37 through 85 )
6	X-RAY DIFFRACTION	6	chain 'C' and (resid 86 through 101 )
7	X-RAY DIFFRACTION	7	chain 'C' and (resid 102 through 153 )
8	X-RAY DIFFRACTION	8	chain 'K' and (resid 2 through 28 )
9	X-RAY DIFFRACTION	9	chain 'K' and (resid 29 through 101 )
10	X-RAY DIFFRACTION	10	chain 'K' and (resid 102 through 115 )
11	X-RAY DIFFRACTION	11	chain 'K' and (resid 116 through 153 )
12	X-RAY DIFFRACTION	12	chain 'F' and (resid 1 through 22 )
13	X-RAY DIFFRACTION	13	chain 'F' and (resid 23 through 65 )
14	X-RAY DIFFRACTION	14	chain 'F' and (resid 66 through 75 )
15	X-RAY DIFFRACTION	15	chain 'F' and (resid 76 through 93 )
16	X-RAY DIFFRACTION	16	chain 'F' and (resid 94 through 102 )
17	X-RAY DIFFRACTION	17	chain 'F' and (resid 103 through 112 )
18	X-RAY DIFFRACTION	18	chain 'F' and (resid 113 through 153 )
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 1 through 65 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 66 through 101 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 102 through 115 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 116 through 153 )
23	X-RAY DIFFRACTION	23	chain 'D' and (resid -2 through 36 )
24	X-RAY DIFFRACTION	24	chain 'D' and (resid 37 through 85 )
25	X-RAY DIFFRACTION	25	chain 'D' and (resid 86 through 153 )
26	X-RAY DIFFRACTION	26	chain 'B' and (resid -2 through 48 )
27	X-RAY DIFFRACTION	27	chain 'B' and (resid 49 through 101 )
28	X-RAY DIFFRACTION	28	chain 'B' and (resid 102 through 115 )
29	X-RAY DIFFRACTION	29	chain 'B' and (resid 116 through 153 )
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 2 through 36 )
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 37 through 107 )
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 108 through 153 )
33	X-RAY DIFFRACTION	33	chain 'I' and (resid 1 through 36 )
34	X-RAY DIFFRACTION	34	chain 'I' and (resid 37 through 75 )
35	X-RAY DIFFRACTION	35	chain 'I' and (resid 76 through 153 )
36	X-RAY DIFFRACTION	36	chain 'L' and (resid 1 through 36 )
37	X-RAY DIFFRACTION	37	chain 'L' and (resid 37 through 75 )
38	X-RAY DIFFRACTION	38	chain 'L' and (resid 76 through 85 )
39	X-RAY DIFFRACTION	39	chain 'L' and (resid 86 through 101 )
40	X-RAY DIFFRACTION	40	chain 'L' and (resid 102 through 115 )
41	X-RAY DIFFRACTION	41	chain 'L' and (resid 116 through 153 )
42	X-RAY DIFFRACTION	42	chain 'J' and (resid 1 through 48 )
43	X-RAY DIFFRACTION	43	chain 'J' and (resid 49 through 101 )
44	X-RAY DIFFRACTION	44	chain 'J' and (resid 102 through 153 )
45	X-RAY DIFFRACTION	45	chain 'H' and (resid 1 through 22 )
46	X-RAY DIFFRACTION	46	chain 'H' and (resid 23 through 36 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 37 through 65 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 66 through 75 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 76 through 85 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 86 through 101 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 102 through 115 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 116 through 153 )

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