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- PDB-7yiw: The Crystal Structure of Human Tissue Nonspecific Alkaline Phosph... -

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Basic information

Entry
Database: PDB / ID: 7yiw
TitleThe Crystal Structure of Human Tissue Nonspecific Alkaline Phosphatase (ALPL) at Acidic pH
ComponentsAlkaline phosphatase, tissue-nonspecific isozyme
KeywordsHYDROLASE / alkaline phosphatase / bone mineralization / catalytic network / hypophosphatasia / structural biology
Function / homology
Function and homology information


phosphoamidase / phosphoamidase activity / phosphoethanolamine phosphatase activity / pyridoxal phosphate metabolic process / response to vitamin B6 / futile creatine cycle / pyridoxal phosphatase activity / developmental process involved in reproduction / ADP phosphatase activity / biomineral tissue development ...phosphoamidase / phosphoamidase activity / phosphoethanolamine phosphatase activity / pyridoxal phosphate metabolic process / response to vitamin B6 / futile creatine cycle / pyridoxal phosphatase activity / developmental process involved in reproduction / ADP phosphatase activity / biomineral tissue development / pyrophosphatase activity / response to macrophage colony-stimulating factor / inhibition of non-skeletal tissue mineralization / cementum mineralization / Post-translational modification: synthesis of GPI-anchored proteins / alkaline phosphatase / alkaline phosphatase activity / response to sodium phosphate / inorganic diphosphate phosphatase activity / phosphate ion homeostasis / endochondral ossification / cellular homeostasis / response to vitamin D / bone mineralization / calcium ion homeostasis / side of membrane / extracellular matrix / response to glucocorticoid / skeletal system development / response to insulin / mitochondrial intermembrane space / mitochondrial membrane / osteoblast differentiation / positive regulation of cold-induced thermogenesis / response to lipopolysaccharide / response to antibiotic / calcium ion binding / ATP hydrolysis activity / extracellular exosome / extracellular region / membrane / plasma membrane
Similarity search - Function
Alkaline phosphatase, active site / Alkaline phosphatase active site. / Alkaline phosphatase / Alkaline phosphatase / Alkaline phosphatase homologues / Alkaline-phosphatase-like, core domain superfamily
Similarity search - Domain/homology
Alkaline phosphatase, tissue-nonspecific isozyme
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.89 Å
AuthorsYu, Y.T. / Yao, D.Q. / Zhang, Q. / Rao, B. / Xia, Y. / Lu, Y. / Qin, A. / Cao, Y.
Funding support China, 1items
OrganizationGrant numberCountry
National Natural Science Foundation of China (NSFC) China
CitationJournal: Nat Commun / Year: 2023
Title: The structural pathology for hypophosphatasia caused by malfunctional tissue non-specific alkaline phosphatase.
Authors: Yating Yu / Kewei Rong / Deqiang Yao / Qing Zhang / Xiankun Cao / Bing Rao / Ying Xia / Yi Lu / Yafeng Shen / Ying Yao / Hongtao Xu / Peixiang Ma / Yu Cao / An Qin /
Abstract: Hypophosphatasia (HPP) is a metabolic bone disease that manifests as developmental abnormalities in bone and dental tissues. HPP patients exhibit hypo-mineralization and osteopenia due to the ...Hypophosphatasia (HPP) is a metabolic bone disease that manifests as developmental abnormalities in bone and dental tissues. HPP patients exhibit hypo-mineralization and osteopenia due to the deficiency or malfunction of tissue non-specific alkaline phosphatase (TNAP), which catalyzes the hydrolysis of phosphate-containing molecules outside the cells, promoting the deposition of hydroxyapatite in the extracellular matrix. Despite the identification of hundreds of pathogenic TNAP mutations, the detailed molecular pathology of HPP remains unclear. Here, to address this issue, we determine the crystal structures of human TNAP at near-atomic resolution and map the major pathogenic mutations onto the structure. Our study reveals an unexpected octameric architecture for TNAP, which is generated by the tetramerization of dimeric TNAPs, potentially stabilizing the TNAPs in the extracellular environments. Moreover, we use cryo-electron microscopy to demonstrate that the TNAP agonist antibody (JTALP001) forms a stable complex with TNAP by binding to the octameric interface. The administration of JTALP001 enhances osteoblast mineralization and promoted recombinant TNAP-rescued mineralization in TNAP knockout osteoblasts. Our findings elucidate the structural pathology of HPP and highlight the therapeutic potential of the TNAP agonist antibody for osteoblast-associated bone disorders.
History
DepositionJul 18, 2022Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jul 19, 2023Provider: repository / Type: Initial release
Revision 1.1Nov 29, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model
Revision 1.2Nov 13, 2024Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature / Item: _pdbx_entry_details.has_protein_modification

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Alkaline phosphatase, tissue-nonspecific isozyme
D: Alkaline phosphatase, tissue-nonspecific isozyme
C: Alkaline phosphatase, tissue-nonspecific isozyme
B: Alkaline phosphatase, tissue-nonspecific isozyme
G: Alkaline phosphatase, tissue-nonspecific isozyme
H: Alkaline phosphatase, tissue-nonspecific isozyme
F: Alkaline phosphatase, tissue-nonspecific isozyme
E: Alkaline phosphatase, tissue-nonspecific isozyme
hetero molecules


Theoretical massNumber of molelcules
Total (without water)455,56772
Polymers443,6758
Non-polymers11,89164
Water18010
1


  • Idetical with deposited unit
  • defined by author
  • Evidence: electron microscopy
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)159.364, 166.525, 181.605
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121

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Components

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Protein , 1 types, 8 molecules ADCBGHFE

#1: Protein
Alkaline phosphatase, tissue-nonspecific isozyme / AP-TNAP / TNS-ALP / TNSALP / Alkaline phosphatase liver/bone/kidney isozyme / Phosphoamidase / ...AP-TNAP / TNS-ALP / TNSALP / Alkaline phosphatase liver/bone/kidney isozyme / Phosphoamidase / Phosphocreatine phosphatase


Mass: 55459.398 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ALPL / Production host: Trichoplusia ni (cabbage looper)
References: UniProt: P05186, alkaline phosphatase, phosphoamidase

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Sugars , 2 types, 32 molecules

#2: Polysaccharide
2-acetamido-2-deoxy-beta-D-glucopyranose-(1-4)-2-acetamido-2-deoxy-beta-D-glucopyranose


Type: oligosaccharide / Mass: 424.401 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
DescriptorTypeProgram
DGlcpNAcb1-4DGlcpNAcb1-ROHGlycam Condensed SequenceGMML 1.0
WURCS=2.0/1,2,1/[a2122h-1b_1-5_2*NCC/3=O]/1-1/a4-b1WURCSPDB2Glycan 1.1.0
[][D-1-deoxy-GlcpNAc]{[(4+1)][b-D-GlcpNAc]{}}LINUCSPDB-CARE
#3: Sugar
ChemComp-NAG / 2-acetamido-2-deoxy-beta-D-glucopyranose / N-acetyl-beta-D-glucosamine / 2-acetamido-2-deoxy-beta-D-glucose / 2-acetamido-2-deoxy-D-glucose / 2-acetamido-2-deoxy-glucose / N-ACETYL-D-GLUCOSAMINE


Type: D-saccharide, beta linking / Mass: 221.208 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Formula: C8H15NO6
IdentifierTypeProgram
DGlcpNAcbCONDENSED IUPAC CARBOHYDRATE SYMBOLGMML 1.0
N-acetyl-b-D-glucopyranosamineCOMMON NAMEGMML 1.0
b-D-GlcpNAcIUPAC CARBOHYDRATE SYMBOLPDB-CARE 1.0
GlcNAcSNFG CARBOHYDRATE SYMBOLGMML 1.0

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Non-polymers , 4 types, 42 molecules

#4: Chemical
ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Mg
#5: Chemical
ChemComp-ZN / ZINC ION


Mass: 65.409 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Zn
#6: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#7: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 10 / Source method: isolated from a natural source / Formula: H2O

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Details

Has ligand of interestN
Has protein modificationY

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.64 Å3/Da / Density % sol: 53.43 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5 / Details: 20% (w/v) PEG3350, 640 mM sodium acetate, pH5.0

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Data collection

DiffractionMean temperature: 77 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SSRF / Beamline: BL19U1 / Wavelength: 0.97853 Å
DetectorType: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: Jan 22, 2021
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97853 Å / Relative weight: 1
ReflectionResolution: 2.89→48.96 Å / Num. obs: 108466 / % possible obs: 99.78 % / Redundancy: 13.3 % / Biso Wilson estimate: 47 Å2 / CC1/2: 0.995 / Rmerge(I) obs: 0.2 / Net I/σ(I): 12.79
Reflection shellResolution: 2.89→2.993 Å / Num. unique obs: 10707 / CC1/2: 0.835

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Processing

Software
NameVersionClassification
PHENIX(1.19.2_4158: ???)refinement
xia2data scaling
PDB_EXTRACT3.27data extraction
HKL-2000data reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1EW2

1ew2


Resolution: 2.89→48.96 Å / SU ML: 0.37 / Cross valid method: THROUGHOUT / σ(F): 1.36 / Phase error: 23.31 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2304 2002 1.85 %
Rwork0.201 --
obs0.2015 108318 99.75 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.89→48.96 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms30673 0 0 10 30683
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00231329
X-RAY DIFFRACTIONf_angle_d0.57242499
X-RAY DIFFRACTIONf_dihedral_angle_d17.2811469
X-RAY DIFFRACTIONf_chiral_restr0.0454765
X-RAY DIFFRACTIONf_plane_restr0.0045525
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.89-2.960.35481370.32817449X-RAY DIFFRACTION99
2.96-3.040.30361480.26997498X-RAY DIFFRACTION100
3.04-3.130.28051410.2467553X-RAY DIFFRACTION100
3.13-3.230.26651410.22887523X-RAY DIFFRACTION100
3.23-3.350.24641420.22957561X-RAY DIFFRACTION100
3.35-3.480.34941380.26897520X-RAY DIFFRACTION100
3.48-3.640.28661360.22347568X-RAY DIFFRACTION100
3.64-3.830.2341490.21297526X-RAY DIFFRACTION100
3.83-4.070.24471440.20397548X-RAY DIFFRACTION99
4.07-4.390.17231410.15747615X-RAY DIFFRACTION100
4.39-4.830.17621410.14637635X-RAY DIFFRACTION100
4.83-5.520.18941490.16387648X-RAY DIFFRACTION100
5.52-6.960.22311440.18827740X-RAY DIFFRACTION100
6.96-48.960.17381510.16937932X-RAY DIFFRACTION99
Refinement TLS params.

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

IDL11 (°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)
10.927-0.01370.14711.14210.50191.70650.0441-0.18120.1630.08630.01980.2274-0.55170.0072-0.03620.26940.02220.09420.3149-0.04980.304328.2974145.3259138.0445
20.29230.29470.21690.76-0.25250.4590.052-0.05850.1082-0.07840.01130.0615-0.1620.0301-0.02360.2779-0.00180.01370.2528-0.03050.247246.9282144.2378123.1784
30.82390.00310.00760.96410.02940.01330.12820.0835-0.0332-0.3373-0.0919-0.0511-0.13950.16530.00390.3350.010.05790.2873-0.02560.248459.1365141.9569106.031
41.01310.4829-0.18350.71430.19610.5924-0.06980.10930.0367-0.14040.0391-0.1627-0.05160.0866-0.0140.2832-0.03520.05310.16820.01060.269767.5028148.6631104.9616
50.7365-0.0988-0.69691.34560.47711.0993-0.1459-0.00050.1628-0.00830.0783-0.2831-0.48580.511-0.03530.4347-0.05940.10210.3101-0.05170.377573.4583160.8205108.4521
61.00050.56180.01060.87630.38060.7233-0.02180.12180.3852-0.1353-0.07050.0142-0.2769-0.0142-0.00750.4559-0.00010.04580.2536-0.03720.347358.0016165.1209108.8961
70.43060.27060.07290.24730.10790.5888-0.0424-0.07050.0459-0.0477-0.0505-0.0555-0.19250.0020.00760.23980.0010.02560.2132-0.04260.242751.7533152.4185124.3715
80.758-0.0871-0.65220.5771-0.27441.68130.0632-0.3747-0.04760.16210.0119-0.0636-0.08260.49310.04640.2872-0.021-0.02040.3859-0.00650.291765.5868138.6673146.5175
90.3547-0.17590.50690.2746-0.40690.51150.0077-0.0307-0.01380.06230.0148-0.0772-0.08840.1401-0.00210.23740.00070.02240.3408-0.04110.242556.3292142.3902130.3876
100.3527-0.24530.19910.9766-0.58451.2681-0.0943-0.20050.0067-0.2630.1410.0364-0.0113-0.3838-0.01180.30020.00260.04580.2236-0.01660.200340.4989138.7934106.2226
110.9667-0.0098-0.00190.660.35420.27740.03330.02170.3130.05770.0277-0.1835-0.14490.0156-0.06110.21140.01110.00280.1765-0.0060.263351.4661104.7986119.4038
120.3342-0.2444-0.15760.74740.03120.69690.0737-0.07260.0496-0.0789-0.0935-0.0138-0.0692-0.1532-0.00040.16530.0001-0.00170.23660.00320.233431.7129104.0666106.1198
130.40240.21230.67751.36710.07031.20320.11460.10680.0447-0.2054-0.0630.14550.0582-0.334-0.0380.21510.0171-0.01610.28740.00820.237911.8499101.275799.3469
140.75160.47790.24220.8117-0.14970.78940.0477-0.00150.1138-0.187-0.06810.3370.028-0.04990.01880.23580.014-0.03460.24080.00480.29318.4023111.546591.4123
151.46750.33830.04721.12950.0330.69430.1060.00640.1256-0.0492-0.13370.1119-0.3411-0.13230.02230.30460.0104-0.07170.3122-0.00330.39739.0961123.764398.2832
160.52490.02140.14840.5325-0.10160.09940.0897-0.03830.0707-0.1798-0.04430.0015-0.035-0.0358-0.02830.28320.01120.01060.22970.02240.28728.8946113.8471101.7843
171.9905-0.0525-0.20720.27290.16610.24410.06280.1898-0.2505-0.4659-0.1361-0.21920.08150.2290.04260.4440.04110.15620.2344-0.00830.340648.3031103.130380.8563
180.6054-0.22960.00940.8630.58820.7058-0.0810.1242-0.0724-0.25590-0.15480.0026-0.1560.05750.25570.0053-0.00450.22690.02140.252535.782104.116594.7916
192.5324-0.2496-0.26391.4114-0.72050.4718-0.1176-0.2876-0.282-0.002-0.060.3591-0.1996-0.0867-0.0430.2091-0.024-0.03660.282-0.02020.244718.25496.5988115.6465
200.5169-0.09970.5880.57660.08160.81030.1425-0.0546-0.1589-0.0095-0.0331-0.09280.1292-0.0647-0.12490.2572-0.00550.00980.19680.02840.262836.783488.5083108.0194
210.9411-0.1453-0.27860.9521-0.00740.73290.08480.0445-0.0428-0.126-0.0229-0.42520.18330.3247-0.04930.31140.0957-0.00340.30590.00960.46566.83285.494108.3554
221.56820.11220.27431.1043-0.04640.24750.18370.0066-0.1442-0.0339-0.1201-0.49750.37120.179-0.02870.33380.07810.02990.39680.03940.570566.199769.052108.8362
230.6095-0.1840.45450.46-0.08050.21140.10950.0642-0.0376-0.2293-0.0719-0.17060.16910.0852-0.0040.33190.04860.04060.2528-0.00320.353946.809779.1381103.6202
241.57360.19380.59490.2126-0.30370.28790.14730.37060.1555-0.7291-0.1551-0.07750.02930.17540.09690.65750.07530.08940.3068-0.01930.312739.219293.36277.6548
250.4611-0.25610.1670.7505-0.01730.88040.08360.0395-0.0664-0.2540.0188-0.1123-0.03490.1689-0.07480.33980.00620.08250.27880.04150.320843.634690.034995.7357
260.9124-0.63390.97941.3783-0.13430.98140.0141-0.13680.34630.10130.1223-0.09510.1686-0.1332-0.16550.2353-0.014-0.03570.24550.05740.287248.376393.9572124.2642
271.5978-0.3331-0.38431.61080.10530.9126-0.22650.1236-0.4288-0.16110.07570.15680.02920.02840.1160.248-0.00130.03260.1696-0.02350.197546.297128.0807107.3714
280.3067-0.20260.02980.4189-0.30930.1164-0.05720.0114-0.17420.1194-0.02850.12690.0358-0.08320.0570.2024-0.00170.01690.2821-0.02230.259441.3978125.0801125.7965
290.4591-0.01750.35290.74320.04550.1453-0.0658-0.32560.03860.3639-0.05110.10190.0295-0.18930.09090.34640.00390.06630.4477-0.05970.32632.803131.7528147.8862
300.46520.20180.250.6025-0.02731.4050.1088-0.2479-0.09920.3131-0.2140.10950.35610.05720.14390.3768-0.02330.0880.5045-0.00840.363734.6288126.9160.691
310.66540.1575-0.46991.06220.27681.12910.1093-0.3889-0.14830.3702-0.05060.04570.2169-0.09730.04180.4635-0.06390.05830.45050.04260.350833.3458112.709156.2887
320.5285-0.4722-0.22671.29940.1591.3756-0.0194-0.2065-0.23070.0899-0.18720.22630.2685-0.27050.0570.3423-0.04180.06780.3947-0.02810.359329.8257107.0987144.8006
330.5493-0.1722-0.33460.11340.15650.36110.0266-0.01-0.17480.0667-0.06620.09060.0193-0.0540.05170.24640.00090.02930.2840.00290.292540.7411118.8606134.5981
340.59110.121-0.43610.59820.3270.57490.0709-0.23120.08530.0376-0.0177-0.302-0.0350.2167-0.02340.2285-0.0007-0.04530.36210.02910.382768.5812127.6655134.7959
350.6598-0.2714-0.00160.25390.31370.56010.0001-0.32380.00860.15710.0684-0.15490.030.0044-0.01910.28180.0378-0.01940.30060.00490.26756.8544126.3386138.7563
361.96161.2461-0.81051.99840.51831.44-0.0203-0.07610.32930.1216-0.07270.4456-0.0471-0.37170.07130.24850.02110.06220.3091-0.03770.317524.8265135.4698130.6218
370.0552-0.2624-0.21550.76330.11190.61040.05260.1114-0.0047-0.2026-0.06920.072-0.0715-0.03060.02430.2884-0.0185-0.03740.2858-0.03910.2322-31.1387130.2545124.2018
381.3267-0.09250.28521.47720.24511.2117-0.1025-0.11050.16410.13240.17980.3643-0.3101-0.13920.03330.2840.0005-0.00710.2732-0.00870.2465-49.2889136.5825147.8922
390.71120.037-0.28460.799-0.34361.66320.04310.1032-0.08580.1012-0.03280.18530.0452-0.2229-0.04540.33960.0327-0.09730.2755-0.03870.3556-58.9851144.1651134.3756
400.6759-0.5159-0.40710.45360.2321.4571-0.06830.21870.0023-0.380.18260.2911-0.22390.0468-0.06450.3480.0331-0.08590.334-0.02170.3332-52.0234148.2831121.5748
41-0.1341-0.05380.06570.61020.11420.73660.07120.1766-0.0272-0.0732-0.09830.0961-0.12120.12720.01020.36930.0355-0.06880.3287-0.03020.2585-42.7882140.44122.5975
420.4694-0.4019-0.2840.75860.26161.44640.09910.0978-0.2752-0.3549-0.03660.31340.12510.0407-0.11130.39850.0257-0.09920.3629-0.07960.4666-44.7018112.1594114.5311
430.6094-0.165-0.00050.4203-0.03280.57640.11470.0467-0.0084-0.1661-0.16320.180.1041-0.17040.03950.3745-0.0177-0.07460.3183-0.02640.3447-43.1163122.9142122.8704
440.4021-0.6514-0.34682.20330.25911.5999-0.0641-0.1617-0.01040.11380.1065-0.0746-0.24520.3363-0.03640.3188-0.03720.00160.2588-0.05660.2894-30.0143139.8016142.5835
450.9322-0.3952-0.40480.49180.33750.3558-0.1119-0.127-0.0306-0.13480.0221-0.02270.02470.17070.05980.3197-0.0446-0.01670.31830.01090.2564-25.4481125.8192142.5459
460.9030.2005-0.24440.6538-0.26120.2377-0.1272-0.0312-0.0719-0.1632-0.02340.12520.03380.17280.08340.22280.0148-0.01890.25720.00090.2217-26.7586115.3674127.7332
470.7595-0.24290.50410.8086-0.4790.82940.03870.2045-0.1936-0.3607-0.0671-0.02080.20220.28140.04730.3920.07710.03770.4655-0.04280.3706-12.9076105.0458112.2326
480.9245-0.6596-0.53410.8459-0.7011.2267-0.02250.0559-0.2302-0.0465-0.09140.00760.18420.07670.11140.40740.0780.06370.4443-0.03380.4382-7.414393.0378124.6719
490.5783-0.70840.01840.31220.00630.49980.0132-0.0231-0.1917-0.1029-0.04750.13780.06410.13530.01940.290.0289-0.00350.2506-0.010.2816-22.9821106.2682133.3499
501.6211-0.3979-0.69420.46070.00521.10540.03740.1718-0.1526-0.4674-0.0740.27150.0521-0.34320.04460.4156-0.0393-0.09310.3684-0.06790.5674-52.0793104.775126.7356
510.88020.07310.18680.67840.09430.5119-0.00860.1361-0.218-0.05660.04820.11540.0528-0.0475-0.03340.2790.0444-0.00570.3314-0.03480.3591-33.9532110.192127.2548
522.1671-1.0303-0.34261.9409-0.24222.6695-0.0729-0.24120.3339-0.3515-0.1228-0.1647-0.09390.2160.19890.2868-0.05080.03630.3811-0.03130.3005-9.6433125.7103122.9557
532.29170.20680.45681.8325-0.66711.5170.00110.24150.1977-0.27240.21660.1080.02190.1306-0.24110.28430.0174-0.020.3237-0.01470.3167-29.7084103.9699155.2987
540.2567-0.144-0.19420.52910.09090.50250.04860.13550.02050.00250.057-0.0192-0.08510.3511-0.10180.2902-0.01010.00570.44110.00660.2837-12.0948117.4723163.9624
550.25950.1188-0.06810.89130.01161.07850.00070.12810.0530.08580.2039-0.167-0.26650.8512-0.21890.3602-0.1367-0.0240.8507-0.00390.43437.0326125.302168.941
560.24830.45210.2710.80960.22020.9225-0.1190.110.2782-0.02950.1618-0.2697-0.39250.4535-0.02670.5664-0.3122-0.02150.83220.00540.47446.6382140.9669166.7763
570.9322-0.0738-0.12320.05870.03930.09370.11340.01180.2854-0.22510.06350.0795-0.36580.6223-0.09970.5001-0.2822-0.00620.84680.03680.4506-0.3091138.964151.2446
580.29510.0230.08290.5774-0.2130.97810.01270.24650.1065-0.11470.0350.0449-0.3360.4078-0.05850.3086-0.10360.03430.488-0.00860.3267-10.0719127.7228157.4653
591.05530.42190.35441.2218-0.09750.61390.0683-0.24530.14850.1615-0.0180.3717-0.26490.0596-0.03590.3628-0.05060.07750.2825-0.0640.3604-29.1127125.7472179.9027
601.08780.04990.08551.07540.1691.28510.0319-0.08520.02440.1111-0.00080.0922-0.15220.2748-0.05360.2733-0.0490.02150.3412-0.03590.3111-17.2495123.7493172.7978
611.81210.4528-0.93320.3997-0.5791.98120.07280.2978-0.2733-0.08710.055-0.62330.33930.4512-0.11320.34890.0770.03520.7604-0.13190.49994.2583108.9374160.5192
620.49080.68750.0631.03510.19560.79530.1422-0.0516-0.07230.2173-0.04080.0010.23060.1355-0.09030.37360.0481-0.03470.2906-0.01090.3095-25.462699.2649174.3254
631.50530.68370.27981.0450.26230.4010.2278-0.3267-0.20220.6166-0.1864-0.08140.48340.0764-0.02070.6644-0.0565-0.09520.4090.06890.4293-31.572784.8672188.2634
640.42410.42030.49561.03710.29150.35190.2039-0.0174-0.06070.3883-0.1482-0.10020.15190.1679-0.02810.3668-0.0083-0.03270.39270.00770.2919-17.5197103.544182.0157
650.87980.54490.46591.16710.01420.51610.0832-0.10270.0060.36-0.13030.12320.10590.1838-0.00450.3559-0.01140.05950.31080.010.2654-21.3165111.0844179.013
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 18 through 44 )
2X-RAY DIFFRACTION2chain 'A' and (resid 45 through 119 )
3X-RAY DIFFRACTION3chain 'A' and (resid 120 through 177 )
4X-RAY DIFFRACTION4chain 'A' and (resid 178 through 226 )
5X-RAY DIFFRACTION5chain 'A' and (resid 227 through 258 )
6X-RAY DIFFRACTION6chain 'A' and (resid 259 through 297 )
7X-RAY DIFFRACTION7chain 'A' and (resid 298 through 400 )
8X-RAY DIFFRACTION8chain 'A' and (resid 401 through 430 )
9X-RAY DIFFRACTION9chain 'A' and (resid 431 through 473 )
10X-RAY DIFFRACTION10chain 'A' and (resid 474 through 501 )
11X-RAY DIFFRACTION11chain 'D' and (resid 18 through 44 )
12X-RAY DIFFRACTION12chain 'D' and (resid 45 through 119 )
13X-RAY DIFFRACTION13chain 'D' and (resid 120 through 177 )
14X-RAY DIFFRACTION14chain 'D' and (resid 178 through 236 )
15X-RAY DIFFRACTION15chain 'D' and (resid 237 through 282 )
16X-RAY DIFFRACTION16chain 'D' and (resid 283 through 400 )
17X-RAY DIFFRACTION17chain 'D' and (resid 401 through 430 )
18X-RAY DIFFRACTION18chain 'D' and (resid 431 through 473 )
19X-RAY DIFFRACTION19chain 'D' and (resid 474 through 499 )
20X-RAY DIFFRACTION20chain 'C' and (resid 18 through 129 )
21X-RAY DIFFRACTION21chain 'C' and (resid 130 through 236 )
22X-RAY DIFFRACTION22chain 'C' and (resid 237 through 282 )
23X-RAY DIFFRACTION23chain 'C' and (resid 283 through 400 )
24X-RAY DIFFRACTION24chain 'C' and (resid 401 through 430 )
25X-RAY DIFFRACTION25chain 'C' and (resid 431 through 473 )
26X-RAY DIFFRACTION26chain 'C' and (resid 474 through 501 )
27X-RAY DIFFRACTION27chain 'B' and (resid 18 through 44 )
28X-RAY DIFFRACTION28chain 'B' and (resid 45 through 99 )
29X-RAY DIFFRACTION29chain 'B' and (resid 100 through 177 )
30X-RAY DIFFRACTION30chain 'B' and (resid 178 through 203 )
31X-RAY DIFFRACTION31chain 'B' and (resid 204 through 258 )
32X-RAY DIFFRACTION32chain 'B' and (resid 259 through 297 )
33X-RAY DIFFRACTION33chain 'B' and (resid 298 through 390 )
34X-RAY DIFFRACTION34chain 'B' and (resid 391 through 430 )
35X-RAY DIFFRACTION35chain 'B' and (resid 431 through 464 )
36X-RAY DIFFRACTION36chain 'B' and (resid 465 through 501 )
37X-RAY DIFFRACTION37chain 'G' and (resid 18 through 129 )
38X-RAY DIFFRACTION38chain 'G' and (resid 130 through 156 )
39X-RAY DIFFRACTION39chain 'G' and (resid 157 through 271 )
40X-RAY DIFFRACTION40chain 'G' and (resid 272 through 299 )
41X-RAY DIFFRACTION41chain 'G' and (resid 300 through 376 )
42X-RAY DIFFRACTION42chain 'G' and (resid 377 through 430 )
43X-RAY DIFFRACTION43chain 'G' and (resid 431 through 473 )
44X-RAY DIFFRACTION44chain 'G' and (resid 474 through 501 )
45X-RAY DIFFRACTION45chain 'H' and (resid 18 through 63 )
46X-RAY DIFFRACTION46chain 'H' and (resid 64 through 129 )
47X-RAY DIFFRACTION47chain 'H' and (resid 130 through 203 )
48X-RAY DIFFRACTION48chain 'H' and (resid 204 through 285 )
49X-RAY DIFFRACTION49chain 'H' and (resid 286 through 400 )
50X-RAY DIFFRACTION50chain 'H' and (resid 401 through 430 )
51X-RAY DIFFRACTION51chain 'H' and (resid 431 through 473 )
52X-RAY DIFFRACTION52chain 'H' and (resid 474 through 501 )
53X-RAY DIFFRACTION53chain 'F' and (resid 18 through 44 )
54X-RAY DIFFRACTION54chain 'F' and (resid 45 through 119 )
55X-RAY DIFFRACTION55chain 'F' and (resid 120 through 178 )
56X-RAY DIFFRACTION56chain 'F' and (resid 179 through 259 )
57X-RAY DIFFRACTION57chain 'F' and (resid 260 through 297 )
58X-RAY DIFFRACTION58chain 'F' and (resid 298 through 377 )
59X-RAY DIFFRACTION59chain 'F' and (resid 378 through 430 )
60X-RAY DIFFRACTION60chain 'F' and (resid 431 through 473 )
61X-RAY DIFFRACTION61chain 'F' and (resid 474 through 500 )
62X-RAY DIFFRACTION62chain 'E' and (resid 18 through 225 )
63X-RAY DIFFRACTION63chain 'E' and (resid 226 through 326 )
64X-RAY DIFFRACTION64chain 'E' and (resid 327 through 400 )
65X-RAY DIFFRACTION65chain 'E' and (resid 401 through 501 )

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