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- PDB-8egm: Crystal Structure of UDP-N-acetylmuramate-L-alanine ligase (UDP-N... -

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Basic information

Entry
Database: PDB / ID: 8egm
TitleCrystal Structure of UDP-N-acetylmuramate-L-alanine ligase (UDP-N-acetylmuramoyl-L-alanine synthetase, MurC) Pseudomonas aeruginosa in complex with compound AZ13644908
ComponentsUDP-N-acetylmuramate--L-alanine ligase
KeywordsLIGASE / SSGCID / murC / UDP-N-acetylmuramoyl-L-alanine synthetase / Cell wall biogenesis / peptidoglycan biosynthesis / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homology
Function and homology information


UDP-N-acetylmuramate-L-alanine ligase / UDP-N-acetylmuramate-L-alanine ligase activity / peptidoglycan biosynthetic process / cell wall organization / regulation of cell shape / cell division / ATP binding / cytoplasm
Similarity search - Function
UDP-N-acetylmuramate--L-alanine ligase / : / Mur ligase, N-terminal catalytic domain / Mur ligase family, catalytic domain / Mur ligase, C-terminal / Mur ligase, C-terminal domain superfamily / Mur ligase, glutamate ligase domain / Mur ligase, central / Mur-like, catalytic domain superfamily / Mur ligase middle domain
Similarity search - Domain/homology
Chem-WIU / UDP-N-acetylmuramate--L-alanine ligase
Similarity search - Component
Biological speciesPseudomonas aeruginosa PAO1 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)HHSN272201700059C United States
CitationJournal: to be published
Title: Crystal Structure of UDP-N-acetylmuramate-L-alanine ligase (UDP-N-acetylmuramoyl-L-alanine synthetase, MurC) Pseudomonas aeruginosa
Authors: Abendroth, J. / Horanyi, P.S. / Hill, P. / Lorimer, D.D. / Edwards, T.E.
History
DepositionSep 12, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 5, 2022Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: UDP-N-acetylmuramate--L-alanine ligase
B: UDP-N-acetylmuramate--L-alanine ligase
C: UDP-N-acetylmuramate--L-alanine ligase
D: UDP-N-acetylmuramate--L-alanine ligase
E: UDP-N-acetylmuramate--L-alanine ligase
F: UDP-N-acetylmuramate--L-alanine ligase
G: UDP-N-acetylmuramate--L-alanine ligase
H: UDP-N-acetylmuramate--L-alanine ligase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)276,52224
Polymers271,8138
Non-polymers4,70916
Water15,871881
1
A: UDP-N-acetylmuramate--L-alanine ligase
F: UDP-N-acetylmuramate--L-alanine ligase
G: UDP-N-acetylmuramate--L-alanine ligase
H: UDP-N-acetylmuramate--L-alanine ligase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)138,26112
Polymers135,9074
Non-polymers2,3558
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: UDP-N-acetylmuramate--L-alanine ligase
C: UDP-N-acetylmuramate--L-alanine ligase
D: UDP-N-acetylmuramate--L-alanine ligase
E: UDP-N-acetylmuramate--L-alanine ligase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)138,26112
Polymers135,9074
Non-polymers2,3558
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)285.260, 109.200, 108.710
Angle α, β, γ (deg.)90.000, 112.403, 90.000
Int Tables number5
Space group name H-MC121
Space group name HallC2y
Symmetry operation#1: x,y,z
#2: -x,y,-z
#3: x+1/2,y+1/2,z
#4: -x+1/2,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 15 through 16 or resid 18...
d_2ens_1(chain "B" and (resid 15 through 16 or resid 18...
d_3ens_1(chain "C" and (resid 15 through 16 or resid 18...
d_4ens_1(chain "D" and (resid 15 through 16 or resid 18...
d_5ens_1(chain "E" and (resid 15 through 16 or resid 18...
d_6ens_1(chain "F" and (resid 15 through 16 or resid 18...
d_7ens_1(chain "G" and (resid 15 through 16 or resid 18...
d_8ens_1(chain "H" and (resid 15 through 16 or resid 18...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1HISARGA1 - 2
d_12ens_1ILEASPA4 - 62
d_13ens_1LEUARGA64 - 82
d_14ens_1PROVALA84 - 85
d_15ens_1PROALAA87 - 89
d_16ens_1METVALA91 - 195
d_17ens_1PHETHRA197 - 253
d_18ens_1LEUVALA255 - 266
d_19ens_1METVALA268 - 282
d_110ens_1ALAASPA284 - 291
d_111ens_1ALAGLYA293 - 303
d_112ens_1908908B
d_113ens_1SO4SO4C
d_21ens_1HISARGD1 - 2
d_22ens_1ILEASPD4 - 62
d_23ens_1LEUARGD64 - 82
d_24ens_1PROVALD84 - 85
d_25ens_1PROALAD87 - 89
d_26ens_1METVALD91 - 195
d_27ens_1PHETHRD197 - 253
d_28ens_1LEUVALD255 - 266
d_29ens_1METVALD268 - 282
d_210ens_1ALAASPD284 - 291
d_211ens_1ALAGLYD293 - 303
d_212ens_1908908E
d_213ens_1SO4SO4F
d_31ens_1HISARGG1 - 2
d_32ens_1ILEASPG4 - 62
d_33ens_1LEUARGG64 - 82
d_34ens_1PROVALG84 - 85
d_35ens_1PROALAG87 - 89
d_36ens_1METVALG91 - 195
d_37ens_1PHETHRG197 - 253
d_38ens_1LEUVALG255 - 266
d_39ens_1METVALG268 - 282
d_310ens_1ALAASPG284 - 291
d_311ens_1ALAGLYG293 - 303
d_312ens_1908908H
d_313ens_1SO4SO4I
d_41ens_1HISARGJ1 - 2
d_42ens_1ILEASPJ4 - 62
d_43ens_1LEUARGJ64 - 82
d_44ens_1PROVALJ84 - 85
d_45ens_1PROALAJ87 - 89
d_46ens_1METVALJ91 - 195
d_47ens_1PHETHRJ197 - 253
d_48ens_1LEUVALJ255 - 266
d_49ens_1METVALJ268 - 282
d_410ens_1ALAASPJ284 - 291
d_411ens_1ALAGLYJ293 - 303
d_412ens_1908908K
d_413ens_1SO4SO4L
d_51ens_1HISARGM1 - 2
d_52ens_1ILEASPM4 - 62
d_53ens_1LEUARGM64 - 82
d_54ens_1PROVALM84 - 85
d_55ens_1PROALAM87 - 89
d_56ens_1METVALM91 - 195
d_57ens_1PHETHRM197 - 253
d_58ens_1LEUVALM255 - 266
d_59ens_1METVALM268 - 282
d_510ens_1ALAASPM284 - 291
d_511ens_1ALAGLYM293 - 303
d_512ens_1908908N
d_513ens_1SO4SO4O
d_61ens_1HISARGP1 - 2
d_62ens_1ILEASPP4 - 62
d_63ens_1LEUARGP64 - 82
d_64ens_1PROVALP84 - 85
d_65ens_1PROALAP87 - 89
d_66ens_1METVALP91 - 195
d_67ens_1PHETHRP197 - 253
d_68ens_1LEUVALP255 - 266
d_69ens_1METVALP268 - 282
d_610ens_1ALAASPP284 - 291
d_611ens_1ALAGLYP293 - 303
d_612ens_1908908Q
d_613ens_1SO4SO4R
d_71ens_1HISARGS1 - 2
d_72ens_1ILEASPS4 - 62
d_73ens_1LEUARGS64 - 82
d_74ens_1PROVALS84 - 85
d_75ens_1PROALAS87 - 89
d_76ens_1METVALS91 - 195
d_77ens_1PHETHRS197 - 253
d_78ens_1LEUVALS255 - 266
d_79ens_1METVALS268 - 282
d_710ens_1ALAASPS284 - 291
d_711ens_1ALAGLYS293 - 303
d_712ens_1908908T
d_713ens_1SO4SO4U
d_81ens_1HISARGV1 - 2
d_82ens_1ILEASPV4 - 62
d_83ens_1LEUARGV64 - 82
d_84ens_1PROVALV84 - 85
d_85ens_1PROALAV87 - 89
d_86ens_1METVALV91 - 195
d_87ens_1PHETHRV197 - 253
d_88ens_1LEUVALV255 - 266
d_89ens_1METVALV268 - 282
d_810ens_1ALAASPV284 - 291
d_811ens_1ALAGLYV293 - 303
d_812ens_1908908W
d_813ens_1SO4SO4X

NCS oper:
IDCodeMatrixVector
1given(-0.854589137797, 0.38960062339, -0.343349326216), (0.376771819007, 0.0101582296332, -0.926250401766), (-0.357379912643, -0.920927882424, -0.155471648265)-80.0724344569, -48.0205642084, 21.2313108606
2given(0.999991398334, 5.73775384991E-5, -0.00414728404346), (-6.00558695722E-5, 0.999999789744, -0.000645681976074), (0.00414724612382, 0.000645925490883, 0.999991191526)-14.3375062216, -54.6679521733, 41.3171945289
3given(0.709374531957, -0.00608845988404, 0.70480543703), (-0.00450739574978, -0.999981429463, -0.00410172072439), (0.704817321577, -0.000267180812212, -0.709388801589)2.53353047214, 2.95776058281, 0.998560917917
4given(-0.856207613913, -0.382598796064, -0.347169530816), (-0.372526265083, -0.00838441378427, 0.927983773257), (-0.357956287415, 0.923876540917, -0.135349301603)-57.9361569242, -3.29942295432, -31.5252577755
5given(-0.857209590096, 0.382571664777, -0.344718203692), (0.377658157277, 0.0119418449301, -0.92586808379), (-0.350094322847, -0.923848642175, -0.154717973944)-65.7385755896, 6.60169417761, -19.7863028254
6given(0.712472573654, -0.00617833571282, 0.701672758456), (-0.0103830964027, -0.999944583374, 0.00173824346393), (0.701623134667, -0.00852398668855, -0.712497241083)16.7660769582, 57.683828782, -40.1911551397
7given(-0.858733173522, -0.374273367083, -0.349995404807), (-0.373429708213, -0.0106296920296, 0.927597575822), (-0.350895411366, 0.92725749193, -0.130636725091)-44.1187524398, 51.3366102079, -72.5068600977

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Components

#1: Protein
UDP-N-acetylmuramate--L-alanine ligase / UDP-N-acetylmuramoyl-L-alanine synthetase


Mass: 33976.645 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa PAO1 (bacteria)
Strain: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1
Gene: murC, PA4411 / Plasmid: PsaeA.00137.b.B5 / Production host: Escherichia coli BL21(DE3) (bacteria)
References: UniProt: Q9HW02, UDP-N-acetylmuramate-L-alanine ligase
#2: Chemical
ChemComp-WIU / (2R)-2-({4-[(5-tert-butyl-1-methyl-1H-pyrazol-3-yl)amino]-1H-pyrazolo[3,4-d]pyrimidin-6-yl}amino)-2-phenylethyl (2-aminoethyl)carbamate


Mass: 492.577 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C24H32N10O2 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: SO4
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 881 / 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: 2.9 Å3/Da / Density % sol: 57.59 %
Crystal growTemperature: 287 K / Method: vapor diffusion, sitting drop / pH: 6.3
Details: Molecular Dimensions Morpheus A1/A10 optimization condition: 100mM BisTris / HCl pH 6.3, 30mM Li2SO4, 30mM K2SO4, 14% (w/V) PEG 3000, 19% (V/V) 1,2.6-hexanetriol: PsaeA.00137.b.B5.PW37941 at ...Details: Molecular Dimensions Morpheus A1/A10 optimization condition: 100mM BisTris / HCl pH 6.3, 30mM Li2SO4, 30mM K2SO4, 14% (w/V) PEG 3000, 19% (V/V) 1,2.6-hexanetriol: PsaeA.00137.b.B5.PW37941 at 12mg/ml, apo crystals soaked for 4h with 0.5mM BSI111801/AZ13644908, tray 325295 c1: cryo: direct: puck onk6-1

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 21-ID-F / Wavelength: 0.97872 Å
DetectorType: RAYONIX MX-300 / Detector: CCD / Date: Jul 28, 2022 / Details: Beryllium Lenses
RadiationMonochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 2.2→50 Å / Num. obs: 156126 / % possible obs: 99.8 % / Redundancy: 4.657 % / Biso Wilson estimate: 46.124 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.061 / Rrim(I) all: 0.068 / Χ2: 0.901 / Net I/σ(I): 14.32
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
2.2-2.264.6660.6422.2115140.8770.72699.8
2.26-2.324.6660.522.69112380.920.58899.8
2.32-2.394.670.4213.31109040.9410.47599.9
2.39-2.464.6740.3583.86106130.9580.40599.9
2.46-2.544.6810.2944.69102340.9720.33399.9
2.54-2.634.6730.2365.7799450.980.26799.8
2.63-2.734.6820.1887.2696050.9870.21299.8
2.73-2.844.6740.1429.3792150.9920.16199.8
2.84-2.974.6820.11311.5988990.9940.12899.9
2.97-3.114.6810.08913.9384620.9960.10199.8
3.11-3.284.6710.06817.9280690.9980.07799.7
3.28-3.484.6590.05222.0376570.9980.05899.8
3.48-3.724.6530.04425.171300.9990.0599.8
3.72-4.024.6450.03729.3867280.9990.04299.8
4.02-4.44.6450.0333.3661480.9990.03499.9
4.4-4.924.6280.02836.4556270.9990.03199.8
4.92-5.684.630.02934.4149230.9990.03399.6
5.68-6.964.5840.02933.641830.9990.03399.7
6.96-9.844.5410.02341.232550.9990.02699.5
9.84-504.260.02143.1417770.9990.02496.5

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Processing

Software
NameVersionClassification
XDSdata reduction
XSCALEdata scaling
PHENIX1.20.1 dev 4694refinement
PDB_EXTRACT3.27data extraction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: pdb entry 6X9N, MurC same crystal form

6x9n


Resolution: 2.2→42.66 Å / SU ML: 0.1857 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 28.7867
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.2124 1915 1.23 %0
Rwork0.182 153968 --
obs0.1824 155883 99.75 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 45.16 Å2
Refinement stepCycle: LAST / Resolution: 2.2→42.66 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17884 0 328 881 19093
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.007218858
X-RAY DIFFRACTIONf_angle_d0.877625767
X-RAY DIFFRACTIONf_chiral_restr0.05523019
X-RAY DIFFRACTIONf_plane_restr0.00753367
X-RAY DIFFRACTIONf_dihedral_angle_d13.40816755
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.264766715738
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.173407102358
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS0.187981311536
ens_1d_5AX-RAY DIFFRACTIONTorsion NCS0.231118143947
ens_1d_6AX-RAY DIFFRACTIONTorsion NCS0.257512275412
ens_1d_7AX-RAY DIFFRACTIONTorsion NCS0.190595414978
ens_1d_8AX-RAY DIFFRACTIONTorsion NCS0.221905550291
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.2-2.260.28541480.2510953X-RAY DIFFRACTION99.71
2.26-2.320.32851260.237610984X-RAY DIFFRACTION99.84
2.32-2.380.26061500.224110928X-RAY DIFFRACTION99.81
2.38-2.460.28711210.222811001X-RAY DIFFRACTION99.82
2.46-2.550.29591010.221210988X-RAY DIFFRACTION99.87
2.55-2.650.236870.209211027X-RAY DIFFRACTION99.89
2.65-2.770.26591540.202910946X-RAY DIFFRACTION99.88
2.77-2.920.23771440.20710964X-RAY DIFFRACTION99.87
2.92-3.10.20831140.209911052X-RAY DIFFRACTION99.87
3.1-3.340.25881170.19211029X-RAY DIFFRACTION99.88
3.34-3.680.21271750.185710956X-RAY DIFFRACTION99.88
3.68-4.210.18621540.154411038X-RAY DIFFRACTION99.96
4.21-5.30.19621540.138211084X-RAY DIFFRACTION99.85
5.3-42.660.15461700.164211018X-RAY DIFFRACTION98.4
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
17.52350013350.332326945279-1.712363485024.942944147070.3430250852934.068340234650.052278809063-0.320854478866-0.9175112892640.572434851735-0.1083518154360.3963967336480.444753894908-0.2309753801970.07166242981590.398259912552-0.0121020841878-0.02881249830990.2868638453250.07706639419240.404745830631-37.22074926364.70734610154-34.5276032025
22.276065822190.422571484511-0.3841406768142.16253852936-1.890832270194.75485548787-0.070768759286-0.00509542598729-0.1352825964960.05521973166250.003875964257890.01436955736740.1013517933350.005932418489620.0786644315750.3147788208690.032377844231-0.01638086075330.304618628534-0.006276325353670.230845479901-33.058366331418.23781396-49.4585530812
33.11247229074-0.109202057752-0.07004490645281.79672610851-0.2293189153093.332970706770.02280027806320.287001195998-0.01454562563020.038152984896-0.0879617378527-0.06992756618440.02682308484150.005595818705890.06551898967540.308849555538-0.016946664868-0.07041034445750.3742117659090.03015462318570.186604187496-34.824707007829.452657372-61.4798373941
47.85642190819-3.922984061032.13707267785.95557770579-2.169429816042.085910201420.0548629538963-0.593139017934-0.1840990509520.5174281790360.01790227517620.2359834503740.40193393863-0.0743703109035-0.1090879987410.405081070726-0.1122585632160.03286444538180.3684881061620.05096958501190.323272784437-35.3542827739-27.295238223531.3787989099
56.4961436588-4.645691781550.3674884868556.711735134810.4339875279774.73283773934-0.424910531037-1.23495097886-0.7826731916931.14771842080.4949367896830.3382191402130.761464234779-0.276759970569-0.09511806949090.565634866517-0.07987272896960.0222325379160.5689912756830.1157484280.406673023066-33.9621594938-32.008829629638.1424543603
62.40235342221.20186623965-0.3089278461593.96525205043-0.8814167101281.533079758990.0176534265677-0.0559015930165-0.2242513356210.0341675186061-0.003789823696090.08496328741020.0820028295105-0.0755236921872-0.02865067771690.273379591868-0.06175890335690.01001090844440.25844849195-0.01838695267470.260894165614-27.7486712059-14.356937172923.9430597395
72.75319398435-0.02911629156540.1812405090093.78729848909-0.1861588798131.93014610952-0.0129256575532-0.0252572985270.08515487974560.1321869937510.0132778012602-0.1371681271840.0101739801616-0.0401775801827-0.001826842291470.247897053078-0.0972571565242-0.03148957115270.200194597157-0.005580505232230.221539013345-17.6556005311-3.99137918916.0579951569
88.44996522063-0.476051703415-2.670572654133.623035556790.3522965428163.29057789831-0.0415882335188-0.221794999391-1.177877855520.206969129249-0.1299945784230.37184343230.509725705296-0.1980170429210.153470015570.426780105056-0.0941775814194-0.03700404369310.3110202369870.02469350535020.423098123884-51.4727006409-49.90404518936.57179646746
90.8093950468890.355925521995-0.9670353648821.28228070061-2.048148171413.510990972-0.05700709581190.0243681855613-0.108516925496-0.0191972837401-0.003344248366660.004747562695490.146790773074-0.1331247823530.04912317718560.344789901561-0.0198308742203-0.03823399003630.360309965602-0.05854749182630.258712854514-46.8775618473-36.4350030705-8.42737566269
102.47169576005-0.274862086583-0.2154235833671.91438642123-0.1218016649933.390688383270.006173010935110.1251316407080.03913599608340.0642735239311-0.0141506725381-0.03348357329270.0712332555762-0.1758235139550.0117184218160.292529288136-0.0280564311172-0.0657421679250.365182644541-0.01038571301290.171234456073-49.0520651299-25.1575757004-20.2784193398
114.727848210450.1473408425941.977408125913.230218725811.511028388877.56017042741-0.304147928230.4674312438760.756640955084-0.707469455291-0.1461063696210.0185830699168-0.923463465816-0.004715912448670.4108501101750.454502832277-0.0290253673489-0.02265844123120.3453579251340.0859390106040.435387952936-48.2361400108-1.57892871249-0.710705788764
123.214598368651.13366879692-1.372564425721.82576527713-1.570252010871.50898142554-0.110578160041-0.004582381801190.0364142986613-0.07109799806450.057368377026-0.0201440387536-0.0125424257723-0.04549743077510.05918089761230.295050354068-0.02624526250290.06250273094660.365874392727-0.04229414890210.307376023499-55.8095138149-14.862051803512.9924259515
133.309935158610.079845059435-0.5811113567921.67349293683-0.2796982349552.39635251720.0561381060831-0.1699293734180.01395128799780.0227451503365-0.0489466306821-0.0968835961145-0.0532225080137-0.153875546617-0.00721353089410.239354157496-0.02665931419530.05747828601420.3934804145970.01840160108920.324200322479-65.6740386424-26.014481670420.1591476009
146.140465974082.6815835681.534722263784.719401914121.000604205434.55397081808-0.01084058025550.8298081209870.410919137384-0.4552941552430.177626274568-0.233638994254-0.3594747187730.526049770004-0.1478943657770.3952646334970.02372080528410.0535254615190.3960365332760.06994229602930.299789318268-15.8918728222-21.4390937386-9.06445118826
151.80510489413-0.07558045981830.1634441633233.58628726907-2.497759910842.174762930840.04757562558990.0831218459068-0.0829523954436-0.0593281823620.050459554048-0.002539006085690.04533981229640.00521483882507-0.1024491106670.3107815064060.0393075331629-0.02222103112950.230635077862-0.03858067980880.275951144703-19.5650869785-37.29778551633.79240988852
162.96189906912-0.2471672268040.2913061526153.23972076062-0.6299324922362.024857721150.121605574940.0608542577598-0.237813485862-0.021034667774-0.007415720884220.05023847737790.0923743609837-0.0952406336748-0.1168037063090.2775903822140.0214023302874-0.0366035216380.2102768327290.03516459800540.302195886543-18.0720931458-47.64104137916.5178360892
175.17598956531-3.210277490181.190560048385.79711608343-1.542838995334.28515182156-0.115381518302-0.641108573638-0.2980720406630.4200902214690.2265926751270.266745582420.272434731644-0.136241579076-0.1010310890270.336956092327-0.01195678368380.03677404466120.3317630931870.06641622343990.26311675211-20.077467054324.3981358244-5.88307104235
182.550367116192.41063921061-0.6766635719824.34784051792-1.023774133231.3682343178-0.0042538168962-0.1571463851040.08396888712880.03156713350470.04155956933580.106090616086-0.0401738483799-0.0502232880817-0.03513324200170.2712584788880.00726891384803-0.02427458106790.227425974951-0.02627855464280.256397817587-13.389962242440.2626285528-17.3862018592
192.772995400540.210940427010.5737032006143.56433692691-0.008558232475022.45746395551-0.0736446036208-0.02986965202120.2100372894170.121941573730.0268297884216-0.153663426939-0.00890084147996-0.04182098094460.03535472120510.244171870648-0.0306334281931-0.02642934590130.1860913262420.008878554917350.243097865567-3.3840678935950.7300580448-25.3434720556
203.99765377033-0.8729362397841.377948812754.339866400631.177935851945.27473631564-0.09411032773050.5212567391090.763661986536-0.63140239593-0.09084738593370.00893336197768-0.7655484895590.02080984039290.1344052881310.4007810056610.0137552453126-0.009809843965860.3114802048290.1282437547790.446377592483-34.060038261153.1420454861-41.6734283072
212.359298400941.19809273326-1.85985757861.32616585543-0.95463876392.91389957325-0.07031385409510.05600374125460.193521477372-0.02419405433280.05180229907740.032633123937-0.229845386186-0.1662138062750.004123901915310.255242480340.0677137500640.01973378203970.2906751962080.01952492711420.339123368525-41.568449144539.6629151402-28.0513553354
223.20233537148-0.0709683769597-0.3142513903352.20872047312-0.2016950921673.78372824944-0.00589388842686-0.08056237690510.05325384867890.0386153291797-0.0323060332879-0.04324663905230.0151676538638-0.2655947227250.05162643852170.1628026355810.04465861403150.05999645617410.2996175049850.03585372563870.297431534167-51.399924371628.5220425162-21.1207613161
234.9671563762.217355947580.4711396548295.596175804731.164226900743.92298623028-0.1212569051160.6822322459220.405335087687-0.3446345436310.34808078879-0.374874672602-0.4327877043690.435403456004-0.1854894165630.3403740829760.015190672950.02665661506450.41974259160.06031551495450.363320617902-1.9856786650832.4190096086-48.3298563588
241.33932060717-0.7316966558070.5559919583284.95509288653-2.151958567011.908296526330.04315050764960.211831116055-0.0531866493085-0.381019478660.0309373910420.08415095117480.164888651152-0.0104517509641-0.06477932056170.3007812941950.0819563978070.00834461176920.3088776435780.005423681276910.263649465333-6.2228181763214.1307463692-37.693000515
252.79215545788-0.05857808289130.3364793246753.20164609671-0.1274739713762.166378261140.1083350364430.0289498409614-0.105683160086-0.03235808199540.00348485538596-0.0958294731110.0454894552364-0.0621097424358-0.1251982210840.2363510814210.0902113773115-0.001396955364440.2166215812420.05852661671930.275207983988-3.810597435946.98490610822-24.9854978085
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11chain 'A' and (resid 15 through 99 )AA15 - 991 - 83
22chain 'A' and (resid 100 through 177 )AA100 - 17784 - 161
33chain 'A' and (resid 178 through 319 )AA178 - 319162 - 303
44chain 'B' and (resid 15 through 46 )BD15 - 461 - 32
55chain 'B' and (resid 47 through 99 )BD47 - 9933 - 83
66chain 'B' and (resid 100 through 177 )BD100 - 17784 - 161
77chain 'B' and (resid 178 through 319 )BD178 - 319162 - 303
88chain 'C' and (resid 15 through 99 )CG15 - 991 - 83
99chain 'C' and (resid 100 through 177 )CG100 - 17784 - 161
1010chain 'C' and (resid 178 through 319 )CG178 - 319162 - 303
1111chain 'D' and (resid 15 through 99 )DJ15 - 991 - 83
1212chain 'D' and (resid 100 through 177 )DJ100 - 17784 - 161
1313chain 'D' and (resid 178 through 319 )DJ178 - 319162 - 303
1414chain 'E' and (resid 15 through 99 )EM15 - 991 - 83
1515chain 'E' and (resid 100 through 177 )EM100 - 17784 - 161
1616chain 'E' and (resid 178 through 319 )EM178 - 319162 - 303
1717chain 'F' and (resid 15 through 99 )FP15 - 991 - 83
1818chain 'F' and (resid 100 through 177 )FP100 - 17784 - 161
1919chain 'F' and (resid 178 through 319 )FP178 - 319162 - 303
2020chain 'G' and (resid 15 through 99 )GS15 - 991 - 83
2121chain 'G' and (resid 100 through 177 )GS100 - 17784 - 161
2222chain 'G' and (resid 178 through 319 )GS178 - 319162 - 303
2323chain 'H' and (resid 15 through 114 )HV15 - 1141 - 98
2424chain 'H' and (resid 115 through 177 )HV115 - 17799 - 161
2525chain 'H' and (resid 178 through 319 )HV178 - 319162 - 303

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