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- PDB-4cuz: Crystal structure of S. aureus FabI in complex with NADPH and PT173 -

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Basic information

Entry
Database: PDB / ID: 4cuz
TitleCrystal structure of S. aureus FabI in complex with NADPH and PT173
ComponentsENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
KeywordsOXIDOREDUCTASE / SHORT-CHAIN DEHYDROGENASE/REDUCTASE SUPERFAMILY / FATTY ACID BIOSYNTHESIS / LIPID SYNTHESIS / SAFABI
Function / homology
Function and homology information


enoyl-[acyl-carrier-protein] reductase (NADPH, Re-specific) / : / enoyl-[acyl-carrier-protein] reductase (NADH) activity / fatty acid biosynthetic process / nucleotide binding / identical protein binding
Similarity search - Function
Enoyl-[acyl-carrier-protein] reductase (NADH) / Enoyl-(Acyl carrier protein) reductase / 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
Chem-AEW / Chem-NDP / Enoyl-[acyl-carrier-protein] reductase [NADPH] / Enoyl-[acyl-carrier-protein] reductase [NADPH]
Similarity search - Component
Biological speciesSTAPHYLOCOCCUS AUREUS (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.1 Å
AuthorsSchiebel, J. / Chang, A. / Shah, S. / Tonge, P.J. / Kisker, C.
CitationJournal: J.Biol.Chem. / Year: 2014
Title: Rational Design of Broad Spectrum Antibacterial Activity Based on a Clinically Relevant Enoyl-Acyl Carrier Protein (Acp) Reductase Inhibitor.
Authors: Schiebel, J. / Chang, A. / Shah, S. / Lu, Y. / Liu, L. / Pan, P. / Hirschbeck, M.W. / Tareilus, M. / Eltschkner, S. / Yu, W. / Cummings, J.E. / Knudson, S.E. / Bommineni, G.R. / Walker, S.G. ...Authors: Schiebel, J. / Chang, A. / Shah, S. / Lu, Y. / Liu, L. / Pan, P. / Hirschbeck, M.W. / Tareilus, M. / Eltschkner, S. / Yu, W. / Cummings, J.E. / Knudson, S.E. / Bommineni, G.R. / Walker, S.G. / Slayden, R.A. / Sotriffer, C.A. / Tonge, P.J. / Kisker, C.
History
DepositionMar 22, 2014Deposition site: PDBE / Processing site: PDBE
Revision 1.0Apr 16, 2014Provider: repository / Type: Initial release
Revision 1.1Apr 30, 2014Group: Database references
Revision 1.2Aug 13, 2014Group: Database references
Revision 1.3May 1, 2024Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Other / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_database_status / pdbx_initial_refinement_model / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_database_status.status_code_sf / _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: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
B: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
C: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
D: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
E: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
F: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
G: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
H: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
hetero molecules


Theoretical massNumber of molelcules
Total (without water)257,30224
Polymers249,1548
Non-polymers8,14816
Water905
1
A: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
B: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
C: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
D: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
hetero molecules


Theoretical massNumber of molelcules
Total (without water)128,84813
Polymers124,5774
Non-polymers4,2719
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area19440 Å2
ΔGint-75.3 kcal/mol
Surface area33810 Å2
MethodPISA
2
E: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
F: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
G: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
H: ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH]
hetero molecules


Theoretical massNumber of molelcules
Total (without water)128,45411
Polymers124,5774
Non-polymers3,8777
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area19210 Å2
ΔGint-61.9 kcal/mol
Surface area34190 Å2
MethodPISA
Unit cell
Length a, b, c (Å)61.480, 109.180, 289.371
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41
51
61
71
81

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111CHAIN A AND (RESSEQ 3:202 OR RESSEQ 204:256
211CHAIN B AND (RESSEQ 3:202 OR RESSEQ 204:256
311CHAIN C AND (RESSEQ 3:202 OR RESSEQ 204:256
411CHAIN D AND (RESSEQ 3:202 OR RESSEQ 204:256
511CHAIN E AND (RESSEQ 3:202 OR RESSEQ 204:256
611CHAIN F AND (RESSEQ 3:202 OR RESSEQ 204:256
711CHAIN G AND (RESSEQ 3:202 OR RESSEQ 204:256
811CHAIN H AND (RESSEQ 3:202 OR RESSEQ 204:256

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Components

#1: Protein
ENOYL-ACP REDUCTASE MOLECULE ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE [NADPH] / ENOYL-ACP REDUCTASE / ENR


Mass: 31144.240 Da / Num. of mol.: 8 / Mutation: YES
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) STAPHYLOCOCCUS AUREUS (bacteria) / Strain: N315 / Plasmid: PETM-11 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21(DE3)
References: UniProt: Q7A6D8, UniProt: A0A0H3JLH9*PLUS, EC: 1.3.1.10
#2: Chemical
ChemComp-AEW / 1-(3-amino-2-methylbenzyl)-4-hexylpyridin-2(1H)-one


Mass: 298.423 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C19H26N2O
#3: Chemical
ChemComp-NDP / NADPH DIHYDRO-NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE


Mass: 745.421 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C21H30N7O17P3
#4: Chemical ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: SO4
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 5 / 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: 1.95 Å3/Da / Density % sol: 37.02 % / Description: NONE
Crystal growpH: 8 / Details: 0.2 M LI2SO4, 20% PEG 3350, pH 8.0

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.9184
DetectorType: MARRESEARCH / Detector: CCD / Date: Jun 9, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9184 Å / Relative weight: 1
ReflectionResolution: 3.1→60.31 Å / Num. obs: 36439 / % possible obs: 100 % / Observed criterion σ(I): 6 / Redundancy: 4 % / Biso Wilson estimate: 64.24 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 9.4
Reflection shellResolution: 3.1→3.27 Å / Redundancy: 3.9 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 2.7 / % possible all: 100

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: CRYSTAL STRUCTURE OF S. AUREUS FABI IN COMPLEX WITH NADPH AND CG400549

Resolution: 3.1→60.138 Å / SU ML: 0.27 / σ(F): 0 / Phase error: 23.2 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2577 1778 5 %
Rwork0.2072 --
obs0.2095 35537 97.65 %
Solvent computationShrinkage radii: 0.83 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 49.545 Å2 / ksol: 0.326 e/Å3
Displacement parametersBiso mean: 81.8 Å2
Baniso -1Baniso -2Baniso -3
1--2.4671 Å20 Å20 Å2
2---5.2217 Å20 Å2
3---7.2834 Å2
Refinement stepCycle: LAST / Resolution: 3.1→60.138 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15606 0 543 5 16154
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00616400
X-RAY DIFFRACTIONf_angle_d1.05322188
X-RAY DIFFRACTIONf_dihedral_angle_d15.5466328
X-RAY DIFFRACTIONf_chiral_restr0.0952500
X-RAY DIFFRACTIONf_plane_restr0.0043102
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A1951X-RAY DIFFRACTIONPOSITIONAL
12B1951X-RAY DIFFRACTIONPOSITIONAL0.084
13C1951X-RAY DIFFRACTIONPOSITIONAL0.072
14D1951X-RAY DIFFRACTIONPOSITIONAL0.061
15E1951X-RAY DIFFRACTIONPOSITIONAL0.051
16F1951X-RAY DIFFRACTIONPOSITIONAL0.082
17G1951X-RAY DIFFRACTIONPOSITIONAL0.07
18H1910X-RAY DIFFRACTIONPOSITIONAL0.06
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.1001-3.21090.36671850.31943133X-RAY DIFFRACTION92
3.2109-3.33940.32171510.28233197X-RAY DIFFRACTION95
3.3394-3.49140.2951630.25263305X-RAY DIFFRACTION96
3.4914-3.67540.32291920.25173288X-RAY DIFFRACTION97
3.6754-3.90570.22321220.22113463X-RAY DIFFRACTION99
3.9057-4.20710.26012350.1923325X-RAY DIFFRACTION99
4.2071-4.63040.2396860.16783516X-RAY DIFFRACTION100
4.6304-5.30010.19432790.16893350X-RAY DIFFRACTION100
5.3001-6.67610.2123260.21143674X-RAY DIFFRACTION100
6.6761-60.1490.25823390.17743508X-RAY DIFFRACTION99
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
14.93331.96572.48832.60242.71383.0753-0.38120.179-0.7174-0.73250.6005-0.682-0.72271.4413-0.29180.3998-0.34570.31430.8534-0.13750.328831.98342.0317-25.8501
24.55080.9406-3.71282.3592-0.23363.1138-0.56970.085-0.4609-1.45760.7642-1.2814-0.0499-0.086-0.29650.6268-0.38990.47640.8568-0.26030.497739.68325.9665-29.324
32.0680.0934-1.26194.29390.30112.4734-0.14120.23610.0399-0.83480.5412-1.1981-0.39350.5579-0.40350.3294-0.25970.24230.6776-0.06420.508836.092414.3738-18.5682
40.62640.07041.4794.33180.40111.7335-0.06690.5626-0.28790.02370.358-0.5829-0.18270.8904-0.14030.0259-0.06290.03720.5409-0.06660.346931.068811.847-8.6429
53.22270.68820.70471.33142.0421.8961-0.07810.1949-0.3761-0.15370.4913-0.0027-0.01890.6828-0.15530.0983-0.0318-0.03110.43740.11090.25125.60458.0499-8.9745
60.9031.5048-0.29993.39530.79727.38120.4663-0.128-0.8031.82170.2546-2.3495-0.07171.6731-1.15390.27590.04340.13330.5479-0.22090.971438.8989-9.2865-6.0896
70.96521.5511.50861.52640.10382.3876-0.25190.338-0.5811-0.26390.35780.08150.29960.3137-0.24690.1520.02230.07750.4998-0.1410.291523.7271-4.9105-13.7657
82.4521-0.7189-2.43992.58341.29622.12120.4061-0.43250.40711.0811-0.75140.80250.50110.2450.19211.2303-0.27410.11080.2194-0.18280.399722.824619.72324.1627
90.23720.0237-1.01641.59241.11620.7995-0.259-0.6620.44380.6172-0.2045-0.06160.9758-0.42270.32991.3553-0.2516-0.11180.2762-0.110.547427.240427.795225.6015
103.98331.83542.9542.7552.04082.09160.0154-0.31090.87050.6237-0.2529-0.4301-0.3743-0.08320.44190.6313-0.2059-0.16670.30990.05010.513433.808922.240814.4116
112.09342.00351.32792.65111.69572.01730.11490.04330.26660.5920.0274-0.0977-0.27120.2328-0.0640.3453-0.0316-0.07370.2757-0.03030.28329.721315.68076.0169
121.5031.4106-0.6892.67421.31641.81880.3595-0.0667-0.26270.12820.0563-0.1074-0.09730.1713-0.28230.4078-0.0108-0.09890.20620.05250.274126.045710.44097.8855
139.66326.42595.21257.40585.19964.3705-0.63350.95811.9297-0.1396-0.0532.2692-1.4178-0.42160.6110.6342-0.03110.27580.33610.0270.77558.447623.44895.5724
142.69411.5723-0.22391.243-0.18361.9779-0.1205-0.1129-0.22531.3313-0.38970.44520.54160.09690.29110.7419-0.06610.24380.1014-0.05010.258214.04129.719714.9346
151.1081-0.27830.6351.58261.19521.3710.4708-0.1573-0.30212.4521-1.21790.12950.95160.00920.68782.3077-0.4250.64740.37670.10940.58339.5846-6.873729.2099
164.62011.6946-0.41025.3733-3.31513.50540.0262-1.3543-0.89860.1014-0.40890.3141-1.02650.9960.15291.7533-0.44480.58840.51180.09820.42584.8946-13.752633.4034
173.71041.28910.6143-0.23640.67231.75250.9975-0.9528-0.6221.0739-1.0060.82050.1449-0.18040.41171.326-0.51480.70980.4504-0.02150.7825-0.5464-13.350120.3859
183.0360.9452-0.20474.02540.82710.7890.4572-0.1467-0.09021.4246-0.59910.77180.7979-0.27110.21220.7245-0.16070.34360.25-0.03280.6114.3962-10.682810.4519
192.17963.11741.71473.44351.67681.94390.2412-0.1839-0.04211.4177-0.26160.16440.5581-0.0343-0.01690.6936-0.07980.3090.15840.07670.46967.9991-5.071510.3456
208.54132.7185-6.55491.0131-2.51946.383-1.40110.3274-1.9198-0.56420.47-0.92412.1667-0.18810.82841.1230.0846-0.14950.21610.01660.852525.4599-17.552915.0771
213.94013.1843-0.46646.05951.07710.22430.2695-0.32780.44062.0024-0.4315-0.4758-0.18760.15330.08030.956-0.0589-0.02580.11420.08090.146419.3454-1.326317.5272
225.01242.0784-0.38522.02160.50943.3299-0.89011.19550.7847-0.5760.08250.73160.4691-1.04790.7870.3619-0.3101-0.19010.6088-0.0790.51614.8369-10.9478-24.258
233.78481.95733.66653.0948-1.03343.2348-0.25960.49980.264-0.83960.13420.76510.332-0.0037-0.01580.6575-0.2323-0.26670.7336-0.15790.6333-2.6329-16.0751-26.4528
241.74761.02330.82221.7285-0.26033.2031-0.15080.4212-0.4299-0.10820.18270.9160.7551-0.67560.16360.4031-0.21810.12050.3962-0.15860.76350.0202-19.4594-13.0074
251.03061.90910.64342.10961.17192.6731-0.20580.1694-0.04330.2577-0.01371.09740.349-0.31720.33120.3034-0.0140.20880.231-0.04160.59984.318-13.116-4.5515
264.72121.573-0.30362.819-0.87542.43440.1490.46710.43990.212-0.20340.1290.2541-0.4480.05550.0585-0.0580.06430.1804-0.13190.30559.8439-9.671-5.9515
274.78585.61132.48656.85012.10072.35050.4005-0.87672.50490.445-0.79572.7612-0.2341-1.45740.4230.3311-0.0226-0.080.73190.03470.9259-3.35517.1409-11.158
282.53112.1885-0.01442.18340.36031.3513-0.53480.6450.3107-0.10660.2774-0.06320.08350.42730.12610.1431-0.0604-0.03210.4381-0.04310.183112.26060.3536-15.3343
294.09030.815-2.75614.1985-2.72932.8260.0479-0.118-0.42391.0397-0.01040.2648-0.26160.141-0.08910.52660.18280.1270.56580.10520.3498-0.594811.17498.9674
304.6755-0.1193-3.52495.3406-1.27593.2003-0.1142-0.37-0.28661.16870.09741.1177-0.4213-0.7325-0.02750.37660.05710.19380.7394-0.03280.3106-8.397515.5545101.5879
311.66870.25730.35283.16350.2585.21160.1211-0.03370.57390.505-0.19411.136-1.2623-0.727-0.00610.69430.1560.09430.4359-0.18110.5836-4.396622.389489.9044
322.70110.6269-0.67951.3293-1.39123.36750.1168-0.2227-0.12310.1654-0.06470.2366-0.8974-0.4244-0.10630.49090.10490.00280.23260.00090.28480.960418.513680.6064
333.66390.5024-2.25910.9823-1.48244.8384-0.0115-0.1379-0.25270.07240.0035-0.0592-0.61370.1218-0.01380.2143-0.0359-0.00950.2794-0.0230.24076.39814.798881.6554
347.1799-6.5801-3.39186.27283.59515.91050.8261-0.1832-2.0835-0.5888-1.48511.881.9074-1.77940.79030.2287-0.15760.15820.08630.12990.322-6.8313-2.764480.7181
351.7246-1.04210.59422.0049-1.02362.1449-0.2522-0.4934-0.51240.4443-0.3379-0.30010.32170.78580.44570.16850.02060.0880.47160.1580.248.05192.6388.2637
362.69380.3967-1.44662.794-1.68921.84180.0230.69450.54850.158-0.524-0.3696-0.99730.0680.33151.12290.01960.02140.31210.24020.321810.374621.75647.2657
373.153-0.7813-0.89722.0257-2.40393.4838-0.32850.56510.766-0.35930.0772-0.2324-1.15310.2938-0.03311.3575-0.0411-0.1450.49150.20840.52576.08629.580944.5673
384.5318-0.21310.7737-0.0273-0.68232.4965-0.30540.51371.0452-0.39510.09130.3826-1.4998-0.1770.32760.86570.097-0.13610.35380.15360.6065-0.862625.714456.2265
392.26580.2466-0.31670.8245-0.22124.52580.0317-0.04510.4873-0.43620.0103-0.102-1.3252-0.33750.06810.62550.0191-0.11270.20060.04780.32012.900620.371965.584
401.4020.2494-1.51232.7362-1.45452.4304-0.05910.06680.1514-0.24920.03650.0163-0.57280.02060.0220.3576-0.062-0.08930.13820.08330.23316.574814.893764.5904
418.6892-2.80833.7612.9384-0.34088.0722-0.8739-1.28462.68370.19510.7467-1.9863-2.36632.50850.37980.8071-0.56810.21990.3722-0.16040.705124.247527.98565.5692
425.15041.13520.79082.0074-0.89631.7528-0.49170.0888-0.4403-0.80770.0867-0.36110.1390.59450.44920.494-0.07150.13420.29210.13490.23518.769313.097458.079
431.7978-0.82621.18286.22721.03972.3846-0.29180.4241-0.448-1.165-0.23540.77971.37180.7160.66011.17960.44680.64980.36560.12430.531823.1307-5.560146.3463
444.80480.17630.27621.92553.38924.75670.26091.0645-1.094-0.8026-0.3875-0.2974-0.7524-0.2491-0.02251.58550.27850.69290.59110.00210.712127.7803-13.02343.2528
451.17450.3754-2.17680.73861.49522.726-0.49770.7508-0.9205-0.4452-0.1437-0.65121.14680.44830.93331.02150.58580.7550.96690.32461.051932.9686-10.879156.2028
46-0.50030.78620.17232.26530.46412.676-0.7856-0.088-0.7603-0.5888-0.2888-0.43961.54121.32540.77690.60280.50050.54120.80420.48680.736727.8836-6.783665.5634
470.7421-0.4919-2.66754.6148-2.1177.9898-0.3821-0.7808-0.1003-0.686-0.616-0.591.43221.43920.93870.58240.2320.29090.50170.28540.422224.3798-1.157864.8091
483.286-1.2058-0.62680.369-0.59397.3204-0.68160.0942-2.6632-1.28940.28860.77323.1025-0.37570.7791.0854-0.0480.25920.1530.04980.87686.7812-13.948261.4586
491.5537-1.1485-1.860.99340.85763.7736-0.5642-0.061-0.4144-0.9485-0.1380.21090.67410.06220.59930.7784-0.04640.16090.30090.04290.336713.2441.709556.9243
503.08460.82452.03224.3631.60652.729-0.5892-0.68180.74440.9219-1.0709-1.00920.11282.06471.41120.56710.3345-0.2931.56290.56540.781626.6219-2.071899.9985
510.56840.1261.7044.30871.13773.86630.4613-0.70580.00150.4883-0.5-1.36980.05810.64450.1440.65070.3146-0.06831.65230.71650.89133.9948-6.8874103.0633
520.0148-0.44010.63831.8023-0.90952.7969-0.5597-0.7257-0.31240.7108-0.5646-1.05270.54282.12981.00120.73150.73690.25271.37820.74280.940731.3015-12.58490.6561
53-0.54212.12140.27171.2432-0.83492.9734-0.9845-1.0517-0.25170.36160.0177-1.69492.48422.56590.7398-0.58640.4150.8161.00650.72990.59427.6396-6.888180.7941
541.09990.7538-3.0541.39720.6278.1443-0.5163-1.21260.2617-0.197-0.4609-0.20651.11482.37282.78330.04550.4081-0.0170.53570.72450.258922.1016-3.256581.5677
550.24040.2784-0.03015.3084-0.11943.93180.08180.8862-0.19350.6231-0.0361-1.789-0.32192.63390.21210.5422-0.242-0.40571.36890.09770.954734.39514.977684.7519
562.6696-0.689-2.71182.1088-1.14062.6908-0.1547-0.8605-0.00570.2319-0.3688-0.3178-0.15641.46950.28920.2072-0.0611-0.03940.97510.23240.274519.52017.958889.4457
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1(CHAIN A AND RESID 3:29)
2X-RAY DIFFRACTION2(CHAIN A AND RESID 30:61)
3X-RAY DIFFRACTION3(CHAIN A AND RESID 62:104)
4X-RAY DIFFRACTION4(CHAIN A AND RESID 105:154)
5X-RAY DIFFRACTION5(CHAIN A AND RESID 155:193)
6X-RAY DIFFRACTION6(CHAIN A AND RESID 194:214)
7X-RAY DIFFRACTION7(CHAIN A AND RESID 215:256)
8X-RAY DIFFRACTION8(CHAIN B AND RESID 3:29)
9X-RAY DIFFRACTION9(CHAIN B AND RESID 30:61)
10X-RAY DIFFRACTION10(CHAIN B AND RESID 62:104)
11X-RAY DIFFRACTION11(CHAIN B AND RESID 105:154)
12X-RAY DIFFRACTION12(CHAIN B AND RESID 155:193)
13X-RAY DIFFRACTION13(CHAIN B AND RESID 194:214)
14X-RAY DIFFRACTION14(CHAIN B AND RESID 215:256)
15X-RAY DIFFRACTION15(CHAIN C AND RESID 3:29)
16X-RAY DIFFRACTION16(CHAIN C AND RESID 30:61)
17X-RAY DIFFRACTION17(CHAIN C AND RESID 62:104)
18X-RAY DIFFRACTION18(CHAIN C AND RESID 105:154)
19X-RAY DIFFRACTION19(CHAIN C AND RESID 155:193)
20X-RAY DIFFRACTION20(CHAIN C AND RESID 194:214)
21X-RAY DIFFRACTION21(CHAIN C AND RESID 215:256)
22X-RAY DIFFRACTION22(CHAIN D AND RESID 3:29)
23X-RAY DIFFRACTION23(CHAIN D AND RESID 30:61)
24X-RAY DIFFRACTION24(CHAIN D AND RESID 62:104)
25X-RAY DIFFRACTION25(CHAIN D AND RESID 105:154)
26X-RAY DIFFRACTION26(CHAIN D AND RESID 155:193)
27X-RAY DIFFRACTION27(CHAIN D AND RESID 194:214)
28X-RAY DIFFRACTION28(CHAIN D AND RESID 215:256)
29X-RAY DIFFRACTION29(CHAIN E AND RESID 3:29)
30X-RAY DIFFRACTION30(CHAIN E AND RESID 30:61)
31X-RAY DIFFRACTION31(CHAIN E AND RESID 62:104)
32X-RAY DIFFRACTION32(CHAIN E AND RESID 105:154)
33X-RAY DIFFRACTION33(CHAIN E AND RESID 155:193)
34X-RAY DIFFRACTION34(CHAIN E AND RESID 194:214)
35X-RAY DIFFRACTION35(CHAIN E AND RESID 215:256)
36X-RAY DIFFRACTION36(CHAIN F AND RESID 3:29)
37X-RAY DIFFRACTION37(CHAIN F AND RESID 30:61)
38X-RAY DIFFRACTION38(CHAIN F AND RESID 62:104)
39X-RAY DIFFRACTION39(CHAIN F AND RESID 105:154)
40X-RAY DIFFRACTION40(CHAIN F AND RESID 155:193)
41X-RAY DIFFRACTION41(CHAIN F AND RESID 194:214)
42X-RAY DIFFRACTION42(CHAIN F AND RESID 215:256)
43X-RAY DIFFRACTION43(CHAIN G AND RESID 3:29)
44X-RAY DIFFRACTION44(CHAIN G AND RESID 30:61)
45X-RAY DIFFRACTION45(CHAIN G AND RESID 62:104)
46X-RAY DIFFRACTION46(CHAIN G AND RESID 105:154)
47X-RAY DIFFRACTION47(CHAIN G AND RESID 155:193)
48X-RAY DIFFRACTION48(CHAIN G AND RESID 194:214)
49X-RAY DIFFRACTION49(CHAIN G AND RESID 215:256)
50X-RAY DIFFRACTION50(CHAIN H AND RESID 3:29)
51X-RAY DIFFRACTION51(CHAIN H AND RESID 30:61)
52X-RAY DIFFRACTION52(CHAIN H AND RESID 62:104)
53X-RAY DIFFRACTION53(CHAIN H AND RESID 105:154)
54X-RAY DIFFRACTION54(CHAIN H AND RESID 155:193)
55X-RAY DIFFRACTION55(CHAIN H AND RESID 194:214)
56X-RAY DIFFRACTION56(CHAIN H AND RESID 215:256)

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