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- PDB-5u2b: Crystal Structure of the ER-alpha Ligand-binding Domain (Y537S) i... -

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Basic information

Entry
Database: PDB / ID: 5u2b
TitleCrystal Structure of the ER-alpha Ligand-binding Domain (Y537S) in Complex with the phenylamino-substituted estrogen, (8R,9S,13S,14S,17S)-13-methyl-17-(phenylamino)-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-3-ol, without a coactivator peptide
ComponentsEstrogen receptor
KeywordsTRANSCRIPTION / protein ligand complex
Function / homology
Function and homology information


regulation of epithelial cell apoptotic process / antral ovarian follicle growth / G protein-coupled estrogen receptor activity / regulation of branching involved in prostate gland morphogenesis / RUNX1 regulates transcription of genes involved in WNT signaling / RUNX1 regulates estrogen receptor mediated transcription / regulation of toll-like receptor signaling pathway / nuclear estrogen receptor activity / prostate epithelial cord arborization involved in prostate glandular acinus morphogenesis / epithelial cell proliferation involved in mammary gland duct elongation ...regulation of epithelial cell apoptotic process / antral ovarian follicle growth / G protein-coupled estrogen receptor activity / regulation of branching involved in prostate gland morphogenesis / RUNX1 regulates transcription of genes involved in WNT signaling / RUNX1 regulates estrogen receptor mediated transcription / regulation of toll-like receptor signaling pathway / nuclear estrogen receptor activity / prostate epithelial cord arborization involved in prostate glandular acinus morphogenesis / epithelial cell proliferation involved in mammary gland duct elongation / prostate epithelial cord elongation / epithelial cell development / negative regulation of smooth muscle cell apoptotic process / uterus development / mammary gland branching involved in pregnancy / vagina development / TFIIB-class transcription factor binding / steroid hormone receptor signaling pathway / androgen metabolic process / cellular response to estrogen stimulus / mammary gland alveolus development / estrogen response element binding / Mitochondrial unfolded protein response (UPRmt) / nuclear receptor-mediated steroid hormone signaling pathway / Nuclear signaling by ERBB4 / RNA polymerase II preinitiation complex assembly / protein localization to chromatin / estrogen receptor signaling pathway / negative regulation of canonical NF-kappaB signal transduction / steroid binding / 14-3-3 protein binding / TFAP2 (AP-2) family regulates transcription of growth factors and their receptors / TBP-class protein binding / nitric-oxide synthase regulator activity / positive regulation of nitric-oxide synthase activity / negative regulation of miRNA transcription / ESR-mediated signaling / positive regulation of DNA-binding transcription factor activity / transcription coregulator binding / transcription corepressor binding / nuclear estrogen receptor binding / negative regulation of DNA-binding transcription factor activity / stem cell differentiation / SUMOylation of intracellular receptors / cellular response to estradiol stimulus / transcription coactivator binding / euchromatin / beta-catenin binding / Nuclear Receptor transcription pathway / response to estrogen / nuclear receptor activity / positive regulation of fibroblast proliferation / male gonad development / Constitutive Signaling by Aberrant PI3K in Cancer / Regulation of RUNX2 expression and activity / sequence-specific double-stranded DNA binding / positive regulation of nitric oxide biosynthetic process / Ovarian tumor domain proteases / response to estradiol / PIP3 activates AKT signaling / ATPase binding / positive regulation of cytosolic calcium ion concentration / DNA-binding transcription activator activity, RNA polymerase II-specific / PI5P, PP2A and IER3 Regulate PI3K/AKT Signaling / regulation of inflammatory response / fibroblast proliferation / phospholipase C-activating G protein-coupled receptor signaling pathway / transcription regulator complex / Estrogen-dependent gene expression / DNA-binding transcription factor activity, RNA polymerase II-specific / Extra-nuclear estrogen signaling / calmodulin binding / chromatin remodeling / RNA polymerase II cis-regulatory region sequence-specific DNA binding / DNA-binding transcription factor activity / negative regulation of gene expression / chromatin binding / regulation of DNA-templated transcription / regulation of transcription by RNA polymerase II / protein kinase binding / chromatin / positive regulation of DNA-templated transcription / enzyme binding / negative regulation of transcription by RNA polymerase II / Golgi apparatus / signal transduction / positive regulation of transcription by RNA polymerase II / protein-containing complex / zinc ion binding / nucleoplasm / identical protein binding / nucleus / membrane / plasma membrane / cytosol / cytoplasm
Similarity search - Function
Estrogen receptor / Oestrogen-type nuclear receptor final C-terminal domain / : / Oestrogen receptor / Oestrogen-type nuclear receptor final C-terminal / Estrogen receptor/oestrogen-related receptor / : / Retinoid X Receptor / Retinoid X Receptor / Nuclear hormone receptor ...Estrogen receptor / Oestrogen-type nuclear receptor final C-terminal domain / : / Oestrogen receptor / Oestrogen-type nuclear receptor final C-terminal / Estrogen receptor/oestrogen-related receptor / : / Retinoid X Receptor / Retinoid X Receptor / Nuclear hormone receptor / Nuclear hormones receptors DNA-binding region signature. / Zinc finger, nuclear hormone receptor-type / Double treble clef zinc finger, C4 type / Nuclear hormone receptors DNA-binding domain profile. / c4 zinc finger in nuclear hormone receptors / Nuclear hormone receptor, ligand-binding domain / Nuclear hormone receptor-like domain superfamily / Ligand-binding domain of nuclear hormone receptor / Nuclear receptor (NR) ligand-binding (LBD) domain profile. / Ligand binding domain of hormone receptors / Zinc finger, NHR/GATA-type / Orthogonal Bundle / Mainly Alpha
Similarity search - Domain/homology
Chem-6WV / Estrogen receptor
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.22 Å
AuthorsNwachukwu, J.C. / Nowak, J. / Carlson, K.E. / Katzenellenbogen, J.A. / Nettles, K.W.
CitationJournal: Mol. Cell / Year: 2017
Title: Structural and Molecular Mechanisms of Cytokine-Mediated Endocrine Resistance in Human Breast Cancer Cells.
Authors: Stender, J.D. / Nwachukwu, J.C. / Kastrati, I. / Kim, Y. / Strid, T. / Yakir, M. / Srinivasan, S. / Nowak, J. / Izard, T. / Rangarajan, E.S. / Carlson, K.E. / Katzenellenbogen, J.A. / Yao, X. ...Authors: Stender, J.D. / Nwachukwu, J.C. / Kastrati, I. / Kim, Y. / Strid, T. / Yakir, M. / Srinivasan, S. / Nowak, J. / Izard, T. / Rangarajan, E.S. / Carlson, K.E. / Katzenellenbogen, J.A. / Yao, X.Q. / Grant, B.J. / Leong, H.S. / Lin, C.Y. / Frasor, J. / Nettles, K.W. / Glass, C.K.
History
DepositionNov 30, 2016Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 26, 2017Provider: repository / Type: Initial release
Revision 1.1Nov 22, 2017Group: Refinement description / Category: software
Revision 1.2Mar 6, 2024Group: Data collection / Database references / Category: chem_comp_atom / chem_comp_bond / database_2
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: Estrogen receptor
B: Estrogen receptor
C: Estrogen receptor
D: Estrogen receptor
E: Estrogen receptor
F: Estrogen receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)177,88212
Polymers175,7976
Non-polymers2,0856
Water12,611700
1
A: Estrogen receptor
B: Estrogen receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)59,2944
Polymers58,5992
Non-polymers6952
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3130 Å2
ΔGint-13 kcal/mol
Surface area19790 Å2
MethodPISA
2
C: Estrogen receptor
D: Estrogen receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)59,2944
Polymers58,5992
Non-polymers6952
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3140 Å2
ΔGint-10 kcal/mol
Surface area19550 Å2
MethodPISA
3
E: Estrogen receptor
F: Estrogen receptor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)59,2944
Polymers58,5992
Non-polymers6952
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2750 Å2
ΔGint-10 kcal/mol
Surface area19590 Å2
MethodPISA
Unit cell
Length a, b, c (Å)60.584, 64.440, 135.406
Angle α, β, γ (deg.)83.11, 75.20, 61.99
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
Estrogen receptor / ER / ER-alpha / Estradiol receptor / Nuclear receptor subfamily 3 group A member 1


Mass: 29299.535 Da / Num. of mol.: 6 / Fragment: ligand-binding domain, UNP residues 125-381 / Mutation: Y537S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ESR1, ESR, NR3A1 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P03372
#2: Chemical
ChemComp-6WV / (8~{R},9~{S},13~{S},14~{S},17~{S})-13-methyl-17-phenylazanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol


Mass: 347.493 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C24H29NO
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 700 / Source method: isolated from a natural source / Formula: H2O

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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: 2.57 Å3/Da / Density % sol: 52.08 % / Mosaicity: 0.422 °
Crystal growTemperature: 294 K / Method: vapor diffusion, hanging drop / pH: 8.3 / Details: 15% PEG 3350, 0.05M MgCl2, 0.067M NaCl, 0.1M Tris

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 23-ID-B / Wavelength: 1.033 Å
DetectorType: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Dec 18, 2010
RadiationMonochromator: Double crystal cryo-cooled Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.033 Å / Relative weight: 1
Reflection twinOperator: -h,-h+k,-l / Fraction: 0.5
ReflectionResolution: 2.22→34.625 Å / Num. obs: 84041 / % possible obs: 98 % / Redundancy: 2 % / Rmerge(I) obs: 0.044 / Net I/σ(I): 10.7
Reflection shellResolution: 2.22→2.26 Å / Redundancy: 2 % / Rmerge(I) obs: 0.396 / % possible all: 96.9

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Processing

Software
NameVersionClassification
PHENIX1.10.1_2155refinement
HKL-2000data scaling
PDB_EXTRACT3.2data extraction
HKL-2000data reduction
PHENIXphasing
DENZOdata reduction
SCALEPACKdata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.22→34.63 Å / Cross valid method: THROUGHOUT / σ(F): 0 / Phase error: 29.01
RfactorNum. reflection% reflection
Rfree0.229 2047 2.44 %
Rwork0.201 --
obs0.217 84041 97.8 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 51.95 Å2
Refinement stepCycle: LAST / Resolution: 2.22→34.63 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms10767 0 133 700 11600
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00211131
X-RAY DIFFRACTIONf_angle_d0.51815075
X-RAY DIFFRACTIONf_dihedral_angle_d17.8134044
X-RAY DIFFRACTIONf_chiral_restr0.0331802
X-RAY DIFFRACTIONf_plane_restr0.0031862
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.2234-2.2790.41421400.37375546X-RAY DIFFRACTION91
2.279-2.34060.421410.34025843X-RAY DIFFRACTION95
2.3406-2.40940.33251420.32855821X-RAY DIFFRACTION95
2.4094-2.48720.3511420.30965838X-RAY DIFFRACTION95
2.4872-2.5760.37321400.28485863X-RAY DIFFRACTION96
2.576-2.67910.30221380.26835907X-RAY DIFFRACTION96
2.6791-2.80090.28991500.25645857X-RAY DIFFRACTION96
2.8009-2.94840.29811410.23695845X-RAY DIFFRACTION96
2.9484-3.13290.27471360.22335899X-RAY DIFFRACTION96
3.1329-3.37450.20271430.20995937X-RAY DIFFRACTION96
3.3745-3.71340.19331470.18835865X-RAY DIFFRACTION96
3.7134-4.24920.22571490.1675940X-RAY DIFFRACTION96
4.2492-5.34770.1711460.16095960X-RAY DIFFRACTION97
5.3477-28.44820.24841450.19015899X-RAY DIFFRACTION96
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)
17.2141-0.85364.76675.2262-2.3368.61130.69830.6171-0.3947-0.3012-0.0022-0.01861.06140.2169-0.58340.3160.0227-0.08110.4161-0.06550.3027-4.62720.0407-5.7716
25.6141-1.34934.46510.3373-1.02743.92130.6679-0.1664-0.84230.41510.3022-0.63011.10690.4022-0.980.72740.2717-0.32070.5394-0.1590.643318.6636-5.127915.4854
36.7626-1.26494.02290.7041-1.24272.90630.13190.17090.07130.30510.1531-0.46650.67310.7405-0.32560.45640.2424-0.1310.5886-0.12370.390517.22362.23119.1641
41.90960.60510.18691.28040.33834.51620.11490.33230.05550.13210.2642-0.11660.16820.0171-0.35410.18170.0974-0.01350.3892-0.05160.25787.68968.00043.1288
53.9748-1.26971.90781.0484-0.29383.22220.2091-0.4786-0.83670.39820.17-0.02110.97210.0316-0.42820.83690.1143-0.24660.51170.09040.476410.4547-3.067822.4433
63.34021.04261.88753.84930.37217.12050.292-0.7041-0.34090.77030.1539-0.38220.531-0.1668-0.41740.54470.1162-0.11890.48450.0140.27719.35386.750425.4388
74.83420.47460.18144.2825-2.06347.60650.0934-0.0027-0.0079-0.00160.02250.25240.3694-0.4486-0.12430.1730.0401-0.01870.326-0.04490.1877-4.41188.30782.6231
85.53871.4729-0.48693.5870.15192.83850.0702-0.38790.09780.47120.1155-0.19990.1575-0.3361-0.18370.29130.044-0.00250.42230.00850.14470.88412.079515.2982
94.8688-2.9894-1.35446.9427-1.09264.3390.1892-0.0110.50370.42610.1446-1.1535-0.09761.1291-0.31990.25250.0646-0.02590.8004-0.12440.436121.050714.36967.2406
102.03560.42910.10874.9559-1.46382.2634-0.3216-0.33510.180.62310.1161-0.1074-0.3789-0.82990.16590.44010.1961-0.03790.8851-0.24350.4958-13.887232.486319.1625
111.302-1.04310.27623.2248-0.38440.6297-0.4577-0.35690.66670.51930.0238-0.4576-0.7508-0.63110.29530.78220.2708-0.29380.6961-0.31190.4089-3.19237.298221.3441
121.94041.5276-1.93731.92750.19287.3684-0.0964-0.5670.39990.21930.24930.2894-0.1598-0.5427-0.05710.38040.214-0.07520.6114-0.12730.2729-5.051928.499318.5713
139.792-4.13232.65416.31811.09795.1366-0.55670.98661.8385-0.429-0.3095-1.7919-1.30310.72680.86450.6523-0.0746-0.1340.65470.33171.12884.944139.73034.6197
149.54186.13734.26936.73843.08064.5876-0.03610.740.3403-0.317-0.1157-0.2179-0.0923-0.13220.14750.29060.11440.06710.44730.05370.2849-1.167527.6512.8027
150.59710.2535-0.17441.09370.75491.6127-0.1677-0.38110.00930.6191-0.0660.06290.005-0.62350.12210.25370.08380.12531.0228-0.06380.1994-14.342718.521616.0944
161.7412-0.65770.03472.61370.65142.8401-0.1036-0.24310.35850.44690.2737-0.5638-0.2552-0.0389-0.16630.33280.1347-0.05340.4655-0.08910.26512.482925.492715.1947
175.77551.03894.02312.15221.06146.16930.5236-0.2212-0.4718-0.3582-0.05690.27741.1504-0.4346-0.46530.4902-0.0826-0.1460.38660.10110.380518.3471-0.5548-19.9269
183.25080.11061.01732.575-0.15194.91830.19790.3684-0.3204-0.70710.2340.20360.5227-0.1451-0.4180.3752-0.0198-0.10370.40160.00160.290220.44845.4123-28.4014
194.84340.67890.65671.7081-1.2721.90550.17080.0012-0.2588-0.17950.085-0.03130.30320.448-0.25760.24370.1468-0.03150.4417-0.02130.214434.08317.4031-16.8162
208.9699-1.2563-0.28643.0529-0.10993.7365-0.01510.0486-0.0551-0.28610.18250.38950.0713-0.1802-0.20180.30380.0252-0.04090.37370.01130.177521.484112.7174-26.0704
212.2793-0.0716-0.52971.76840.54111.51630.10610.63250.013-0.82140.354-0.39910.07330.4702-0.25090.5393-0.20150.2291.41650.06280.38451.281522.5496-36.4713
222.1470.74580.33833.46630.80914.8489-0.57650.81860.7747-0.46070.10020.2898-0.81440.48630.35550.4582-0.1599-0.15140.58390.18790.342433.653533.5053-31.6272
238.0574.2143-3.06527.37373.34482.0011-0.6353-0.07681.0984-0.1456-0.18391.7888-1.5915-1.7780.77570.63430.2968-0.09750.762-0.13680.741819.116437.9176-17.7678
247.2337-2.15891.53727.7055-0.62947.2118-0.3036-0.22890.25340.55560.09650.1736-0.43010.25430.22830.3293-0.0094-0.01120.3908-0.06220.159130.481527.7473-16.331
251.80980.1008-0.13522.86770.04251.2555-0.21280.77030.0464-0.5671-0.02570.3838-0.21220.7390.10690.26430.03020.09080.81780.024-0.008438.082119.3064-27.5734
263.0596-0.1927-1.05534.36141.35021.9482-0.26221.23821.2755-0.40820.1513-0.032-0.4454-0.3630.14950.5668-0.0429-0.20311.00450.32410.636519.922532.5688-38.6446
271.87131.45733.00825.46281.99944.8108-0.2955-0.28270.35131.56090.2325-0.82940.0715-0.16450.09570.5328-0.31160.10440.8104-0.08760.525921.686536.71471.1622
283.2764-0.2968-0.00843.0706-0.52532.83980.10360.3336-0.22990.0127-0.0873-0.3467-0.14160.0295-0.01860.28350.0137-0.02440.68560.010.31316.494627.387363.5726
291.83020.5357-0.15714.10020.21893.4619-0.0864-0.51310.42620.64250.05860.1618-0.2497-0.40050.07310.58380.0911-0.05660.7275-0.11310.33079.387644.197566.7043
301.06160.50820.28123.18250.68230.57820.12550.0275-0.09260.3856-0.1149-0.1035-0.1657-0.2178-0.01190.5070.069-0.02020.801-0.01610.24547.596930.477161.4964
312.0026-3.44544.48616.71611.33422.0041-0.20170.82160.8295-0.10910.5516-0.6933-1.3086-0.189-0.41040.64680.05250.00890.5760.18580.57452.864449.559936.4479
324.63914.9665-3.80936.1905-4.53423.3643-0.25690.45440.58110.09070.58680.3704-0.858-1.1006-0.30270.73970.1801-0.06250.7297-0.03590.4193-8.95350.408643.7275
330.3442-0.19810.0040.1102-0.0084-0.00760.00610.268-0.1662-0.02890.086-0.3624-0.0749-0.4573-0.0460.4640.19850.07971.4855-0.09810.8781-20.967634.338748.0603
343.95084.2284-1.91416.7894-1.90642.7275-0.23421.03910.23070.1950.67330.4819-0.1437-1.1-0.44560.36140.1202-0.03291.0372-0.02110.3751-14.958929.94845.4784
350.93090.3416-1.24032.07750.58282.30360.0364-0.53740.16150.0963-0.0270.3408-0.3265-0.5544-0.04270.42670.20870.01041.0735-0.02630.3439-10.326334.043450.9801
362.12441.7909-0.85565.9988-3.43462.00130.189-0.738-0.02270.359-0.32440.35550.0286-0.30460.16260.7261-0.00670.03391.34810.0080.3612-12.874230.126265.8627
375.08551.41330.0683.77420.1485.079-0.3479-0.19990.04130.11270.29070.329-0.8902-0.03110.07570.62410.2064-0.080.7267-0.03090.2723-3.358342.03550.9176
381.26390.69880.29683.05271.23164.8383-0.0414-0.1870.18430.0587-0.05770.1539-0.8686-0.2510.10690.40390.1518-0.04580.6406-0.01940.2803-0.091341.342954.9386
392.7742-1.23662.68666.7326-1.88615.54440.42060.0805-0.3061-0.447-0.39070.4090.9767-0.7965-0.04630.49-0.1276-0.03720.8647-0.01310.3169-7.218119.084946.3353
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'A' AND (RESID 299 THROUGH 321 )
2X-RAY DIFFRACTION2CHAIN 'A' AND (RESID 322 THROUGH 338 )
3X-RAY DIFFRACTION3CHAIN 'A' AND (RESID 339 THROUGH 363 )
4X-RAY DIFFRACTION4CHAIN 'A' AND (RESID 364 THROUGH 394 )
5X-RAY DIFFRACTION5CHAIN 'A' AND (RESID 395 THROUGH 411 )
6X-RAY DIFFRACTION6CHAIN 'A' AND (RESID 412 THROUGH 437 )
7X-RAY DIFFRACTION7CHAIN 'A' AND (RESID 438 THROUGH 496 )
8X-RAY DIFFRACTION8CHAIN 'A' AND (RESID 497 THROUGH 528 )
9X-RAY DIFFRACTION9CHAIN 'A' AND (RESID 529 THROUGH 548 )
10X-RAY DIFFRACTION10CHAIN 'B' AND (RESID 304 THROUGH 341 )
11X-RAY DIFFRACTION11CHAIN 'B' AND (RESID 342 THROUGH 363 )
12X-RAY DIFFRACTION12CHAIN 'B' AND (RESID 364 THROUGH 404 )
13X-RAY DIFFRACTION13CHAIN 'B' AND (RESID 405 THROUGH 421 )
14X-RAY DIFFRACTION14CHAIN 'B' AND (RESID 422 THROUGH 438 )
15X-RAY DIFFRACTION15CHAIN 'B' AND (RESID 439 THROUGH 496 )
16X-RAY DIFFRACTION16CHAIN 'B' AND (RESID 497 THROUGH 548 )
17X-RAY DIFFRACTION17CHAIN 'C' AND (RESID 300 THROUGH 363 )
18X-RAY DIFFRACTION18CHAIN 'C' AND (RESID 364 THROUGH 437 )
19X-RAY DIFFRACTION19CHAIN 'C' AND (RESID 438 THROUGH 496 )
20X-RAY DIFFRACTION20CHAIN 'C' AND (RESID 497 THROUGH 549 )
21X-RAY DIFFRACTION21CHAIN 'D' AND (RESID 304 THROUGH 321 )
22X-RAY DIFFRACTION22CHAIN 'D' AND (RESID 322 THROUGH 411 )
23X-RAY DIFFRACTION23CHAIN 'D' AND (RESID 412 THROUGH 421 )
24X-RAY DIFFRACTION24CHAIN 'D' AND (RESID 422 THROUGH 438 )
25X-RAY DIFFRACTION25CHAIN 'D' AND (RESID 439 THROUGH 528 )
26X-RAY DIFFRACTION26CHAIN 'D' AND (RESID 529 THROUGH 550 )
27X-RAY DIFFRACTION27CHAIN 'E' AND (RESID 306 THROUGH 338 )
28X-RAY DIFFRACTION28CHAIN 'E' AND (RESID 339 THROUGH 438 )
29X-RAY DIFFRACTION29CHAIN 'E' AND (RESID 439 THROUGH 496 )
30X-RAY DIFFRACTION30CHAIN 'E' AND (RESID 497 THROUGH 548 )
31X-RAY DIFFRACTION31CHAIN 'F' AND (RESID 302 THROUGH 311 )
32X-RAY DIFFRACTION32CHAIN 'F' AND (RESID 312 THROUGH 322 )
33X-RAY DIFFRACTION33CHAIN 'F' AND (RESID 323 THROUGH 341 )
34X-RAY DIFFRACTION34CHAIN 'F' AND (RESID 342 THROUGH 363 )
35X-RAY DIFFRACTION35CHAIN 'F' AND (RESID 364 THROUGH 411 )
36X-RAY DIFFRACTION36CHAIN 'F' AND (RESID 412 THROUGH 437 )
37X-RAY DIFFRACTION37CHAIN 'F' AND (RESID 438 THROUGH 468 )
38X-RAY DIFFRACTION38CHAIN 'F' AND (RESID 469 THROUGH 529 )
39X-RAY DIFFRACTION39CHAIN 'F' AND (RESID 530 THROUGH 548 )

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