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- PDB-3my7: The Crystal Structure of the ACDH domain of an Alcohol Dehydrogen... -

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Basic information

Entry
Database: PDB / ID: 3my7
TitleThe Crystal Structure of the ACDH domain of an Alcohol Dehydrogenase from Vibrio parahaemolyticus to 2.25A
ComponentsAlcohol dehydrogenase/acetaldehyde dehydrogenase
KeywordsOXIDOREDUCTASE / ACDH / PSI / MCSG / Structural Genomics / Midwest Center for Structural Genomics / Protein Structure Initiative
Function / homology
Function and homology information


acetaldehyde dehydrogenase (acetylating) activity / alcohol metabolic process / carbon utilization / alcohol dehydrogenase (NAD+) activity / metal ion binding
Similarity search - Function
Bifunctional aldehyde-alcohol dehydrogenase / Bifunctional aldehyde-alcohol dehydrogenase, C-terminal domain / Iron-type alcohol dehydrogenase-like / Iron-containing alcohol dehydrogenases signature 2. / : / Fe-containing alcohol dehydrogenase family, C-terminal / Iron-containing alcohol dehydrogenases signature 1. / Alcohol dehydrogenase, iron-type, conserved site / Alcohol dehydrogenase, iron-type/glycerol dehydrogenase GldA / Iron-containing alcohol dehydrogenase ...Bifunctional aldehyde-alcohol dehydrogenase / Bifunctional aldehyde-alcohol dehydrogenase, C-terminal domain / Iron-type alcohol dehydrogenase-like / Iron-containing alcohol dehydrogenases signature 2. / : / Fe-containing alcohol dehydrogenase family, C-terminal / Iron-containing alcohol dehydrogenases signature 1. / Alcohol dehydrogenase, iron-type, conserved site / Alcohol dehydrogenase, iron-type/glycerol dehydrogenase GldA / Iron-containing alcohol dehydrogenase / Aldehyde Dehydrogenase; Chain A, domain 2 / Aldehyde Dehydrogenase; Chain A, domain 2 / Aldehyde Dehydrogenase; Chain A, domain 1 / Aldehyde Dehydrogenase; Chain A, domain 1 / Aldehyde dehydrogenase domain / Aldehyde dehydrogenase family / Aldehyde dehydrogenase, C-terminal / Aldehyde dehydrogenase, N-terminal / Aldehyde/histidinol dehydrogenase / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Aldehyde-alcohol dehydrogenase
Similarity search - Component
Biological speciesVibrio parahaemolyticus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.3 Å
AuthorsStein, A.J. / Weger, A. / Volkart, L. / Gu, M. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: To be Published
Title: The Crystal Structure of the ACDH domain of an Alcohol Dehydrogenase from Vibrio parahaemolyticus to 2.25A
Authors: Stein, A.J. / Weger, A. / Volkart, L. / Gu, M. / Joachimiak, A.
History
DepositionMay 10, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jun 2, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Nov 8, 2017Group: Refinement description / Category: software
Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.3Nov 27, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Structure summary
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_conn / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_conn.pdbx_leaving_atom_flag / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Alcohol dehydrogenase/acetaldehyde dehydrogenase
B: Alcohol dehydrogenase/acetaldehyde dehydrogenase
C: Alcohol dehydrogenase/acetaldehyde dehydrogenase
D: Alcohol dehydrogenase/acetaldehyde dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)195,1128
Polymers194,9704
Non-polymers1424
Water1,802100
1
A: Alcohol dehydrogenase/acetaldehyde dehydrogenase
D: Alcohol dehydrogenase/acetaldehyde dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)97,5564
Polymers97,4852
Non-polymers712
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2460 Å2
ΔGint-36 kcal/mol
Surface area31730 Å2
MethodPISA
2
B: Alcohol dehydrogenase/acetaldehyde dehydrogenase
C: Alcohol dehydrogenase/acetaldehyde dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)97,5564
Polymers97,4852
Non-polymers712
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2520 Å2
ΔGint-35 kcal/mol
Surface area32100 Å2
MethodPISA
Unit cell
Length a, b, c (Å)66.654, 145.489, 91.986
Angle α, β, γ (deg.)90.00, 105.81, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
Alcohol dehydrogenase/acetaldehyde dehydrogenase


Mass: 48742.500 Da / Num. of mol.: 4 / Fragment: residues 1-452
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Vibrio parahaemolyticus (bacteria) / Strain: RIMD 2210633 / Gene: VP2121 / Plasmid: pMCSG7 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q87MW0
#2: Chemical
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Cl
#3: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 100 / Source method: isolated from a natural source / Formula: H2O
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: 2.23 Å3/Da / Density % sol: 44.9 %
Crystal growTemperature: 277 K / pH: 8.5
Details: 30% PEG 400, 0.1M Tris pH 8.5, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Nov 9, 2009
RadiationMonochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9794 Å / Relative weight: 1
ReflectionResolution: 2.25→50 Å / Num. obs: 79755 / % possible obs: 99.8 % / Redundancy: 3.4 % / Rmerge(I) obs: 0.084 / Net I/σ(I): 8.1
Reflection shellResolution: 2.25→2.33 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.547 / % possible all: 100

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACT3.004data extraction
SBC-Collectdata collection
SHELXphasing
MLPHAREphasing
DMphasing
RESOLVEphasing
Cootmodel building
RefinementResolution: 2.3→50 Å / Cor.coef. Fo:Fc: 0.933 / Cor.coef. Fo:Fc free: 0.902 / SU B: 19.674 / SU ML: 0.217 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.388 / ESU R Free: 0.27 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE
RfactorNum. reflection% reflectionSelection details
Rfree0.281 3748 5 %RANDOM
Rwork0.229 ---
obs0.232 78260 99.7 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 45.5 Å2
Baniso -1Baniso -2Baniso -3
1--2.49 Å20 Å20.73 Å2
2---1.64 Å20 Å2
3---4.52 Å2
Refinement stepCycle: LAST / Resolution: 2.3→50 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms11853 0 4 100 11957
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.02212025
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.3731.95616372
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.08751636
X-RAY DIFFRACTIONr_dihedral_angle_2_deg35.8925.425424
X-RAY DIFFRACTIONr_dihedral_angle_3_deg18.141151865
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.011540
X-RAY DIFFRACTIONr_chiral_restr0.0960.22024
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0218869
X-RAY DIFFRACTIONr_gen_planes_other
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it0.4371.58194
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.808213056
X-RAY DIFFRACTIONr_scbond_it1.66833831
X-RAY DIFFRACTIONr_scangle_it2.4694.53315
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2.3→2.36 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.334 293 -
Rwork0.27 5169 -
obs--99.98 %
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)
110.1258-14.8966-13.542521.991119.754618.49880.3513-0.74370.6747-0.84681.1582-0.782-0.1040.719-1.50951.1083-0.2408-0.2990.56060.27351.024110.500913.9653-24.4902
22.0551-0.36391.8814.3711-0.744912.4184-0.12180.032-0.1909-0.13470.1355-0.3275-0.0628-0.2592-0.01380.17560.02620.080.2065-0.01230.237412.27015.6255-10.6767
33.1826-1.2753-0.30233.5495-0.63642.98890.0175-0.08470.28010.0201-0.0582-0.20760.04780.03830.04070.0925-0.05210.01580.0658-0.00420.12531.19224.9526-2.5869
41.2114-3.18891.659312.7619-6.19824.74690.0075-0.1937-0.32260.64450.03020.29890.1513-0.0659-0.03760.2238-0.0284-0.03370.26420.09880.19120.733911.20146.63
51.65040.4096-0.61484.31920.33011.54560.10450.0737-0.1594-0.0234-0.21090.2670.19580.14170.10650.1454-0.03590.00670.1677-0.03730.091-0.5339.1621-6.2363
64.45651.3713-0.99692.7780.99940.94910.01170.0005-0.1935-0.0933-0.08740.013-0.0422-0.0390.07560.15780.0472-0.01350.0693-0.02790.04933.00711.3157-7.2781
71.9175-0.1030.97692.8606-1.45713.06290.04990.35260.0038-0.3945-0.0224-0.1809-0.04140.2573-0.02750.1732-0.00620.08390.16930.01790.06968.224718.3274-11.0523
81.44541.5942-1.47452.4254-1.05142.0039-0.23280.41510.1821-0.60290.24940.4097-0.0799-0.5797-0.01670.4538-0.0002-0.02780.36250.01190.1901-1.0917.8006-18.7658
93.8179-2.18261.87779.65281.93512.87790.00970.47520.506-0.9333-0.10880.2976-0.44340.10280.09910.3488-0.0693-0.01710.3568-0.0030.3615-9.89855.7308-15.2113
105.69461.39550.80066.3474-1.48550.7212-0.0342-0.29790.66820.23940.08620.3208-0.2069-0.0504-0.0520.1953-0.04520.05870.114-0.04830.1864-32.27922.94421.4677
1110.55352.82990.1964.3653-0.10490.0166-0.0868-0.3312-0.39160.44750.0511-0.1465-0.01920.01390.03570.19180.0551-0.01050.22120.07230.2175-18.713725.7915-4.5382
1210.1809-0.0774-3.37176.01361.79775.6359-0.1536-0.26360.65320.53950.17190.6178-0.1519-0.2461-0.01830.1360.04620.02470.11480.01810.1178-39.235226.0793-3.0642
134.773-0.0539-1.46063.7527-0.07133.2178-0.00270.23360.3758-0.16680.00260.1616-0.0751-0.08670.00010.1713-0.0042-0.07890.16520.04430.1571-27.756930.5259-14.4442
142.7771-4.91844.46919.0686-8.34627.78490.2690.6380.2541-0.3931-0.6803-0.33510.19990.50770.41120.34830.1073-0.12650.65960.170.3817-21.089235.5917-16.2436
153.00320.2399-0.123610.14292.1593.3268-0.02880.18840.1815-0.17210.01670.24830.1276-0.08010.0120.1460.0175-0.00430.18970.04530.0323-29.685426.5392-13.1305
162.90121.9462-0.54263.4137-1.52291.7183-0.0076-0.094-0.18990.0180.00130.0030.01170.00160.00620.1430.0187-0.02710.1317-0.01750.0865-32.146617.2568-4.5623
172.6843-4.4941-0.393811.99481.3840.1757-0.302-0.4835-0.33540.92320.17191.06090.12-0.03880.13010.2091-0.11280.07290.31730.05520.1899-37.093410.39975.0865
180.3438-2.1117-0.76517.37058.89095.77230.0657-0.09220.1451-0.3561-0.1522-0.5523-0.2794-0.4450.08650.25-0.0202-0.02730.27630.05360.2631-27.377211.97251.8282
197.5254.3688-4.46962.5376-2.59532.6559-0.2519-0.4391-0.8794-0.171-0.2565-0.49560.15320.25450.50830.57620.0224-0.17210.6016-0.1330.5325-14.975513.77222.0116
201.9643-6.67941.303523.2498-4.54420.9151-0.1728-0.1772-0.41010.5530.39371.0216-0.0466-0.0335-0.2210.26810.0150.04920.25410.0970.38870.7594-6.16421.9221
212.892-0.3077-2.04231.51552.042217.4792-0.0120.24220.0904-0.2326-0.06650.27780.0347-0.01840.07850.22430.0313-0.06520.2110.03350.3639-46.0535-5.329828.11
229.222-2.773-3.47777.39684.04088.5048-0.4614-0.5317-0.37740.60730.41560.62050.14230.13980.04580.1456-0.03620.02160.18540.04930.1787-42.2889-20.772641.5154
235.5609-1.6202-0.30322.96030.33629.36720.16460.2244-0.1735-0.1334-0.0634-0.10370.09460.6072-0.10120.1883-0.0274-0.05930.1751-0.08330.3575-30.3838-29.82127.1121
240.8123-1.8543-0.43137.3145.29586.3029-0.168-0.1325-0.02350.85260.3786-0.06030.6850.2278-0.21060.207-0.0277-0.00210.2383-0.01850.321-32.6534-21.737242.8186
251.0171-3.3278-0.063327.89252.53050.3238-0.0989-0.19790.10161.32930.1006-0.19470.1715-0.065-0.00170.4411-0.05340.11490.3401-0.0310.3294-38.7842-2.191453.4684
261.05010.31851.02614.2890.79151.1239-0.0104-0.0376-0.06360.1379-0.07610.0261-0.0247-0.02110.08640.1888-0.0279-0.00820.20020.03660.307-34.1372-6.209837.4899
272.89840.9331.26623.8193-0.00580.6027-0.00130.016-0.0402-0.09070.04320.03690.0085-0.001-0.04180.110.01620.02060.12260.01370.2056-36.5548-12.106533.7295
282.83960.8393-1.84321.59140.59494.16410.09880.50030.1301-0.1677-0.01170.09110.1271-0.3181-0.0870.14740.013-0.03520.2131-0.01130.2112-42.7252-17.185528.9157
291.07590.89551.28631.9650.36712.0026-0.13150.3832-0.1043-0.40990.1201-0.3101-0.10560.55720.01150.33560.03690.02560.32490.01110.2676-34.3015-5.740922.6981
305.9147-0.92660.46557.3673-4.77913.4366-0.10370.3532-0.8305-0.7-0.1108-0.31660.54880.42420.21450.3770.0010.01790.4861-0.00040.382-24.6218-3.282527.5454
311.87861.498-1.10686.82570.27560.95540.06050.1463-0.01310.1781-0.04880.2669-0.0056-0.0386-0.01170.1339-0.00160.0330.1405-0.07450.1496-2.4073-24.633138.5329
3218.36981.88212.66418.64353.41967.13410.0610.3150.32380.0226-0.27260.1913-0.2090.16770.21150.16910.05360.0460.2008-0.03650.2616-17.5921-28.104631.9553
331.67391.00291.03513.9610.28552.56020.06740.2962-0.30390.0236-0.0672-0.04420.1479-0.0137-0.00010.1430.04770.04320.1863-0.04380.1487-1.2844-28.763631.7577
343.58880.415-0.2271.27171.75323.2667-0.00110.9015-0.0065-0.4553-0.02470.1121-0.1119-0.19160.02580.65750.0886-0.07380.4898-0.05740.2483-11.063-29.130518.0091
355.26442.25250.30014.25860.56952.93640.0040.2770.4357-0.37870.0589-0.1308-0.24880.3214-0.06290.28630.03790.03750.2824-0.00950.212-4.4047-22.910224.081
3612.85815.27183.69043.67332.04771.8461-0.22270.6449-0.549-0.40080.0679-0.2525-0.03510.19950.15480.25580.05180.08560.2835-0.00080.1983-4.378-24.019227.568
377.1242-0.6616-2.64355.25240.11043.05040.04740.47530.3491-0.1576-0.16840.05520.02270.0880.12090.1453-0.02540.02680.1013-0.0220.2534-1.2112-14.988436.9661
3810.18190.84723.720814.60621.19291.45040.0059-0.77920.72790.8439-0.1881-0.1575-0.0375-0.19560.18230.3745-0.21770.06650.4043-0.14780.37171.6774-11.747344.6352
392.207-3.44882.459615.6939-3.8822.7434-0.01340.1770.0449-0.5575-0.04820.7297-0.02560.18040.06160.22080.0370.01570.179-0.06790.2891-9.0792-16.16541.7967
401.6125-2.7528-1.36797.20411.82061.4107-0.1723-0.29490.10620.26620.345-0.53330.14890.276-0.17270.2313-0.0127-0.04980.2737-0.02920.2395-32.446-0.660846.6144
415.6176-5.4589-2.37337.0276-1.715310.40020.32780.1291-0.0655-0.397-0.17240.14290.03760.1498-0.15540.4182-0.03190.17750.5970.03450.2612-4.312715.977920.75
422.4060.61622.12084.6766-0.420313.72380.00550.2475-0.09950.04040.1267-0.37490.2040.1516-0.13230.08010.04650.05660.2305-0.03690.1635-0.71257.359736.9958
435.4475-4.53131.116513.4548-2.15173.2143-0.3026-0.36910.25030.67110.2823-0.31150.05220.05090.02030.0864-0.0317-0.00490.1689-0.00450.0434-6.091221.336448.0082
443.1303-2.6410.18237.8146-2.63352.4765-0.1128-0.13550.3870.16330.21770.1925-0.058-0.2691-0.10490.0793-0.05420.01140.1441-0.02540.1147-16.964527.143844.1126
451.6334-3.9-0.488130.64161.26790.1498-0.5104-0.1286-0.39021.38990.4343-0.10830.16780.03620.07610.50840.0728-0.05890.28860.03050.3147-9.5429-0.609653.8144
461.39130.5939-0.69623.16420.5060.62830.0940.0632-0.15330.2667-0.2152-0.1590.0377-0.00980.12130.16170.0050.01410.26330.02470.1547-13.89317.780738.9155
471.48131.1693-1.4644.5860.28872.44650.02570.0957-0.18950.1289-0.20090.0288-0.0660.14040.17530.0583-0.05530.01810.3013-0.08580.047-11.333114.541339.8607
482.5201-1.22111.74873.2861-1.73784.03270.04220.25380.4404-0.2731-0.1357-0.1388-0.12780.12950.09350.133-0.00620.06950.16980.03030.124-7.069722.035934.8264
491.06281.39010.70242.8035-0.4573.1847-0.0780.2280.1458-0.35960.19580.34230.0526-0.1003-0.11780.2360.0740.00990.3016-0.0220.103-13.108712.395327.2378
506.44340.38862.43585.80944.96777.6069-0.04710.04710.7931-0.4352-0.10610.3177-0.8009-0.44130.15310.31160.0107-0.01660.43580.00160.2092-23.72278.582229.9909
515.10631.49180.75266.8281-0.96023.1369-0.0018-0.16870.52430.26860.03330.1786-0.1010.0637-0.03140.0953-0.0035-0.02670.0888-0.02780.0692-44.979724.473947.5698
5214.43477.00983.11517.7949-1.97343.4503-0.16060.1087-0.03170.09290.35260.1663-0.1043-0.241-0.1920.33280.0195-0.01070.16340.07830.282-30.255429.21442.0746
534.97581.9444-1.90854.8927-0.59783.3521-0.0078-0.05340.42690.1991-0.0620.2288-0.2468-0.19670.06980.10210.0178-0.02690.1348-0.00920.0606-49.217727.013242.9766
544.1178-0.6992-1.95153.2853-1.99965.22960.030.21410.3008-0.1429-0.110.0847-0.29350.07870.080.13520.0218-0.05220.20690.02430.2989-44.457935.853435.1801
551.54421.5545-2.92951.7399-3.17275.8641-0.23390.1927-0.0895-0.2734-0.1364-0.21230.40860.02460.37030.31480.1107-0.14770.61430.13670.3564-32.263932.148729.1967
563.82021.9965-0.24567.88190.30213.7268-0.16540.36030.3971-0.29370.02690.19030.07560.01870.13850.17450.0601-0.0450.21630.08010.1325-42.521833.425232.9803
5711.22085.636-2.25113.4333-0.55692.9835-0.23110.08450.4014-0.13230.13410.13650.02440.02850.09690.16610.0319-0.02530.13730.03880.0783-43.128726.186235.7622
583.1547-1.31141.93374.38631.01853.38790.06090.1445-0.32570.0846-0.08080.0040.0921-0.22980.01990.1292-0.0462-0.00730.109-0.06050.1269-47.423514.885744.6272
591.8166-2.646-3.400210.76816.00936.882-0.0764-0.0754-0.114-0.5622-0.0557-0.207-0.2804-0.00680.13220.36380.05590.03270.2130.06060.1666-39.725814.393746.931
602.3541-5.65440.727214.2154-0.75951.8855-0.0501-0.0602-0.52310.15580.21581.23190.1495-0.049-0.16570.1596-0.0540.04720.24360.00570.231-14.4501-1.950845.7516
6117.6674.268710.836714.570211.811512.89-0.32310.8394-0.051-0.5521-0.0340.5523-0.53910.33570.35710.64120.2241-0.16410.73660.03860.5197-31.2258-9.4383-24.6753
626.19560.51432.89541.7436-1.46259.7274-0.0615-0.3045-0.00630.3243-0.04140.37050.2178-0.27550.10290.32240.16820.01860.4163-0.03750.4815-35.1494-7.9238-5.1102
635.1336-3.7811-2.11526.20862.31345.7601-0.0089-0.1033-0.4813-0.0545-0.0940.59810.04110.17240.10290.181-0.0759-0.03430.2422-0.02510.3967-23.7006-28.9668-8.2025
640.3497-0.37440.02623.0350.93690.3983-0.03370.0037-0.0660.2566-0.12480.2880.0001-0.07220.15850.33010.02580.00920.3178-0.00030.2964-21.7235-12.9556-0.018
658.5085-5.7997-0.41947.32053.37622.948-0.0070.2023-0.2084-0.1512-0.31810.5258-0.2948-0.21080.32510.27990.0415-0.00960.19620.03730.2149-22.9715-17.9533-6.2757
662.0055-0.9107-0.70864.65881.44184.08370.1810.3824-0.1692-0.3294-0.09710.43860.0793-0.3996-0.08390.22670.0457-0.09260.3209-0.04930.2971-28.4546-18.6211-12.5471
673.69930.407-2.89559.87290.16534.388-0.01480.4868-0.2466-0.9470.0827-0.4384-0.3780.1541-0.06790.47110.1053-0.1090.5339-0.05980.274-25.4533-11.1299-21.0973
689.04382.10321.77031.7252-1.19042.48780.027-0.23320.3198-0.27790.04270.19290.2814-0.345-0.06970.37760.157-0.03570.4651-0.04390.2297-19.9663-7.1326-13.4712
6913.6548-15.1936-1.846126.2839-1.73241.9572-0.509-0.1555-0.567-0.77710.1963-0.010.8190.24710.31260.62470.01360.06020.6962-0.03620.4331-12.1404-6.1709-18.0075
702.424-1.79170.37023.9411-0.62871.1683-0.07960.35050.2398-0.0097-0.10220.0448-0.274-0.08440.18170.215-0.00130.01270.1645-0.00970.21056.2672-24.3347-4.8426
715.00922.948-2.05355.9002-1.67920.8970.0727-0.0543-0.00880.3562-0.07460.1655-0.04530.04030.00180.24670.11050.06160.344-0.06560.2752-3.9285-28.3241-9.6923
723.08930.04460.11245.93830.65682.01520.14330.26860.0029-0.0312-0.1055-0.26730.23580.3022-0.03780.16830.0470.03590.2170.01570.130613.199-33.4383-9.5267
739.4901-1.5235-4.56219.0727-0.08712.27180.42620.60540.555-1.1984-0.1893-0.2698-0.1079-0.2592-0.23690.4530.10960.12610.63170.05190.17956.5063-29.9669-25.9668
744.7358-1.9426-0.1166.82972.04850.68050.20980.4295-0.1404-0.5939-0.2094-0.0096-0.1228-0.076-0.00030.39560.00960.04170.4653-0.06670.2531-1.5182-35.4961-21.3317
750.00290.01460.00923.81253.723.646-0.0230.0240.0247-0.64950.2176-0.1247-0.60110.2298-0.19460.36160.06680.08020.4830.1430.40449.0828-24.7962-18.9066
764.55261.141.25922.08690.87061.79850.14150.4110.3893-0.0783-0.1321-0.32480.00330.1748-0.00950.22390.03490.05890.22420.07760.262511.9819-21.6323-11.7472
771.1948-1.8834-1.556910.8157-3.39978.68220.20720.54660.2334-0.5745-0.41550.0766-0.2339-0.3580.20830.1492-0.03580.04280.52420.28020.59745.928-17.2508-7.1121
788.8672-4.49213.00469.5101-1.51373.62760.18930.00880.40220.1955-0.0972-0.6687-0.23470.3361-0.09220.306-0.0373-0.00950.2062-0.02250.444312.5438-14.72361.7447
791.04651.1835-2.153116.362-2.42994.44660.01350.38970.0577-0.23470.06220.60170.0401-0.7877-0.07570.21590.03940.06810.20110.00270.31412.3117-21.13350.1547
803.5546-3.41080.29516.1584-0.64480.1004-0.07940.1377-0.03780.42340.0074-0.3378-0.00670.09020.0720.30990.0519-0.03070.37830.02880.1576-20.1322-1.48552.4504
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A0 - 7
2X-RAY DIFFRACTION2A8 - 28
3X-RAY DIFFRACTION3A29 - 70
4X-RAY DIFFRACTION4A71 - 89
5X-RAY DIFFRACTION5A97 - 122
6X-RAY DIFFRACTION6A123 - 139
7X-RAY DIFFRACTION7A140 - 171
8X-RAY DIFFRACTION8A172 - 195
9X-RAY DIFFRACTION9A196 - 212
10X-RAY DIFFRACTION10A215 - 234
11X-RAY DIFFRACTION11A235 - 250
12X-RAY DIFFRACTION12A251 - 263
13X-RAY DIFFRACTION13A264 - 296
14X-RAY DIFFRACTION14A297 - 312
15X-RAY DIFFRACTION15A313 - 336
16X-RAY DIFFRACTION16A337 - 378
17X-RAY DIFFRACTION17A379 - 386
18X-RAY DIFFRACTION18A387 - 400
19X-RAY DIFFRACTION19A401 - 434
20X-RAY DIFFRACTION20A435 - 449
21X-RAY DIFFRACTION21B2 - 28
22X-RAY DIFFRACTION22B29 - 46
23X-RAY DIFFRACTION23B47 - 66
24X-RAY DIFFRACTION24B67 - 81
25X-RAY DIFFRACTION25B82 - 93
26X-RAY DIFFRACTION26B94 - 118
27X-RAY DIFFRACTION27B119 - 139
28X-RAY DIFFRACTION28B140 - 168
29X-RAY DIFFRACTION29B169 - 195
30X-RAY DIFFRACTION30B196 - 212
31X-RAY DIFFRACTION31B215 - 235
32X-RAY DIFFRACTION32B236 - 244
33X-RAY DIFFRACTION33B245 - 276
34X-RAY DIFFRACTION34B277 - 315
35X-RAY DIFFRACTION35B316 - 337
36X-RAY DIFFRACTION36B338 - 347
37X-RAY DIFFRACTION37B348 - 378
38X-RAY DIFFRACTION38B379 - 389
39X-RAY DIFFRACTION39B390 - 401
40X-RAY DIFFRACTION40B402 - 449
41X-RAY DIFFRACTION41C1 - 10
42X-RAY DIFFRACTION42C11 - 29
43X-RAY DIFFRACTION43C30 - 48
44X-RAY DIFFRACTION44C49 - 80
45X-RAY DIFFRACTION45C81 - 93
46X-RAY DIFFRACTION46C96 - 116
47X-RAY DIFFRACTION47C117 - 137
48X-RAY DIFFRACTION48C138 - 165
49X-RAY DIFFRACTION49C166 - 195
50X-RAY DIFFRACTION50C196 - 213
51X-RAY DIFFRACTION51C214 - 235
52X-RAY DIFFRACTION52C236 - 246
53X-RAY DIFFRACTION53C247 - 263
54X-RAY DIFFRACTION54C264 - 286
55X-RAY DIFFRACTION55C287 - 303
56X-RAY DIFFRACTION56C304 - 333
57X-RAY DIFFRACTION57C334 - 348
58X-RAY DIFFRACTION58C349 - 386
59X-RAY DIFFRACTION59C387 - 403
60X-RAY DIFFRACTION60C432 - 449
61X-RAY DIFFRACTION61D3 - 14
62X-RAY DIFFRACTION62D15 - 31
63X-RAY DIFFRACTION63D32 - 63
64X-RAY DIFFRACTION64D64 - 116
65X-RAY DIFFRACTION65D117 - 129
66X-RAY DIFFRACTION66D130 - 164
67X-RAY DIFFRACTION67D165 - 185
68X-RAY DIFFRACTION68D186 - 193
69X-RAY DIFFRACTION69D196 - 208
70X-RAY DIFFRACTION70D209 - 235
71X-RAY DIFFRACTION71D236 - 250
72X-RAY DIFFRACTION72D251 - 274
73X-RAY DIFFRACTION73D275 - 288
74X-RAY DIFFRACTION74D291 - 317
75X-RAY DIFFRACTION75D318 - 336
76X-RAY DIFFRACTION76D337 - 359
77X-RAY DIFFRACTION77D360 - 375
78X-RAY DIFFRACTION78D376 - 393
79X-RAY DIFFRACTION79D394 - 402
80X-RAY DIFFRACTION80D403 - 448

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