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- PDB-6yrm: Transaldolase variant T30A from T. acidophilum in complex with D-... -

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Basic information

Entry
Database: PDB / ID: 6yrm
TitleTransaldolase variant T30A from T. acidophilum in complex with D-fructose 6-phosphate Schiff-base intermediate
ComponentsProbable transaldolase
KeywordsTRANSFERASE / ALPHA-BETA BARREL / CONFORMATIONAL SELECTION / DOMAIN SWAPPING / TIM BARREL / SCHIFF BASE / Large-scale motions / Substrate binding / rate-determining product release
Function / homology
Function and homology information


transaldolase / transaldolase activity / aldehyde-lyase activity / pentose-phosphate shunt / carbohydrate metabolic process / cytoplasm
Similarity search - Function
Transaldolase type 3B, putative / Transaldolase type 3B/Fructose-6-phosphate aldolase / Transaldolase/Fructose-6-phosphate aldolase, archaeal/bacterial / Transaldolase active site. / Transaldolase, active site / Transaldolase signature 1. / Transaldolase/Fructose-6-phosphate aldolase / Transaldolase/Fructose-6-phosphate aldolase / Aldolase-type TIM barrel
Similarity search - Domain/homology
ACETATE ION / FRUCTOSE -6-PHOSPHATE / Probable transaldolase
Similarity search - Component
Biological speciesThermoplasma acidophilum (acidophilic)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.7 Å
AuthorsSautner, V. / Klaus, M. / Tittmann, K.
CitationJournal: To Be Published
Title: Large-scale motions underlie physical but not chemical steps in transaldolase mechanism: Substrate binding by conformational selection and rate-determining product release
Authors: Sautner, V. / Lietzow, T.H. / Klaus, M. / Funk, L.M. / Tittmann, K.
History
DepositionApr 20, 2020Deposition site: PDBE / Processing site: PDBE
Revision 1.0May 12, 2021Provider: repository / Type: Initial release
Revision 1.1Jan 24, 2024Group: 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

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Probable transaldolase
B: Probable transaldolase
C: Probable transaldolase
D: Probable transaldolase
E: Probable transaldolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)124,50421
Polymers122,3235
Non-polymers2,18216
Water9,332518
1
A: Probable transaldolase
B: Probable transaldolase
C: Probable transaldolase
D: Probable transaldolase
E: Probable transaldolase
hetero molecules

A: Probable transaldolase
B: Probable transaldolase
C: Probable transaldolase
D: Probable transaldolase
E: Probable transaldolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)249,00842
Polymers244,64510
Non-polymers4,36332
Water18010
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation3_555-x,y,-z+1/21
Buried area53120 Å2
ΔGint-381 kcal/mol
Surface area74930 Å2
MethodPISA
Unit cell
Length a, b, c (Å)148.600, 172.270, 99.950
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number20
Space group name H-MC2221
Components on special symmetry positions
IDModelComponents
11C-303-

GOL

21C-304-

ACT

31C-304-

ACT

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Components

#1: Protein
Probable transaldolase


Mass: 24464.518 Da / Num. of mol.: 5
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Thermoplasma acidophilum (strain ATCC 25905 / DSM 1728 / JCM 9062 / NBRC 15155 / AMRC-C165) (acidophilic)
Strain: ATCC 25905 / DSM 1728 / JCM 9062 / NBRC 15155 / AMRC-C165
Gene: tal, Ta0616 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9HKI3, transaldolase
#2: Chemical
ChemComp-F6R / FRUCTOSE -6-PHOSPHATE


Mass: 260.136 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C6H13O9P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C3H8O3
#4: Chemical
ChemComp-ACT / ACETATE ION


Mass: 59.044 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C2H3O2
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 518 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.61 Å3/Da / Density % sol: 52.96 %
Crystal growTemperature: 293 K / Method: vapor diffusion, hanging drop
Details: 188 mM ammonium acetate (pH 4.4), 10% (w/v) PEG 6000, and 25% (v/v) glycerol

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: PETRA III, EMBL c/o DESY / Beamline: P14 (MX2) / Wavelength: 0.9793 Å
DetectorType: DECTRIS EIGER X 16M / Detector: PIXEL / Date: Aug 23, 2017
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9793 Å / Relative weight: 1
ReflectionResolution: 1.7→49.027 Å / Num. obs: 139170 / % possible obs: 99.2 % / Redundancy: 6.781 % / Biso Wilson estimate: 34.81 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.053 / Rrim(I) all: 0.057 / Χ2: 1.025 / Net I/σ(I): 17.22 / Num. measured all: 943694 / Scaling rejects: 145
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
1.7-1.86.9292.4351.13216890.4342.6398.9
1.8-1.96.881.2212.13173450.7231.3298.8
1.9-26.8320.6713.65140670.8950.72698.9
2-2.56.8350.17911.59416710.9910.19499.5
2.5-36.7290.06325.88185680.9980.06899.8
3-56.5290.0347.38201060.9990.03299.2
5-106.5880.02464.0849900.9990.02699.3
10-205.6930.02166.436520.9990.02497.3
20-504.2560.02255.42820.9980.02578.8

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Processing

Software
NameVersionClassification
XSCALEdata scaling
PHENIX1.13_2998refinement
PDB_EXTRACT3.25data extraction
XDSdata reduction
PHENIXphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3S0C
Resolution: 1.7→49.027 Å / SU ML: 0.25 / Cross valid method: THROUGHOUT / σ(F): 1.33 / Phase error: 25.14
RfactorNum. reflection% reflection
Rfree0.205 6957 5 %
Rwork0.1744 --
obs0.1759 139112 99.17 %
Solvent computationShrinkage radii: 1.1 Å / VDW probe radii: 1.3 Å
Displacement parametersBiso max: 158.31 Å2 / Biso mean: 52.9923 Å2 / Biso min: 24.92 Å2
Refinement stepCycle: final / Resolution: 1.7→49.027 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8585 0 143 519 9247
Biso mean--43.84 50.86 -
Num. residues----1115
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection Rwork% reflection obs (%)
1.7-1.71930.3912300.3529435898
1.7193-1.73950.34712270.3309430799
1.7395-1.76080.37952310.3265437799
1.7608-1.7830.3542290.3198435499
1.783-1.80650.36362290.3054436299
1.8065-1.83130.32042270.2913432899
1.8313-1.85740.32392290.2854434599
1.8574-1.88510.30922300.2654437399
1.8851-1.91460.3012280.264433399
1.9146-1.9460.32322310.2864437699
1.946-1.97960.31312280.2679434299
1.9796-2.01560.31382310.2461437999
2.0156-2.05430.28962310.2301438499
2.0543-2.09630.25182310.20484403100
2.0963-2.14180.24272310.2047438599
2.1418-2.19170.22612310.1925439499
2.1917-2.24650.25242310.18664375100
2.2465-2.30720.20752330.18274433100
2.3072-2.37510.20552340.17534445100
2.3751-2.45180.23942320.18034412100
2.4518-2.53940.19632330.17244433100
2.5394-2.6410.22182350.17284452100
2.641-2.76120.23012330.18744433100
2.7612-2.90680.22072340.1764441100
2.9068-3.08890.20062330.1775443899
3.0889-3.32730.21712330.1699441899
3.3273-3.66210.1862330.1586443499
3.6621-4.19170.14872360.1376448499
4.1917-5.28020.14572390.13084530100
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
16.5099-1.25121.35647.76793.77932.6703-0.12850.4309-0.9313-0.09520.0028-0.02271.5909-0.49730.12091.0271-0.15940.19840.4862-0.11430.57073.9409-73.0795-0.6367
23.64420.08161.69763.52642.92345.2941-0.37230.4514-1.1398-0.71470.1263-0.53741.99150.302-0.04811.12440.02370.26530.5784-0.17170.737811.6568-73.245-8.2078
32.4570.4017-0.71883.92720.2765.3649-0.16490.5012-0.5105-0.617-0.0667-0.28080.6928-0.16350.22520.4986-0.00150.10690.5177-0.15940.367412.1744-60.0711-14.6416
45.05020.12626.79938.06121.93299.7371-0.03250.77940.2728-0.67170.1897-0.2964-0.930.154-0.15610.5669-0.01680.11060.587-0.02750.369612.8937-49.398-14.9013
52.74050.0484-0.90575.6044-0.09072.0866-0.06120.2896-0.0969-0.2278-0.0011-0.02610.1233-0.08140.06490.2628-0.01620.02760.3407-0.05170.28039.5974-51.8695-5.2982
64.5226-3.40151.86195.2352-3.01382.2819-0.0413-0.0673-0.1380.02780.06380.017-0.09720.0411-0.03870.2408-0.01810.01680.3153-0.05850.31289.6954-50.72948.1599
70.48180.9115-1.08935.7594-3.2373.8112-0.07890.0181-0.1749-0.06090.036-0.02290.1852-0.08130.0170.2112-0.02580.00910.3126-0.06790.34814.5269-57.41176.5199
83.22281.7636-4.7771.0769-2.33568.3266-0.5453-0.1111-0.6343-0.5855-0.0143-0.18921.31660.25150.54610.4471-0.01560.03870.3467-0.08830.45123.5994-68.99028.055
93.85093.57251.62613.33570.8695.04040.1642-0.8634-0.9325-0.1721-0.14530.9341.2531-0.7293-0.07810.9063-0.1048-0.03550.55060.02671.1806-13.8723-85.352521.4309
107.13050.4801-3.5788.05370.51785.3870.25490.4391-0.2023-0.6175-0.3135-0.62820.26390.58450.06020.47970.07680.05950.51320.04350.298318.0603-33.2651-10.915
112.79470.36080.54984.7370.25346.48870.15220.70240.3451-0.7062-0.2696-0.6641-0.47590.70320.0710.60380.05920.16510.65680.14320.438919.9572-23.057-13.9593
123.0015-0.5752-0.05890.7443-0.54252.95890.33660.71780.5373-0.464-0.23410.1262-0.7177-0.1296-0.09890.76120.05110.07990.51210.15370.38198.2166-15.6279-11.1454
135.4436-0.77710.67863.42120.06227.69370.3205-0.14120.9561-0.6587-0.26660.4718-1.1834-0.3934-0.10380.74020.1330.03680.46630.12430.51530.3514-10.8816-4.093
143.5681-0.0745-0.65322.97950.73011.17730.1440.35450.03-0.4732-0.08470.1444-0.3633-0.104-0.07620.49120.04850.01440.30730.03320.29213.3273-20.0333-0.4062
155.37680.6999-0.03492.2370.33890.74350.3013-0.1332-0.07090.028-0.1417-0.1479-0.11950.0467-0.09340.3861-0.01270.01050.2834-0.00220.26656.6414-27.526410.1218
165.3723-3.7289-1.95264.31130.91871.82680.20590.20570.0995-0.2825-0.1203-0.0172-0.15870.1059-0.07420.3034-0.0356-0.00370.2635-0.00380.22298.5694-32.34993.525
173.48920.60240.74918.5959-4.1073.48280.3440.48170.0696-0.6809-0.5808-1.09060.06970.5510.23050.34060.0040.04090.3818-0.02310.263717.6103-37.6142-2.202
186.00610.13682.34694.98333.73037.4633-0.02731.255-1.0265-0.22960.0575-0.44231.23850.7373-0.14630.64860.07020.15110.7608-0.15580.660224.2219-63.375-7.729
197.22650.62280.22368.88670.99333.2062-0.13780.67510.7203-0.4470.1005-0.3347-0.3790.27330.02660.73880.08130.00780.40090.15030.4661-8.0873-5.06978.3053
202.3894-1.20451.03025.2242-2.11491.0625-0.1272-0.11210.77410.1530.0406-0.0023-1.37970.10110.11491.04130.1439-0.01110.36010.05470.5952-15.75691.543412.569
214.0123-0.3598-0.85564.6352-0.56614.6655-0.0383-0.3230.3820.11410.14460.2325-0.7043-0.1271-0.07550.71410.21280.00620.36190.07540.4434-22.9949-5.97715.3363
221.6579-0.4938-0.95032.0448-0.78552.2520.01390.15420.1957-0.01120.07270.5965-0.7256-0.5315-0.10930.72990.2868-0.02130.47360.05320.5414-29.5738-7.128215.6086
232.0086-0.2247-0.62443.8544-0.10822.56680.03930.11270.1999-0.10970.05030.4367-0.3505-0.4874-0.10690.44380.18510.01710.39180.05690.3976-26.1813-16.944719.7403
243.7894.58893.68277.32196.37765.97090.08450.0148-0.03190.01480.057-0.0887-0.2345-0.026-0.15340.34310.07860.03760.24160.03910.2499-11.3396-22.970724.3271
253.17220.7909-0.61911.5911-0.49711.02080.02160.21780.2949-0.09370.0791-0.0039-0.3778-0.0833-0.10640.48120.06620.01310.28290.0320.3058-6.7243-16.755815.0909
265.75330.7808-0.90045.8471-4.06979.13910.05160.65570.5959-0.6852-0.0301-0.7955-1.06521.3854-0.11240.8343-0.17720.09430.59720.10180.664219.4549-11.0348-3.8299
274.0507-3.0149-3.12273.41921.58645.075-0.05830.17321.3631-0.1153-0.19691.0985-0.8156-1.01250.10310.50640.1628-0.05120.6574-0.07040.8967-38.0306-27.510930.9765
282.9088-1.48832.60426.9644-1.80912.3585-0.2103-0.90560.68531.0205-0.36870.7032-0.5783-1.01470.07940.49620.08350.04410.8062-0.20340.7551-42.5134-31.918936.6513
298.8302-4.73332.00067.5142-4.38518.23370.0976-0.82890.68860.62580.39981.1194-0.5899-0.8413-0.52180.39770.1493-0.00640.8153-0.12860.9646-49.9539-32.872131.8566
305.4549-0.07930.48214.87130.84161.6576-0.0346-0.2130.5054-0.1041-0.06880.6831-0.1291-0.5440.05280.20190.0421-0.03370.61110.01010.4964-44.9479-45.985228.9017
315.7231-3.04084.78216.0031-2.85144.13340.21370.3438-0.8865-0.14280.06650.40530.5195-0.3204-0.32210.27-0.02940.00090.49550.01040.548-40.1526-55.69626.1317
320.6091-0.6629-1.03024.08880.42522.2120.0356-0.0174-0.1148-0.1159-0.00530.079-0.0611-0.2654-0.04380.18860.0112-0.01380.39340.00890.3406-32.6506-48.308726.8418
330.8117-0.0129-0.10881.83222.00112.54520.0397-0.0873-0.03630.03150.1056-0.0984-0.1707-0.0042-0.16120.24640.0354-0.00510.33080.02020.3624-20.2319-43.957331.6513
340.93250.075-0.42295.0031.63111.54930.00950.05830.1073-0.0267-0.01970.1365-0.1689-0.16820.05890.23620.0786-0.00750.35780.03140.3129-24.0649-38.18327.6339
354.34194.3501-1.16727.89442.36823.75280.3269-0.33110.54060.3116-0.60771.2664-0.4186-0.38560.26940.35420.1259-0.01860.42460.0070.4219-28.2164-26.896832.0776
362.7836-2.25981.28296.8022-4.06132.43010.0420.19430.7045-0.1706-0.21840.3704-1.4906-0.31240.06921.15750.24210.02310.5114-0.06310.661-21.8352-0.805826.7821
373.7559-0.88481.62770.3458-0.83783.9408-0.0657-0.875-0.53250.0823-0.34650.98311.2393-1.18410.10340.6384-0.28870.2320.8207-0.2041.0507-28.3055-73.318925.0882
380.90630.5580.39291.2799-0.4810.95830.5941-0.2577-0.35750.1560.21970.51680.226-0.29370.89110.5493-0.85840.47650.7478-0.81.8162-32.1511-80.672518.7452
394.671-0.2159-0.01140.4804-1.18843.06530.0726-0.0471-0.92740.1652-0.45451.14770.7003-0.24660.15360.4919-0.23780.04920.5387-0.25940.936-21.5097-77.636414.4207
400.01650.0437-0.00620.0691-0.07810.315-0.1790.302-0.8185-0.1116-0.37530.95090.5803-0.72010.03430.5158-0.19880.02020.5784-0.33081.0191-19.8137-80.02158.339
413.71250.7807-0.10185.67840.70963.89790.01870.4732-0.4887-0.3863-0.18620.16780.2661-0.36270.10480.2758-0.03750.01720.3391-0.15190.458-12.1172-71.84969.1882
420.6858-1.4350.68755.6963-6.11029.3807-0.09450.0142-0.140.12570.02380.0834-0.0654-0.09670.10280.2214-0.01620.0010.2955-0.0480.4177-7.5581-61.541121.4638
433.10320.7303-3.47351.248-0.47664.6735-0.14780.1603-0.18150.01220.01680.08940.2552-0.25510.11070.1995-0.014-0.00930.3182-0.03730.3945-15.1109-60.186120.885
442.6256-0.9596-3.58473.89513.13256.5057-0.63670.37-0.8780.6084-0.3520.48871.023-1.13770.89320.3473-0.08260.09910.441-0.03920.5228-24.5355-62.398529.3938
457.6048-2.29091.7358.0064-0.62834.7772-0.2484-0.55070.43720.44060.24521.5699-0.2953-1.89750.02440.51760.01520.10730.99560.04130.7196-42.4185-46.559542.7196
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 19 )A1 - 19
2X-RAY DIFFRACTION2chain 'A' and (resid 20 through 52 )A20 - 52
3X-RAY DIFFRACTION3chain 'A' and (resid 53 through 90 )A53 - 90
4X-RAY DIFFRACTION4chain 'A' and (resid 91 through 102 )A91 - 102
5X-RAY DIFFRACTION5chain 'A' and (resid 103 through 132 )A103 - 132
6X-RAY DIFFRACTION6chain 'A' and (resid 133 through 157 )A133 - 157
7X-RAY DIFFRACTION7chain 'A' and (resid 158 through 180 )A158 - 180
8X-RAY DIFFRACTION8chain 'A' and (resid 181 through 198 )A181 - 198
9X-RAY DIFFRACTION9chain 'A' and (resid 199 through 223 )A199 - 223
10X-RAY DIFFRACTION10chain 'B' and (resid 1 through 19 )B1 - 19
11X-RAY DIFFRACTION11chain 'B' and (resid 20 through 52 )B20 - 52
12X-RAY DIFFRACTION12chain 'B' and (resid 53 through 90 )B53 - 90
13X-RAY DIFFRACTION13chain 'B' and (resid 91 through 102 )B91 - 102
14X-RAY DIFFRACTION14chain 'B' and (resid 103 through 132 )B103 - 132
15X-RAY DIFFRACTION15chain 'B' and (resid 133 through 157 )B133 - 157
16X-RAY DIFFRACTION16chain 'B' and (resid 158 through 180 )B158 - 180
17X-RAY DIFFRACTION17chain 'B' and (resid 181 through 198 )B181 - 198
18X-RAY DIFFRACTION18chain 'B' and (resid 199 through 223 )B199 - 223
19X-RAY DIFFRACTION19chain 'C' and (resid 1 through 19 )C1 - 19
20X-RAY DIFFRACTION20chain 'C' and (resid 20 through 52 )C20 - 52
21X-RAY DIFFRACTION21chain 'C' and (resid 53 through 65 )C53 - 65
22X-RAY DIFFRACTION22chain 'C' and (resid 66 through 90 )C66 - 90
23X-RAY DIFFRACTION23chain 'C' and (resid 91 through 132 )C91 - 132
24X-RAY DIFFRACTION24chain 'C' and (resid 133 through 156 )C133 - 156
25X-RAY DIFFRACTION25chain 'C' and (resid 157 through 198 )C157 - 198
26X-RAY DIFFRACTION26chain 'C' and (resid 199 through 223 )C199 - 223
27X-RAY DIFFRACTION27chain 'D' and (resid 1 through 18 )D1 - 18
28X-RAY DIFFRACTION28chain 'D' and (resid 19 through 41 )D19 - 41
29X-RAY DIFFRACTION29chain 'D' and (resid 42 through 52 )D42 - 52
30X-RAY DIFFRACTION30chain 'D' and (resid 53 through 90 )D53 - 90
31X-RAY DIFFRACTION31chain 'D' and (resid 91 through 102 )D91 - 102
32X-RAY DIFFRACTION32chain 'D' and (resid 103 through 132 )D103 - 132
33X-RAY DIFFRACTION33chain 'D' and (resid 133 through 156 )D133 - 156
34X-RAY DIFFRACTION34chain 'D' and (resid 157 through 180 )D157 - 180
35X-RAY DIFFRACTION35chain 'D' and (resid 181 through 198 )D181 - 198
36X-RAY DIFFRACTION36chain 'D' and (resid 199 through 223 )D199 - 223
37X-RAY DIFFRACTION37chain 'E' and (resid 1 through 41 )E1 - 41
38X-RAY DIFFRACTION38chain 'E' and (resid 42 through 52 )E42 - 52
39X-RAY DIFFRACTION39chain 'E' and (resid 53 through 65 )E53 - 65
40X-RAY DIFFRACTION40chain 'E' and (resid 66 through 90 )E66 - 90
41X-RAY DIFFRACTION41chain 'E' and (resid 91 through 132 )E91 - 132
42X-RAY DIFFRACTION42chain 'E' and (resid 133 through 156 )E133 - 156
43X-RAY DIFFRACTION43chain 'E' and (resid 157 through 180 )E157 - 180
44X-RAY DIFFRACTION44chain 'E' and (resid 181 through 198 )E181 - 198
45X-RAY DIFFRACTION45chain 'E' and (resid 199 through 223 )E199 - 223

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