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- PDB-6day: Xanthomonas albilineans Dihydropteroate synthase with 4-aminobenz... -

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Basic information

Entry
Database: PDB / ID: 6day
TitleXanthomonas albilineans Dihydropteroate synthase with 4-aminobenzoic acid at 1.65 A
ComponentsDihydropteroate synthase
KeywordsTRANSFERASE / pABA
Function / homology
Function and homology information


dihydropteroate synthase / dihydropteroate synthase activity / folic acid biosynthetic process / tetrahydrofolate biosynthetic process / metal ion binding / cytosol
Similarity search - Function
Dihydropteroate synthase signature 1. / Dihydropteroate synthase / Dihydropteroate synthase domain / Dihydropteroate synthase signature 2. / Dihydropteroate synthase-like / Pterin-binding domain / Pterin binding enzyme / Pterin-binding domain profile. / Dihydropteroate synthase-like / TIM Barrel ...Dihydropteroate synthase signature 1. / Dihydropteroate synthase / Dihydropteroate synthase domain / Dihydropteroate synthase signature 2. / Dihydropteroate synthase-like / Pterin-binding domain / Pterin binding enzyme / Pterin-binding domain profile. / Dihydropteroate synthase-like / TIM Barrel / Alpha-Beta Barrel / Alpha Beta
Similarity search - Domain/homology
4-AMINOBENZOIC ACID / Dihydropteroate synthase
Similarity search - Component
Biological speciesXanthomonas albilineans GPE PC73 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.65 Å
AuthorsOliveira, A.A. / Guido, R.V.C. / Lima, G.M.A. / Bueno, R.V. / Maluf, F.V.
Funding support Brazil, 1items
OrganizationGrant numberCountry
Sao Paulo Research Foundation (FAPESP)2015/07005-3 Brazil
CitationJournal: To Be Published
Title: Xanthomonas albilineans Dihydropteroate synthase with 4-aminobenzoic acid
Authors: Oliveira, A.A. / Guido, R.V.C. / Lima, G.M.A. / Maluf, F.V. / Bueno, R.V.
History
DepositionMay 2, 2018Deposition site: RCSB / Processing site: RCSB
SupersessionJun 6, 2018ID: 5UUR
Revision 1.0Jun 6, 2018Provider: repository / Type: Initial release
Revision 1.1Jan 1, 2020Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2Oct 4, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id
Revision 1.3Dec 25, 2024Group: Advisory / Derived calculations / Structure summary
Category: pdbx_entry_details / pdbx_validate_close_contact / struct_conn

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Dihydropteroate synthase
B: Dihydropteroate synthase
C: Dihydropteroate synthase
D: Dihydropteroate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)129,48421
Polymers127,5344
Non-polymers1,95017
Water11,818656
1


  • Idetical with deposited unit
  • defined by author&software
  • Evidence: gel filtration
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4220 Å2
ΔGint-79 kcal/mol
Surface area20710 Å2
MethodPISA
2
B: Dihydropteroate synthase
C: Dihydropteroate synthase
D: Dihydropteroate synthase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)97,13416
Polymers95,6513
Non-polymers1,48313
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4860 Å2
ΔGint-45 kcal/mol
Surface area21620 Å2
MethodPISA
Unit cell
Length a, b, c (Å)82.589, 75.387, 89.106
Angle α, β, γ (deg.)90.000, 101.102, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-ID
11
21
31
41

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11SERSERILEILE(chain 'A' and ((resid 5 and (name N or name...AA5 - 255 - 25
12VALVALTHRTHR(chain 'A' and ((resid 5 and (name N or name...AA28 - 2928 - 29
13THRTHRGLYGLY(chain 'A' and ((resid 5 and (name N or name...AA41 - 4941 - 49
14LEULEUGLUGLU(chain 'A' and ((resid 5 and (name N or name...AA52 - 6552 - 65
15VALVALMETMET(chain 'A' and ((resid 5 and (name N or name...AA74 - 14674 - 146
16PROPROILEILE(chain 'A' and ((resid 5 and (name N or name...AA157 - 182157 - 182
17ARGARGPHEPHE(chain 'A' and ((resid 5 and (name N or name...AA185 - 193185 - 193
18GLYGLYLEULEU(chain 'A' and ((resid 5 and (name N or name...AA196 - 237196 - 237
19GLNGLNVALVAL(chain 'A' and ((resid 5 and (name N or name...AA240 - 281240 - 281
21SERSERILEILE(chain 'B' and (resid 5 through 26 or resid 28...BB5 - 255 - 25
22VALVALTHRTHR(chain 'B' and (resid 5 through 26 or resid 28...BB28 - 2928 - 29
23THRTHRGLYGLY(chain 'B' and (resid 5 through 26 or resid 28...BB41 - 4941 - 49
24LEULEUGLUGLU(chain 'B' and (resid 5 through 26 or resid 28...BB52 - 6552 - 65
25VALVALMETMET(chain 'B' and (resid 5 through 26 or resid 28...BB74 - 14674 - 146
26PROPROILEILE(chain 'B' and (resid 5 through 26 or resid 28...BB157 - 182157 - 182
27ARGARGPHEPHE(chain 'B' and (resid 5 through 26 or resid 28...BB185 - 193185 - 193
28GLYGLYLEULEU(chain 'B' and (resid 5 through 26 or resid 28...BB196 - 237196 - 237
29GLNGLNVALVAL(chain 'B' and (resid 5 through 26 or resid 28...BB240 - 281240 - 281
31SERSERILEILE(chain 'C' and ((resid 5 and (name N or name...CC5 - 255 - 25
32VALVALTHRTHR(chain 'C' and ((resid 5 and (name N or name...CC28 - 2928 - 29
33THRTHRGLYGLY(chain 'C' and ((resid 5 and (name N or name...CC41 - 4941 - 49
34LEULEUGLUGLU(chain 'C' and ((resid 5 and (name N or name...CC52 - 6552 - 65
35VALVALMETMET(chain 'C' and ((resid 5 and (name N or name...CC74 - 14674 - 146
36PROPROILEILE(chain 'C' and ((resid 5 and (name N or name...CC157 - 182157 - 182
37ARGARGPHEPHE(chain 'C' and ((resid 5 and (name N or name...CC185 - 193185 - 193
38GLYGLYLEULEU(chain 'C' and ((resid 5 and (name N or name...CC196 - 237196 - 237
39GLNGLNVALVAL(chain 'C' and ((resid 5 and (name N or name...CC240 - 281240 - 281
41SERSERILEILE(chain 'D' and ((resid 5 and (name N or name...DD5 - 255 - 25
42VALVALTHRTHR(chain 'D' and ((resid 5 and (name N or name...DD28 - 2928 - 29
43THRTHRGLYGLY(chain 'D' and ((resid 5 and (name N or name...DD41 - 4941 - 49
44LEULEUGLUGLU(chain 'D' and ((resid 5 and (name N or name...DD52 - 6552 - 65
45VALVALMETMET(chain 'D' and ((resid 5 and (name N or name...DD74 - 14674 - 146
46PROPROILEILE(chain 'D' and ((resid 5 and (name N or name...DD157 - 182157 - 182
47ARGARGPHEPHE(chain 'D' and ((resid 5 and (name N or name...DD185 - 193185 - 193
48GLYGLYLEULEU(chain 'D' and ((resid 5 and (name N or name...DD196 - 237196 - 237
49GLNGLNVALVAL(chain 'D' and ((resid 5 and (name N or name...DD240 - 281240 - 281

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Components

#1: Protein
Dihydropteroate synthase / DHPS / Dihydropteroate pyrophosphorylase


Mass: 31883.580 Da / Num. of mol.: 4
Source method: isolated from a genetically manipulated source
Details: CTC + Natural source
Source: (gene. exp.) Xanthomonas albilineans GPE PC73 (bacteria)
Strain: GPE PC73 / CFBP 7063 / Gene: folP, XALc_1165 / Plasmid: pETTrx / Details (production host): Thioredoxin + 6xHis / Cell line (production host): DE3 / Production host: Escherichia coli (E. coli) / Strain (production host): Rosetta 2 / References: UniProt: D2UDM3, dihydropteroate synthase
#2: Chemical
ChemComp-PAB / 4-AMINOBENZOIC ACID


Mass: 137.136 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C7H7NO2
#3: Chemical
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: SO4
#4: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C3H8O3
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 656 / Source method: isolated from a natural source / Formula: H2O
Has protein modificationN

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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: 2.13 Å3/Da / Density % sol: 42.37 %
Crystal growTemperature: 291.15 K / Method: vapor diffusion, hanging drop / pH: 6.5
Details: Polyethylene glycol 3.350, Bis-tris pH 6.5, Lithium sulfate

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Data collection

DiffractionMean temperature: 100 K / Ambient temp details: Liquid Nitrogen
Diffraction sourceSource: SYNCHROTRON / Site: LNLS / Beamline: W01B-MX2 / Wavelength: 1.4567 Å
DetectorType: DECTRIS PILATUS 2M / Detector: PIXEL / Date: Oct 28, 2014
RadiationMonochromator: Si-111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.4567 Å / Relative weight: 1
ReflectionResolution: 1.65→32.75 Å / Num. obs: 127875 / % possible obs: 98.95 % / Redundancy: 2 % / Biso Wilson estimate: 23.28 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.02261 / Rpim(I) all: 0.02261 / Rrim(I) all: 0.03197 / Net I/σ(I): 13.89
Reflection shellResolution: 1.65→1.71 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.2204 / Mean I/σ(I) obs: 2.8 / Num. unique obs: 12436 / CC1/2: 0.937 / Rpim(I) all: 0.2204 / Rrim(I) all: 0.3117 / % possible all: 96.89

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Processing

Software
NameVersionClassification
PHENIX1.13_2998refinement
XDSdata reduction
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 1AJ0

1aj0


Resolution: 1.65→32.75 Å / SU ML: 0.1905 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 27.5706
RfactorNum. reflection% reflection
Rfree0.2161 6370 4.99 %
Rwork0.1775 --
obs0.1794 127623 98.97 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 39.55 Å2
Refinement stepCycle: LAST / Resolution: 1.65→32.75 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms7668 0 128 656 8452
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01077926
X-RAY DIFFRACTIONf_angle_d1.168610818
X-RAY DIFFRACTIONf_chiral_restr0.07441328
X-RAY DIFFRACTIONf_plane_restr0.00771412
X-RAY DIFFRACTIONf_dihedral_angle_d6.31565544
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.65-1.670.32132100.28183881X-RAY DIFFRACTION95.94
1.67-1.690.31642090.26873912X-RAY DIFFRACTION97.22
1.69-1.710.3082190.25283982X-RAY DIFFRACTION97.52
1.71-1.730.34381880.25793935X-RAY DIFFRACTION97.47
1.73-1.750.30832130.24373984X-RAY DIFFRACTION96.79
1.75-1.780.27012300.23093993X-RAY DIFFRACTION99.36
1.78-1.80.28622220.214037X-RAY DIFFRACTION99.14
1.8-1.830.25512380.22244011X-RAY DIFFRACTION99.32
1.83-1.860.26452110.21584051X-RAY DIFFRACTION99.28
1.86-1.890.29992060.20054046X-RAY DIFFRACTION99.53
1.89-1.920.25742040.20144047X-RAY DIFFRACTION99.3
1.92-1.960.25691970.20634067X-RAY DIFFRACTION99.49
1.96-1.990.25191900.19164073X-RAY DIFFRACTION99.53
1.99-2.030.25491790.18734097X-RAY DIFFRACTION99.35
2.03-2.080.23491860.18854053X-RAY DIFFRACTION99.55
2.08-2.130.26151930.17864069X-RAY DIFFRACTION99.44
2.13-2.180.23232300.1794061X-RAY DIFFRACTION99.4
2.18-2.240.20871940.18164083X-RAY DIFFRACTION99.23
2.24-2.310.24792090.18573999X-RAY DIFFRACTION99.06
2.31-2.380.21692020.18124104X-RAY DIFFRACTION99.49
2.38-2.460.21982180.1764016X-RAY DIFFRACTION99.06
2.46-2.560.22292330.17994032X-RAY DIFFRACTION99.32
2.56-2.680.19842180.1834076X-RAY DIFFRACTION99.28
2.68-2.820.22332410.18544034X-RAY DIFFRACTION99.56
2.82-30.23412120.18814067X-RAY DIFFRACTION99.35
3-3.230.23512080.17494090X-RAY DIFFRACTION99.49
3.23-3.550.20852050.15984097X-RAY DIFFRACTION99.42
3.55-4.070.17272180.14214101X-RAY DIFFRACTION99.75
4.07-5.120.15642480.13734095X-RAY DIFFRACTION99.56
5.12-33.070.20622390.18754160X-RAY DIFFRACTION98.94
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)
12.87790762622-0.214475889265-0.1233762884692.55491720076-0.9763187142894.68841450549-0.0884768892392-0.08200830286550.2563364101160.00764597474110.1912831948750.0431813176802-0.16490904506-0.416715917238-0.03285644147250.2166565336440.0139470491925-0.01322027529860.1852773197450.01957194431460.230639646789-9.4405405315813.63605561427.67809591807
26.658768098892.3898767411-0.8176351726812.16041824102-0.6436844671081.65986234399-0.320271924524-0.241580536656-0.129327894778-0.07142028702620.2705509806590.0563511577324-0.0878554916098-0.489827845680.06188747031590.3012517483410.06438183850820.004698566594960.3638241841150.09976552782220.277214273537-17.669013986410.86852982410.1525762391
31.91183254573-0.03760435867130.1908898726061.841049678770.7723395813722.655172981830.01339173413810.108608159262-0.1433155056270.08467121748050.1095929738960.1683105107070.0295787577408-0.397538482047-0.1004501976480.2315043912570.0209984612366-0.004251629003880.2930716052910.08143387753380.224411795622-19.02182417858.01900168197-3.05544155011
42.59706601828-0.3364144519811.332936329530.4603527824470.07298994855531.839887285450.07718511643070.551975472161-0.0505326458723-0.03247142934420.02296034694710.00533125398510.03033482917180.204333247733-0.1157236462760.2178330146430.00519358222962-0.0009358921758060.2908812249540.0135704110350.224170756162-2.913501703364.74871152452-5.00678538995
51.525595775760.2280128699060.234637713050.964105752231-1.564708037292.756275193910.2404584883370.446107002302-0.465058389833-0.0786174088646-0.07580696856120.005956547568960.02176470025680.39295908442-0.1312509033350.2470928937320.081590707397-0.03937371914160.418591546572-0.09639751997280.32337753716526.5587868036-4.0280030268212.4164834534
63.164351284691.949711978831.786534934071.777304366671.317316250262.336064426610.06008712258080.365020180811-0.192170192027-0.0777920729704-0.00848730011798-0.00980634655219-0.1755578041420.388114094441-0.05065680311490.2803726909280.0538130993813-0.01920790207750.431332479187-0.1073808336370.27167961711433.60410091570.14534130898316.251641803
72.06349437047-0.07600713318920.4444537040490.712040866214-0.1727417968430.906738065883-0.03912363038581.116959763330.0584753044868-0.0978195053924-0.0276099384721-0.088370929599-0.05153467065680.916123478134-0.1142820735650.243261050999-0.000619060779911-0.005728298909821.06672612647-0.08199393335670.31836289794538.80691212643.633190317595.3842693161
81.38677682585-0.366537395456-0.01247641030660.5602614616890.01253034669530.159250562409-0.09857855187440.1838531934890.206857624317-0.1081543303080.2396225438450.0633624654989-0.004485314096190.3149427871660.2762684859260.258399606597-0.215735165413-0.0773724075671.613261226070.3205206485830.48258111676438.009830331912.5296224775-6.67772122515
92.73240495372-0.774593326492-0.4535000746721.564988269420.2547813968581.71577002749-0.06520874381430.4637731010110.207538857666-0.09983495034440.3067183261860.0217699806074-0.03581439881790.917575189457-0.2945392377890.211263476861-0.0739543211352-0.00488081376760.970873642340.1242912048760.35700872202329.580675465810.5663354296-2.06383197665
103.38907740408-0.743800541424-2.032588851842.781662648120.2253272712453.01804256901-0.2074310167990.7903180052750.4178039658410.05102678696340.0333044798680.068025016788-0.1041248364660.5149491034390.04463886062990.211764243687-0.0842310504229-0.05691441544970.51220484840.03029169572740.30635296894720.563673418411.50929947243.63213204622
111.86434741075-0.0690224836728-0.4044738690351.501511685830.3316491285533.179542706970.04707667086810.9722846765290.120901321278-0.065680197827-0.0394283343937-0.02673520397160.1044156004620.5656461166870.02983313576920.172732838958-0.00255874248474-0.008708543322380.486742239878-0.000993645042520.22138515946218.34347906335.20116374071.51363192653
123.816299049851.807653675595.734951902922.118811911942.339466684318.735566350520.2907419323290.93313975637-0.394768886839-0.354417232403-0.1099007511670.06192882511990.1414840838990.380458192968-0.1588288202990.26317494740.0976038944089-0.03290061902710.524022137656-0.1531428806950.31087757815211.4373276325-2.73318176007-2.90898063044
133.330332932230.108625320656-0.3917790444342.571750075290.9544731372974.7772324172-0.1228099672680.2818628245780.03692178116660.1272771665270.0575192506996-0.04695771993530.05968032275430.07860604530330.05958700044420.2005938133260.00157017161317-0.01513305999150.1569282765610.0396268236820.21004208851742.399418720113.735703524838.0783480416
146.43672106984-2.86686115666-0.4750371968321.854628619510.5623065363821.0603916202-0.1615213005230.20246478415-0.2873944085030.1604374160860.06131375038160.1214695008460.005127010468450.2472103210340.08883348612150.231084461914-0.01588112494940.01087146275550.2593696040850.01745248267590.22035029009750.470979874610.984382374134.8787338497
151.321940459280.214793754089-0.1370763361831.04114775874-0.549414282552.053065648040.0240542731534-0.0559765109747-0.118564787045-0.0595681221099-0.0223160473867-0.03844992812470.1094332861830.205325062076-0.006446710634580.1908483561850.007126615075950.0189283592170.1785205570760.005961837615440.18216044858551.64731756986.9286378655248.3474016863
161.77419739540.3075655765950.681940865970.649953232526-0.04762578414480.924927769050.00112332366617-0.227546108078-0.02781784134050.0508529053593-0.0007222965418240.02321949170010.021212256518-0.00778044822114-0.007732338806130.185244732469-0.003497554683240.02348074762370.2098462435060.0215773131810.17760893506135.74596134335.0062200793150.5072060846
175.479612925693.305897228893.783428558844.097850295212.726605343665.519540238910.22024437177-0.639812160387-0.2751550292290.27758471742-0.07130186227020.1168969868340.66659655355-0.271885647923-0.1186486614280.261355934684-0.00523099045220.01697775401160.3389236528490.09032955178010.2348268365684.1541418729-7.6688359617248.8586754935
180.1524572899460.1237611253050.6319254882050.5573057319391.945925467887.033200344410.07768407643970.1640134520220.0468578227732-0.1039507691340.1083096273080.0497893936669-0.7111325459350.453667061145-0.1618531662450.304920876638-0.01818899281320.01249423989180.2721762800390.03370125596090.2796823963437.005428310491.0895324675725.7052566842
194.39886420303-2.369777850445.613503254993.12237787078-2.880828062047.166364015240.110059638650.238429682102-0.253746222864-0.09551320642930.0877352764548-0.1804430781370.01498730389740.350962801159-0.140618437060.2472305230430.008829467958660.01331978789570.1960772520950.01167173243580.2812671500768.74663186871-5.1260398494726.9035641101
200.657142901244-0.9361985747620.9166360496841.45012570964-1.343533037371.28565702323-0.3420320239170.2854031072490.6517446524190.269749828077-0.0813165062361-0.513951539907-0.6515597160820.1859200889950.2804939920560.3836403334180.00175723172262-0.05857401207060.249399775910.08934323033970.3867153551612.236504959185.3286531249131.9629904875
215.75429638662-4.470919520670.6456302468128.33267026243-1.114678652032.954837495890.08808338152150.285018449164-0.266159842673-0.246887598968-0.02299550175680.117443472211-0.0269929734729-0.225116858635-0.06101286823740.244850764637-0.0159082496060.00602054716420.214428206203-0.001457628478550.202536170044-3.73303853899-3.568967185326.5755943045
221.72874929432-0.567348354024-0.1990327595211.915350661790.7467791983421.63229214567-0.0217772042478-0.122078167630.0129054017892-0.0776067004125-0.008977088797910.0709512576687-0.0162580498605-0.2595909304180.01516528233360.17779489580.006186184426010.01118551351640.2273410504560.03828874538340.203192028343-6.390112252511.508535911837.2915330198
234.11013054592.471406245741.400687404165.554824903962.098626975642.58241252408-0.111262607403-0.3705918269840.39461529847-0.2188654542920.05116061571180.236804453488-0.205869652858-0.1316059156460.01723338265420.1833690097530.04197883801950.02971278706930.282924624978-0.01005819145850.205301469586-5.6659472719.5288759136144.0693872219
248.08769125864.756034628490.5420412392873.838604221760.4859579581231.240717854450.132103570053-0.5073124759970.6435076171830.3903695535670.06223432004530.179945114093-0.157569779715-0.273254070713-0.240603752690.2355275205980.07822043113430.03609109341890.409801011947-0.07912052872870.288105730558-5.3159063579413.061896001952.3516827134
254.896516378692.77308222285-0.6552017845062.93034188887-0.6269808769421.38603458078-0.0589209646717-0.1836392165170.2724568724560.008674953763520.1447758286350.16453352537-0.01662690719-0.177542753697-0.07975045488490.2085259164350.0177902484040.02352625622770.29061763368-0.03423685336660.2400051601462.7837744843711.320571036347.0645570805
262.943773780220.526055905697-0.2249005041452.47016342677-0.280732939662.09907440189-0.0250840264011-0.1177628672310.269658881089-0.07354168417370.0150563417229-0.0781930721714-0.1123778263830.0101928652411-0.0226186346430.1616540095520.00687740244549-0.007053898552370.1820949848650.008660032462170.20534729780513.04264138249.8888735950342.624344046
276.20459447056-1.456437385174.748011215922.72240415163-1.517730578813.71364712720.182253511032-0.736031708588-0.3796190893750.323848660070.114866243837-0.004276732168880.0251837773434-0.421951706931-0.2655457581840.206389359909-0.02724155524030.01744127444110.3004424491820.07143230158770.23870848431721.1937291649-1.9806861475948.3929556692
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 5 through 54 )
2X-RAY DIFFRACTION2chain 'A' and (resid 55 through 93 )
3X-RAY DIFFRACTION3chain 'A' and (resid 94 through 161 )
4X-RAY DIFFRACTION4chain 'A' and (resid 162 through 282 )
5X-RAY DIFFRACTION5chain 'B' and (resid 5 through 54 )
6X-RAY DIFFRACTION6chain 'B' and (resid 55 through 93 )
7X-RAY DIFFRACTION7chain 'B' and (resid 94 through 161 )
8X-RAY DIFFRACTION8chain 'B' and (resid 162 through 180 )
9X-RAY DIFFRACTION9chain 'B' and (resid 181 through 207 )
10X-RAY DIFFRACTION10chain 'B' and (resid 208 through 241 )
11X-RAY DIFFRACTION11chain 'B' and (resid 242 through 264 )
12X-RAY DIFFRACTION12chain 'B' and (resid 265 through 282 )
13X-RAY DIFFRACTION13chain 'C' and (resid 3 through 54 )
14X-RAY DIFFRACTION14chain 'C' and (resid 55 through 93 )
15X-RAY DIFFRACTION15chain 'C' and (resid 94 through 161 )
16X-RAY DIFFRACTION16chain 'C' and (resid 162 through 282 )
17X-RAY DIFFRACTION17chain 'D' and (resid 4 through 20 )
18X-RAY DIFFRACTION18chain 'D' and (resid 21 through 40 )
19X-RAY DIFFRACTION19chain 'D' and (resid 41 through 54 )
20X-RAY DIFFRACTION20chain 'D' and (resid 55 through 75 )
21X-RAY DIFFRACTION21chain 'D' and (resid 76 through 93 )
22X-RAY DIFFRACTION22chain 'D' and (resid 94 through 129 )
23X-RAY DIFFRACTION23chain 'D' and (resid 130 through 161 )
24X-RAY DIFFRACTION24chain 'D' and (resid 162 through 179 )
25X-RAY DIFFRACTION25chain 'D' and (resid 180 through 207 )
26X-RAY DIFFRACTION26chain 'D' and (resid 208 through 264 )
27X-RAY DIFFRACTION27chain 'D' and (resid 265 through 282 )

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