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- PDB-3m1a: The Crystal Structure of a Short-chain Dehydrogenase from Strepto... -

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Basic information

Entry
Database: PDB / ID: 3m1a
TitleThe Crystal Structure of a Short-chain Dehydrogenase from Streptomyces avermitilis to 2A
ComponentsPutative dehydrogenase
KeywordsOXIDOREDUCTASE / Short / dehydrogenase / Streptomyces / avermitilis / PSI / MCSG / Structural Genomics / Midwest Center for Structural Genomics / Protein Structure Initiative
Function / homology
Function and homology information


oxidoreductase activity
Similarity search - Function
short chain dehydrogenase / Short-chain dehydrogenase/reductase, conserved site / Short-chain dehydrogenases/reductases family signature. / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
ACETATE ION / Putative dehydrogenase
Similarity search - Component
Biological speciesStreptomyces avermitilis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2 Å
AuthorsStein, A.J. / Evdokimova, E. / Egorova, O. / Savchenko, A. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: To be Published
Title: The Crystal Structure of a Short-chain Dehydrogenase from Streptomyces avermitilis to 2A
Authors: Stein, A.J. / Evdokimova, E. / Egorova, O. / Savchenko, A. / Joachimiak, A.
History
DepositionMar 4, 2010Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 23, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Nov 8, 2017Group: Refinement description / Category: software
Revision 1.3Oct 13, 2021Group: Database references / Derived calculations
Category: database_2 / pdbx_struct_conn_angle ...database_2 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_leaving_atom_flag / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _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: Putative dehydrogenase
B: Putative dehydrogenase
C: Putative dehydrogenase
D: Putative dehydrogenase
E: Putative dehydrogenase
F: Putative dehydrogenase
G: Putative dehydrogenase
H: Putative dehydrogenase
I: Putative dehydrogenase
J: Putative dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)298,54916
Polymers298,33910
Non-polymers2106
Water17,655980
1


  • Idetical with deposited unit
  • defined by author&software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area50360 Å2
ΔGint-248 kcal/mol
Surface area86700 Å2
MethodPISA
2
A: Putative dehydrogenase
B: Putative dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)59,7144
Polymers59,6682
Non-polymers462
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7630 Å2
ΔGint-51 kcal/mol
Surface area20190 Å2
MethodPISA
3
C: Putative dehydrogenase
F: Putative dehydrogenase


Theoretical massNumber of molelcules
Total (without water)59,6682
Polymers59,6682
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7360 Å2
ΔGint-47 kcal/mol
Surface area19990 Å2
MethodPISA
4
D: Putative dehydrogenase
E: Putative dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)59,7735
Polymers59,6682
Non-polymers1053
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7630 Å2
ΔGint-59 kcal/mol
Surface area20030 Å2
MethodPISA
5
G: Putative dehydrogenase
I: Putative dehydrogenase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)59,7273
Polymers59,6682
Non-polymers591
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7500 Å2
ΔGint-39 kcal/mol
Surface area20030 Å2
MethodPISA
6
H: Putative dehydrogenase
J: Putative dehydrogenase


Theoretical massNumber of molelcules
Total (without water)59,6682
Polymers59,6682
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7110 Å2
ΔGint-36 kcal/mol
Surface area19590 Å2
MethodPISA
Unit cell
Length a, b, c (Å)136.638, 202.779, 106.339
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number18
Space group name H-MP21212
Components on special symmetry positions
IDModelComponents
11B-550-

HOH

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Components

#1: Protein
Putative dehydrogenase /


Mass: 29833.893 Da / Num. of mol.: 10 / Mutation: A238T
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Streptomyces avermitilis (bacteria) / Strain: MA-4680 / Gene: SAV770, SAV_770 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q82PV2
#2: Chemical
ChemComp-NA / SODIUM ION


Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#3: Chemical ChemComp-ACT / ACETATE ION / Acetate


Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C2H3O2
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 980 / 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: 2.48 Å3/Da / Density % sol: 50.5 %
Crystal growTemperature: 289 K / pH: 6.5
Details: 30% PEG 8000, 0.1M Bis Tris pH 6.5, 0.2M Sodium acetate, 2% DMSO, VAPOR DIFFUSION, SITTING DROP, temperature 289K

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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: Dec 17, 2009
RadiationMonochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9794 Å / Relative weight: 1
ReflectionResolution: 2→50 Å / Num. obs: 195448 / % possible obs: 98.6 % / Redundancy: 4.5 % / Rmerge(I) obs: 0.083 / Net I/σ(I): 7.2
Reflection shellResolution: 2→2.07 Å / Redundancy: 4.4 % / Rmerge(I) obs: 0.574 / % possible all: 96.5

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACT3.004data extraction
HKL-3000data reduction
HKL-3000data scaling
SHELXphasing
DMphasing
BUCCANEERphasing
Cootmodel building
RefinementResolution: 2→49.55 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.928 / SU B: 10.168 / SU ML: 0.128 / Cross valid method: THROUGHOUT / ESU R: 0.183 / ESU R Free: 0.167 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.242 9845 5 %RANDOM
Rwork0.197 ---
obs0.2 185534 98.5 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 34.97 Å2
Baniso -1Baniso -2Baniso -3
1-0.09 Å20 Å20 Å2
2---0.23 Å20 Å2
3---0.14 Å2
Refinement stepCycle: LAST / Resolution: 2→49.55 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms19913 0 12 980 20905
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0110.02220252
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.271.96327559
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.21252721
X-RAY DIFFRACTIONr_dihedral_angle_2_deg32.89623.218867
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.014153010
X-RAY DIFFRACTIONr_dihedral_angle_4_deg17.40215187
X-RAY DIFFRACTIONr_chiral_restr0.0860.23219
X-RAY DIFFRACTIONr_gen_planes_refined0.0060.02115587
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_it0.4671.513393
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it0.787221175
X-RAY DIFFRACTIONr_scbond_it1.47636859
X-RAY DIFFRACTIONr_scangle_it2.2354.56365
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 2→2.05 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.31 721 -
Rwork0.262 12804 -
obs--93.77 %
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)
14.9441.521-0.32673.71560.18975.25440.08550.07760.32430.0195-0.05890.1464-0.3305-0.1936-0.02660.21920.06670.01110.07150.00540.1868-61.0317-16.881730.1533
21.98570.3695-0.6823.69-1.59231.8533-0.0138-0.32510.26190.18520.03430.2943-0.3125-0.1854-0.02040.2410.03910.00180.1693-0.01380.198-62.0377-14.808134.0205
33.9798-1.0574-0.10246.01061.79824.6581-0.094-0.58920.19690.19990.0828-0.2131-0.28510.2970.01120.2904-0.0099-0.03060.3127-0.00580.2131-54.1496-18.522940.627
43.17950.7239-0.48112.1864-0.62572.417-0.0422-0.3535-0.15180.1028-0.0226-0.06520.13720.13390.06470.18040.02360.00250.14770.01790.1751-59.2577-26.472331.1084
53.43-0.4902-2.2854.1999-0.6424.76340.094-0.02660.03580.2728-0.0678-0.4574-0.01610.2369-0.02630.1778-0.0193-0.00840.12470.01450.2125-35.3578-19.305515.6581
67.49741.2816-2.26227.04282.99733.62690.1836-0.5785-0.21280.2915-0.0262-0.25060.15460.1159-0.15740.20280.0222-0.00730.06410.04440.1515-42.7085-25.403118.9893
716.93453.2418-2.66580.6285-0.45671.0735-0.02990.0978-0.1502-0.0173-0.0086-0.01540.135-0.23080.03850.22850.01940.01390.09340.01780.1955-60.1192-28.979320.7062
814.7673-4.3108-6.265320.5103-2.519.43130.1778-0.363-0.973-0.2623-0.63750.29260.7428-0.66270.45970.2351-0.08130.00470.2641-0.01220.2475-73.0593-27.716220.2517
910.76313.8525-5.41781.7073-1.71784.4830.1428-0.10480.29-0.0524-0.08120.0692-0.17810.1061-0.06160.17340.0252-0.01520.01270.00870.2472-52.5037-13.502614.8705
1010.90874.3621-0.97052.6798-2.02892.96510.1681-0.59630.71680.2354-0.11480.2881-0.3254-0.1405-0.05330.21240.01690.03960.0879-0.00540.2104-42.058-14.50914.0363
1111.93243.21480.36982.35730.70560.2602-0.01680.03540.2985-0.127-0.05920.2551-0.059-0.03930.0760.18170.02920.00550.06220.02350.1737-57.2022-21.057411.2459
122.95451.8766-1.98684.9195-0.72541.8398-0.29720.16180.1666-0.26250.19390.5124-0.0611-0.27230.10330.22110.0995-0.04670.1177-0.00770.2344-64.7866-17.680415.5673
1313.73424.88080.11214.4157-19.548730.2863-0.2674-0.48360.43330.1621-0.3168-0.1955-0.26280.20420.58420.67790.0070.11380.1049-0.1420.6365-50.4335-4.576530.2988
1418.9442-1.9647-10.23282.40932.532814.0632-0.19340.06330.06450.21640.2316-0.15290.09010.2346-0.03820.25450.0184-0.03410.08090.01550.2075-36.1259-14.176523.979
1513.097-4.7261-6.91838.06913.30467.4311-0.0666-0.17120.49640.1850.039-0.4279-0.24060.60210.02760.2514-0.0681-0.0070.10940.03580.2732-30.8546-8.670914.4842
1625.9683-32.6459-7.831941.225610.85288.2827-1.2194-0.8068-0.57921.39671.03220.8345-0.14950.72960.18720.5007-0.03290.10560.1756-0.06610.7171-40.7985-4.009422.0838
177.44070.57541.33073.63850.27975.16-0.0154-0.42790.15470.1776-0.05250.0994-0.35120.26470.0680.2020.04150.01420.0904-0.00940.2307-62.2723-6.238225.0196
186.73811.7966-3.03993.1055-0.35584.81460.0745-0.15810.37810.0755-0.02750.1644-0.1081-0.074-0.0470.20430.0611-0.04120.04240.02810.2369-58.4897-6.711813.0062
190.49071.39312.00656.19922.009623.52720.01330.110.1062-0.11360.1388-0.0569-0.1952-0.105-0.15210.23970.04460.00010.12620.13990.3257-50.1593-6.6627-3.8041
203.261-3.09280.36867.1641-0.47252.2164-0.10140.41210.0441-0.617-0.08390.604-0.1437-0.04540.18540.2972-0.0286-0.02470.28150.06760.2141-50.8469-16.0116-15.6347
218.41290.49291.17994.64410.8783.2147-0.13020.57010.3726-0.33390.18670.0282-0.10390.103-0.05660.20610.0210.01620.12570.01620.1717-35.0383-28.3799-9.1202
222.6614-0.09520.15133.8207-0.72173.3012-0.15950.376-0.1015-0.36830.07720.0550.24390.00420.08230.223-0.01090.01230.1925-0.03320.1978-35.5903-31.7158-11.7911
236.96564.7323-2.92417.9417-4.08374.5828-0.15190.45970.0971-0.65040.22720.3150.27940.0166-0.07530.3572-0.0240.02560.2616-0.09220.2994-34.0637-40.3373-13.594
244.3207-1.3861-5.40431.5156-0.265212.0878-0.3501-0.0159-0.29970.15130.08050.02780.29730.17850.26960.1934-0.03690.02840.107-0.02120.2743-35.0271-37.92890.4108
254.5423-0.83350.43012.03780.88260.8141-0.041-0.0091-0.17770.12140.0403-0.15860.07260.1730.00070.14940.00680.03580.1286-0.010.1978-27.6315-32.1426-0.3192
264.0159-0.48810.17310.0771-0.01140.0138-0.0390.1971-0.19030.0530.01820.04310.02980.02090.02080.232-0.00210.05590.1854-0.00280.2416-52.5414-31.9942.8889
2721.0438-1.1752-2.43443.02251.03077.40080.19170.0931-0.91120.2283-0.0036-0.00920.4277-0.4058-0.18820.2394-0.01470.02940.04510.02230.2635-57.2184-36.0312.7656
2810.11972.5643-6.39275.13122.54297.9066-0.04270.1242-0.34940.1878-0.0976-0.15350.2183-0.19060.14020.18910.0384-0.03550.01660.00290.2365-47.485-32.31979.0409
2914.57277.1726-4.2563.7099-2.32451.55720.1463-0.16680.39030.2538-0.09970.1214-0.28050.1392-0.04660.239-0.00240.01760.1976-0.02210.231-32.1893-24.97835.6577
3015.01941.7765-2.16591.76130.04780.4103-0.13920.3803-0.137-0.10950.136-0.0649-0.09090.0040.00320.2665-0.05570.01420.15710.05010.1498-38.7575-20.6285-2.221
316.7061-0.1959-0.62132.6784-0.5831.607-0.13590.4246-0.0256-0.31230.05210.12470.0828-0.02850.08380.18340.0190.00920.0539-0.00220.1435-55.1784-24.05144.1712
3215.37267.6690.88915.53660.21910.1334-0.1110.16880.0412-0.10730.1449-0.1118-0.0969-0.0512-0.03390.27190.05790.0310.09470.03720.1707-39.5162-15.65115.3229
332.49410.51070.78743.26821.06782.4042-0.14060.06680.1236-0.3271-0.05250.1779-0.16160.01280.19310.21460.01760.05490.11610.07750.1503-43.5516-22.5917-7.5219
3416.0937-4.1851-12.2372.63484.516217.18250.05160.43090.2710.1611-0.15610.1931-0.1546-0.55280.10450.2001-0.01690.03390.0814-0.00040.2647-59.0363-37.47490.8203
3512.4696-0.6403-4.27117.56171.18731.9075-0.35970.9454-0.89920.1057-0.46861.10940.2265-0.71620.82830.2472-0.09840.09680.5161-0.46560.6717-69.1165-31.13913.383
360.3732.1779-2.138312.8021-12.549912.3112-0.07220.11530.0772-0.21620.48510.43040.2524-0.5343-0.41280.4252-0.0433-0.01110.4753-0.03680.38-61.0253-30.1712-9.1156
379.92176.0377-0.13785.3159-0.15171.1779-0.00970.6876-0.0015-0.3932-0.0756-0.1254-0.12750.10050.08530.24680.01250.0220.26610.05530.1954-43.6776-22.4354-15.6197
385.4663-0.5892-0.63091.9751.13692.5256-0.2020.33570.1751-0.26850.09860.0428-0.07650.11460.10340.25330.001-0.02280.09870.0830.1822-48.8844-14.7815-7.0513
396.0647-3.991-4.54779.28949.395319.0794-0.04890.06630.1422-0.07360.09050.0515-0.0434-0.2092-0.04170.23940.0338-0.04160.03090.05780.265-61.3302-6.12885.2147
403.6437-3.2315-1.81657.5088-2.06537.8629-0.0326-0.1970.46090.0544-0.08710.0101-0.61480.73840.11970.28220.03050.00190.13620.04220.349-60.50740.057316.8014
415.75411.4959-3.35884.6332-3.15383.1941-0.0172-0.58350.2006-0.1375-0.2668-0.75380.0530.45450.2840.2727-0.15790.10320.4021-0.17670.43770.2242-16.674221.2222
425.1456-1.33480.59223.7278-0.67722.06050.01090.0550.3390.04570.07670.1075-0.3792-0.1762-0.08760.2694-0.02520.03380.132-0.01390.2144-16.6135-14.114722.1769
435.6411.92760.88745.72062.48733.8232-0.10670.25030.35-0.26150.1715-0.1241-0.41150.0527-0.06490.2269-0.0294-0.00350.18390.00450.1988-10.8166-15.467318.7168
4411.3354-0.84782.41333.326-2.29287.6216-0.15140.47980.7092-0.4342-0.1064-0.0748-0.73810.41370.25780.3473-0.0503-0.00130.32080.01170.2328-14.5434-16.717911.0841
455.339-1.5142-2.19161.9764-0.46684.3518-0.0660.0261-0.1263-0.0054-0.01210.03060.2199-0.15630.07810.1815-0.02150.00760.1667-0.06390.177-12.6934-28.530521.1995
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1306.35020.1544-3.94630.6466-0.6963.03120.13530.21190.1056-0.00550.0390.0504-0.0459-0.1505-0.17430.20580.0237-0.04230.2766-0.04030.2232-17.1215-68.257658.9291
1315.1339-3.9041-7.11883.86964.868916.583-0.08090.6797-0.59220.217-0.02860.23590.2054-0.64830.10950.14610.0884-0.06750.5384-0.17460.3053-14.7827-67.948651.0356
1323.9798-2.0641-3.93984.88084.52985.94430.1758-0.09710.20410.5660.03920.192-0.05750.0005-0.2150.390.07530.13790.25260.05110.2693-18.6634-56.642164.1573
1337.2497-5.2216-4.503611.83746.18144.6740.24450.14050.29690.38950.109-0.0628-0.19-0.2628-0.35360.25460.04950.03340.24280.04040.1725-22.3393-62.950367.4169
1345.5095-0.4049-2.58030.09780.01921.64540.30450.50860.0702-0.09270.06590.13330.0913-0.5179-0.37040.4291-0.1421-0.12570.5438-0.02360.4562-23.2244-79.732750.0226
1355.49731.3688-0.95051.0421-3.31515.0614-0.15230.3278-0.6065-0.22960.0005-0.10820.6486-0.39950.15180.41090.05390.00450.3722-0.12020.3154-6.5555-79.091341.0172
1362.96832.6658-6.66014.2473-6.850315.7231-0.20470.0088-0.12-0.52090.23560.33390.646-0.5518-0.03080.5696-0.0203-0.1780.6161-0.04460.506-15.416-83.10250.7202
1375.2577-0.3117-1.68887.58663.64157.2933-0.0433-0.0381-0.35580.27790.36650.0440.3623-0.1203-0.32320.2062-0.0097-0.01850.27990.02230.2542-25.7775-75.045370.0015
1386.7548-1.9086-2.1054.3871-0.51753.0252-0.0359-0.1794-0.16030.20860.05060.21070.08210.0485-0.01470.190.0006-0.04190.2201-0.03050.1858-13.9992-72.126366.8035
13912.70385.3512.12978.0596-0.94725.93940.0324-0.1806-0.19490.069-0.2166-0.055-0.25650.3330.18420.22850.0311-0.03720.25840.00020.1992.4272-67.070862.4396
1407.7226-4.7381-0.107113.70895.186314.88520.3297-0.10640.8140.19-0.3194-0.4591-0.6495-0.1284-0.01030.2867-0.12150.00520.39520.03180.26419.6927-55.439761.1461
1410.89351.43830.92184.5784-0.04074.31440.0826-0.2845-0.0856-0.1556-0.0250.3589-0.0278-0.4456-0.05760.26990.032-0.03470.44450.0660.3222-58.1408-84.918229.8366
1422.72731.087-0.49183.12862.09692.27540.04480.096-0.04280.1292-0.03220.3236-0.0162-0.2425-0.01260.27940.02240.03720.5480.17130.4714-61.8572-82.012230.6046
14312.57494.5479-3.508415.8512-7.09520.64640.1921-0.4597-0.4538-0.94950.27742.17591.8359-0.7877-0.46950.42140.0157-0.08620.5720.08160.6811-68.803-80.466429.7487
1443.3473-1.50930.29280.78820.01516.44130.1804-0.4850.5441-0.00690.0554-0.1593-0.2748-0.0745-0.23580.36790.00820.11880.5465-0.05940.3634-52.9341-72.317333.9828
1452.5796-0.0992-0.53362.76950.96533.50430.1202-0.44520.15330.23950.13190.1546-0.0518-0.1756-0.25210.30420.0147-0.01420.43710.05140.2673-54.0734-81.420234.571
1468.42823.37693.466212.07035.09492.7230.04910.18350.2628-0.2487-0.0477-0.0001-0.11060.0334-0.00140.32750.11510.04120.2822-0.01650.2995-35.2652-78.843511.5862
1473.84931.1088-1.9840.7424-0.56994.74570.33-0.29570.28850.0764-0.06610.1501-0.27750.0138-0.26390.27920.0232-0.01920.2823-0.03110.2919-41.9439-77.398129.5261
1480.55313.5092-0.168325.2398-5.58897.16090.1594-0.0451-0.06831.0028-0.5098-0.6254-0.01050.77130.35040.4504-0.1011-0.04980.81040.03290.2905-49.392-84.932148.0538
1492.7747-0.3907-2.76710.50250.03983.25790.05110.0581-0.1314-0.05080.03690.1810.2563-0.2159-0.0880.4054-0.0181-0.11290.350.03680.2371-42.5953-90.462423.5376
1502.6006-0.196-1.44170.69880.48631.2420.0829-0.5145-0.18310.1688-0.00110.04340.22740.1258-0.08180.3391-0.0234-0.120.40240.05340.2847-41.2926-89.896233.4011
15171.0929-14.643754.7983.1634-11.502142.5618-1.76740.21631.15450.54560.4216-0.4189-1.7188-0.26061.34580.73030.1512-0.33281.0542-0.0980.5558-54.9812-91.822916.9165
15228.264510.17-3.22587.9473-7.692910.32410.23060.5698-0.9268-0.78250.2420.02111.2808-0.1865-0.47270.493-0.0203-0.01270.4581-0.02210.4871-59.0332-85.582517.1534
15330.99442.1983-25.42665.6595.374430.22670.37460.05870.6293-0.11080.3169-0.0735-0.44540.365-0.69160.29390.1124-0.0870.19330.07540.2873-42.9064-79.39097.3253
15410.0184.1539-1.75145.2807-1.68716.1913-0.13890.28270.0533-0.76380.3343-0.09380.3950.2286-0.19540.36840.0788-0.03320.2276-0.06140.2421-36.3475-87.05072.5172
15522.989225.0218-11.858986.2609-20.02966.97740.97791.2245-0.316-1.0362-0.81542.7615-0.2271-0.3671-0.16260.40730.149-0.15850.3924-0.07340.4312-46.9285-88.77646.9929
1561.87751.3845-4.61121.4162-1.576720.4039-0.363-0.0353-0.2445-0.4848-0.3689-0.15740.2428-1.21550.73190.55390.1338-0.07590.65570.14790.5713-57.91-95.850320.1144
1574.68662.18461.24891.8709-0.07254.20480.05-0.6033-0.09830.1672-0.02490.37750.7674-0.1548-0.02510.48230.0494-0.01890.37110.14920.4078-51.2614-98.482434.7367
15812.2562-3.087-3.19971.91971.96083.18760.03260.2388-0.1353-0.16880.06350.12280.3655-0.0277-0.09610.42610.0191-0.11480.26110.03760.2981-41.0981-100.83619.8182
1597.92921.85974.01082.91863.48234.63730.1585-0.7489-0.26480.11280.0637-0.11910.196-0.1398-0.22230.44220.1163-0.06290.4377-0.01280.3495-22.7922-104.58121.5011
16023.3598-6.8089-1.029813.5812-5.62693.10340.4578-2.10090.74930.5617-0.651-0.8122-0.22570.82760.19320.87610.331-0.3170.9238-0.22610.4855-12.8194-100.744529.5288
1615.09890.55943.59063.9508-1.70643.66980.07660.0310.24290.5715-0.2621-0.0311-0.30210.16250.18560.36970.02810.12780.39610.08340.32424.0378-49.971541.5526
1626.1358-3.2260.91745.11160.02364.66930.36480.26070.6206-0.1227-0.1546-0.4435-0.40560.5832-0.21020.3609-0.02760.12060.40960.09390.36767.6727-48.126439.6815
1636.4758-9.4529-5.440318.51037.67354.76810.1640.04110.09420.8119-0.149-0.0669-0.42940.2973-0.0150.8926-0.16270.14540.7690.21410.5635.9498-39.718635.3584
1642.57891.4984-1.61882.5178-1.05795.00190.09210.62810.4246-0.3230.14010.1986-0.0408-0.5144-0.23220.39430.11310.06070.5910.08180.2708-5.3473-50.627331.6041
1651.8534-0.70151.05383.202-0.32961.18510.05320.20110.0824-0.0009-0.0331-0.0717-0.070.0095-0.020.30610.0760.06380.40830.02030.23690.6827-54.110538.9172
1666.5803-0.14060.90114.4038-0.42067.09950.24280.05030.7106-0.0186-0.02210.4671-0.2468-0.4461-0.22070.34610.0870.13180.29510.03340.3686-20.6953-47.954356.3565
1674.7921-2.19670.09392.69722.98235.52410.07140.58290.4307-0.2496-0.1711-0.0446-0.49240.04870.09970.32310.14450.13020.40810.20790.4087-16.2995-52.183847.2505
1689.0175-9.2607-5.08910.18844.69525.62990.18640.3979-0.1953-0.28180.02540.04020.1848-0.3042-0.21180.30050.04710.01820.533-0.00680.2413-5.1654-61.152236.2696
16910.8569-3.52318.25881.8256-0.759611.83080.84980.7737-0.5537-0.3322-0.48660.16060.7309-0.0215-0.36320.44650.04430.10750.4964-0.08930.31524.4918-67.738134.3199
1701.3308-0.3196-0.87560.08250.2562.86020.03240.03340.026-0.006-0.0301-0.0323-0.1972-0.0326-0.00230.26370.02390.04730.2475-0.00130.2605-3.1362-57.057953.3524
1711.3245-0.2517-3.38586.4657-0.997910.06130.39150.00640.31480.0731-0.0514-0.2249-0.53630.2778-0.34010.42410.12030.20780.30010.05570.3354-12.7907-51.348660.5011
1722.438-0.1747-1.64571.2915-1.1472.90570.20470.3173-0.0143-0.004-0.0555-0.14270.0392-0.1575-0.14930.19150.0454-0.03170.3087-0.02890.2354-2.909-63.36748.9656
17312.00433.10036.67170.8461.50246.4689-0.53520.67080.7276-0.13420.22740.1155-0.07660.82910.30780.6390.05530.05180.40070.04780.71992.1189-40.129252.5028
17438.87948.2229-20.98719.86630.638320.8445-0.0737-0.05880.34030.1755-0.19270.5661-0.2248-0.62480.26650.38410.11320.04620.22810.09610.2908-18.816-40.642357.9903
17512.1459-0.9938-1.78020.08360.14270.27420.136-0.29080.54760.01750.0002-0.0478-0.11730.0129-0.13620.76220.0520.32560.4193-0.01450.4822-18.19-44.092967.9231
17616.257-3.2038-6.26931.68051.69952.6961-0.2092-0.92880.67760.0770.3890.1048-0.12190.4399-0.17980.6685-0.02270.08620.51620.06110.4666-1.8674-42.453360.221
1775.5514-0.4114-2.16219.49642.69164.77820.07250.14290.10720.22290.0465-0.8171-0.13260.4633-0.11910.2058-0.0207-0.00480.44010.04150.271811.4335-57.572949.7114
1782.59091.3449-1.64181.1262-0.80652.77220.2127-0.19860.1110.2038-0.189-0.0383-0.45730.2896-0.02370.256-0.0104-0.02060.2599-0.00940.1995-0.3117-60.145562.769
1799.22494.93132.27126.71-0.18343.8812-0.0694-0.22410.00280.4743-0.1088-0.0352-0.1797-0.05840.17810.22020.0123-0.0210.2088-0.01440.2256-13.3453-73.159272.9932
18029.1584-2.20841.514830.9491-8.17552.1913-1.09690.4214-1.6975-1.80381.26840.60480.4486-0.3326-0.17150.415-0.11310.04120.5774-0.14410.4182-18.3648-83.721567.1801
1813.9092-1.72192.08123.187-1.66231.33970.02180.2420.0425-0.2511-0.0264-0.05550.07540.13330.00460.30890.0451-0.00870.6603-0.22910.3866-11.6234-80.948517.8261
18224.1021-26.012311.296236.2563-3.153615.31240.56750.2812-1.1438-0.5697-0.19741.3034-0.01020.0675-0.37010.54660.1721-0.02030.6566-0.24150.5299-10.6331-84.209327.6718
1830.4016-0.91520.40152.4337-1.38852.22090.0416-0.09640.0256-0.05870.1553-0.3107-0.16890.4666-0.19690.30040.04110.01230.6624-0.20290.4611-7.6201-78.682321.1873
18415.2160.3849-0.957214.117712.730417.85810.14110.3783-0.18760.30210.7789-1.61450.45271.4615-0.920.3160.1014-0.05530.7595-0.19620.7399-0.6152-76.98821.3462
1853.87272.31080.752.3156-0.82872.3207-0.04950.31920.59970.05870.11790.1968-0.18350.229-0.06840.35280.0170.04220.5625-0.09460.4937-16.7299-69.935517.1818
1863.82861.3435-1.36752.8793-1.49619.95460.19570.1821-0.0241-0.12960.1331-0.2504-0.23550.5985-0.32880.29220.0755-0.01280.4264-0.1230.2745-15.9823-79.990116.9118
1875.11450.8425-0.87115.7959-0.76920.33360.323-0.26140.08360.1833-0.14960.0874-0.104-0.0239-0.17340.3445-0.0208-0.00270.5033-0.05890.2438-32.9303-80.352439.2056
1884.5802-0.748-0.06032.525-2.68823.03440.2366-0.46320.38890.2522-0.11980.0187-0.33960.2523-0.11670.29390.003-0.01130.3814-0.1110.289-29.8043-76.414628.365
1895.064-1.8074-3.916610.50921.82233.06060.19650.45110.1406-0.3425-0.09370.5734-0.2248-0.3142-0.10280.32750.04680.00590.451-0.07330.3223-24.5304-76.71412.0823
1902.7427-6.0939-1.387613.60953.10710.71230.40840.20150.1006-0.7579-0.3483-0.1617-0.1446-0.0621-0.06010.51630.1310.04510.6231-0.03390.4276-20.0965-81.93133.3017
1914.42120.8012-2.56890.1793-0.3851.70640.22340.07050.00450.11190.0501-0.11040.0825-0.0109-0.27360.41410.1027-0.17460.4048-0.0650.3881-25.3741-90.090726.0557
1922.0995-0.0635-1.36881.1131-0.17062.890.0933-0.0064-0.0516-0.0226-0.0059-0.07420.15510.2077-0.08740.27930.089-0.0840.3117-0.05550.2521-27.3219-88.736919.34
19328.048715.0358-15.988610.447-16.467135.29660.37230.6296-1.15760.28470.1817-0.3203-0.4125-0.0021-0.5540.46020.1843-0.15360.6068-0.15960.7048-9.505-89.29434.7051
19432.98187.6372-21.68967.3663-4.387318.87970.0253-0.7548-0.26730.18760.1246-0.0470.27270.494-0.14980.3346-0.0146-0.1470.3926-0.10970.2568-23.3867-80.198541.3699
19510.2171-2.8751-1.22932.92882.03261.49010.1157-0.093-0.17070.4784-0.11590.03310.3939-0.09360.00020.4450.0032-0.09020.67550.10290.2689-32.8396-87.8448.6501
19623.7856-26.09988.385928.7225-9.16692.97710.91230.20440.2153-1.1873-0.616-0.4930.40010.0468-0.29630.6024-0.1114-0.13550.77890.14041.1169-20.9287-89.585243.3575
1973.19232.0042-1.32862.02130.23692.9803-0.108-0.00770.0309-0.23260.2464-0.29890.01440.3631-0.13840.37740.1396-0.0270.3523-0.11430.3938-14.6193-95.294318.3378
19811.75584.119-2.00021.8104-1.0761.1014-0.0507-0.4281-0.39450.10090.0711-0.12960.11320.1154-0.02040.42880.1096-0.10850.4-0.0030.3337-27.6376-101.214129.6851
19916.9627-0.1549-6.07389.6138-0.47772.2093-0.26340.0829-1.0109-0.0795-0.04670.2060.0654-0.02490.31010.50670.034-0.07390.34510.06390.3913-46.3073-105.684428.411
20013.75756.2511-6.68878.6576.121218.28490.0511.44330.7629-0.3705-0.24330.926-0.4351-1.85790.19230.5928-0.0044-0.14450.64330.03770.4369-54.7243-102.387120.2685
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A4 - 18
2X-RAY DIFFRACTION2A19 - 36
3X-RAY DIFFRACTION3A37 - 49
4X-RAY DIFFRACTION4A50 - 89
5X-RAY DIFFRACTION5A90 - 100
6X-RAY DIFFRACTION6A101 - 110
7X-RAY DIFFRACTION7A111 - 125
8X-RAY DIFFRACTION8A126 - 131
9X-RAY DIFFRACTION9A132 - 145
10X-RAY DIFFRACTION10A146 - 152
11X-RAY DIFFRACTION11A153 - 168
12X-RAY DIFFRACTION12A169 - 182
13X-RAY DIFFRACTION13A183 - 189
14X-RAY DIFFRACTION14A190 - 199
15X-RAY DIFFRACTION15A200 - 211
16X-RAY DIFFRACTION16A212 - 222
17X-RAY DIFFRACTION17A223 - 236
18X-RAY DIFFRACTION18A237 - 258
19X-RAY DIFFRACTION19A259 - 268
20X-RAY DIFFRACTION20A269 - 278
21X-RAY DIFFRACTION21B4 - 17
22X-RAY DIFFRACTION22B18 - 37
23X-RAY DIFFRACTION23B38 - 52
24X-RAY DIFFRACTION24B53 - 63
25X-RAY DIFFRACTION25B64 - 84
26X-RAY DIFFRACTION26B85 - 95
27X-RAY DIFFRACTION27B96 - 102
28X-RAY DIFFRACTION28B103 - 110
29X-RAY DIFFRACTION29B111 - 126
30X-RAY DIFFRACTION30B127 - 141
31X-RAY DIFFRACTION31B142 - 157
32X-RAY DIFFRACTION32B158 - 169
33X-RAY DIFFRACTION33B170 - 190
34X-RAY DIFFRACTION34B191 - 199
35X-RAY DIFFRACTION35B200 - 211
36X-RAY DIFFRACTION36B212 - 222
37X-RAY DIFFRACTION37B223 - 234
38X-RAY DIFFRACTION38B235 - 258
39X-RAY DIFFRACTION39B259 - 268
40X-RAY DIFFRACTION40B269 - 277
41X-RAY DIFFRACTION41C2 - 8
42X-RAY DIFFRACTION42C9 - 21
43X-RAY DIFFRACTION43C22 - 37
44X-RAY DIFFRACTION44C38 - 52
45X-RAY DIFFRACTION45C53 - 79
46X-RAY DIFFRACTION46C80 - 91
47X-RAY DIFFRACTION47C92 - 100
48X-RAY DIFFRACTION48C101 - 110
49X-RAY DIFFRACTION49C111 - 128
50X-RAY DIFFRACTION50C129 - 147
51X-RAY DIFFRACTION51C148 - 168
52X-RAY DIFFRACTION52C169 - 182
53X-RAY DIFFRACTION53C183 - 189
54X-RAY DIFFRACTION54C190 - 200
55X-RAY DIFFRACTION55C201 - 210
56X-RAY DIFFRACTION56C211 - 222
57X-RAY DIFFRACTION57C223 - 238
58X-RAY DIFFRACTION58C239 - 253
59X-RAY DIFFRACTION59C254 - 268
60X-RAY DIFFRACTION60C269 - 278
61X-RAY DIFFRACTION61D2 - 22
62X-RAY DIFFRACTION62D23 - 38
63X-RAY DIFFRACTION63D39 - 51
64X-RAY DIFFRACTION64D52 - 76
65X-RAY DIFFRACTION65D77 - 89
66X-RAY DIFFRACTION66D90 - 100
67X-RAY DIFFRACTION67D101 - 108
68X-RAY DIFFRACTION68D109 - 123
69X-RAY DIFFRACTION69D124 - 129
70X-RAY DIFFRACTION70D130 - 154
71X-RAY DIFFRACTION71D155 - 181
72X-RAY DIFFRACTION72D182 - 194
73X-RAY DIFFRACTION73D195 - 200
74X-RAY DIFFRACTION74D201 - 210
75X-RAY DIFFRACTION75D211 - 215
76X-RAY DIFFRACTION76D216 - 227
77X-RAY DIFFRACTION77D228 - 255
78X-RAY DIFFRACTION78D256 - 268
79X-RAY DIFFRACTION79D269 - 273
80X-RAY DIFFRACTION80D274 - 278
81X-RAY DIFFRACTION81E5 - 18
82X-RAY DIFFRACTION82E19 - 34
83X-RAY DIFFRACTION83E35 - 39
84X-RAY DIFFRACTION84E40 - 50
85X-RAY DIFFRACTION85E51 - 84
86X-RAY DIFFRACTION86E85 - 113
87X-RAY DIFFRACTION87E114 - 123
88X-RAY DIFFRACTION88E124 - 129
89X-RAY DIFFRACTION89E130 - 142
90X-RAY DIFFRACTION90E143 - 151
91X-RAY DIFFRACTION91E152 - 168
92X-RAY DIFFRACTION92E169 - 184
93X-RAY DIFFRACTION93E185 - 191
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