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- PDB-7n56: Crystal Structure of deoxyuridine 5'-triphosphate nucleotidohydro... -

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Basic information

Entry
Database: PDB / ID: 7n56
TitleCrystal Structure of deoxyuridine 5'-triphosphate nucleotidohydrolase from Rickettsia prowazekii str. Madrid E
ComponentsDeoxyuridine 5'-triphosphate nucleotidohydrolase
KeywordsHYDROLASE / SSGCID / Deoxyuridine 5'-triphosphate nucleotidohydrolase / dut / Rickettsia prowazekii / nucleotide metabolism / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homology
Function and homology information


dUTP catabolic process / dUMP biosynthetic process / dUTP diphosphatase / dUTP diphosphatase activity / magnesium ion binding
Similarity search - Function
Deoxyuridine triphosphate nucleotidohydrolase / dUTPase-like / dUTPase / dUTPase, trimeric / dUTPase-like superfamily
Similarity search - Domain/homology
Deoxyuridine 5'-triphosphate nucleotidohydrolase
Similarity search - Component
Biological speciesRickettsia prowazekii (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.15 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: to be published
Title: Crystal Structure of deoxyuridine 5'-triphosphate nucleotidohydrolase from Rickettsia prowazekii str. Madrid E
Authors: Abendroth, J. / Weiss, M.J. / Calhoun, B. / Lorimer, D.D. / Horanyi, P.S. / Edwards, T.E.
History
DepositionJun 4, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Jul 7, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 18, 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
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Deoxyuridine 5'-triphosphate nucleotidohydrolase
B: Deoxyuridine 5'-triphosphate nucleotidohydrolase
C: Deoxyuridine 5'-triphosphate nucleotidohydrolase
D: Deoxyuridine 5'-triphosphate nucleotidohydrolase
E: Deoxyuridine 5'-triphosphate nucleotidohydrolase
F: Deoxyuridine 5'-triphosphate nucleotidohydrolase
G: Deoxyuridine 5'-triphosphate nucleotidohydrolase
H: Deoxyuridine 5'-triphosphate nucleotidohydrolase
I: Deoxyuridine 5'-triphosphate nucleotidohydrolase
J: Deoxyuridine 5'-triphosphate nucleotidohydrolase
K: Deoxyuridine 5'-triphosphate nucleotidohydrolase
L: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)196,89615
Polymers196,60812
Non-polymers2883
Water20,0151111
1
A: Deoxyuridine 5'-triphosphate nucleotidohydrolase
C: Deoxyuridine 5'-triphosphate nucleotidohydrolase
I: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)49,2484
Polymers49,1523
Non-polymers961
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Deoxyuridine 5'-triphosphate nucleotidohydrolase
D: Deoxyuridine 5'-triphosphate nucleotidohydrolase
J: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)49,2484
Polymers49,1523
Non-polymers961
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
E: Deoxyuridine 5'-triphosphate nucleotidohydrolase
G: Deoxyuridine 5'-triphosphate nucleotidohydrolase
K: Deoxyuridine 5'-triphosphate nucleotidohydrolase


Theoretical massNumber of molelcules
Total (without water)49,1523
Polymers49,1523
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
F: Deoxyuridine 5'-triphosphate nucleotidohydrolase
H: Deoxyuridine 5'-triphosphate nucleotidohydrolase
L: Deoxyuridine 5'-triphosphate nucleotidohydrolase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)49,2484
Polymers49,1523
Non-polymers961
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)100.370, 97.390, 100.540
Angle α, β, γ (deg.)90.000, 118.597, 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-IDDetails
d_1ens_1(chain "A" and ((resid 2 through 3 and (name N...
d_2ens_1(chain "B" and ((resid 2 through 3 and (name N...
d_3ens_1(chain "C" and ((resid 2 through 3 and (name N...
d_4ens_1(chain "D" and ((resid 2 through 3 and (name N...
d_5ens_1(chain "E" and ((resid 2 through 3 and (name N...
d_6ens_1(chain "F" and ((resid 2 through 3 and (name N...
d_7ens_1(chain "G" and ((resid 2 through 3 and (name N...
d_8ens_1(chain "H" and ((resid 2 through 3 and (name N...
d_9ens_1(chain "I" and ((resid 2 through 3 and (name N...
d_10ens_1(chain "J" and ((resid 2 through 3 and (name N...
d_11ens_1(chain "K" and ((resid 2 through 3 and (name N...
d_12ens_1(chain "L" and ((resid 2 through 3 and (name N...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1THRVALA1 - 5
d_12ens_1ILEGLNA7 - 36
d_13ens_1ILEGLYA38 - 43
d_14ens_1ILEILEA45
d_15ens_1ILEGLUA48 - 58
d_16ens_1PHEPROA60 - 66
d_17ens_1SERGLYA68 - 69
d_18ens_1ALAGLYA71 - 75
d_19ens_1THRTHRA77 - 84
d_110ens_1ASPTYRA86 - 89
d_111ens_1GLYGLYA91 - 101
d_112ens_1LYSGLYA103 - 110
d_113ens_1ARGALAA112 - 114
d_114ens_1METTYRA116 - 121
d_115ens_1ARGGLUA123 - 128
d_116ens_1SERSERA130
d_21ens_1THRVALC1 - 5
d_22ens_1ILEGLNC7 - 36
d_23ens_1ILEGLYC38 - 43
d_24ens_1ILEILEC45
d_25ens_1ILEGLUC48 - 58
d_26ens_1PHEPROC60 - 66
d_27ens_1SERGLYC68 - 69
d_28ens_1ALAGLYC71 - 75
d_29ens_1THRTHRC77 - 84
d_210ens_1ASPTYRC86 - 89
d_211ens_1GLYGLYC91 - 101
d_212ens_1LYSGLYC103 - 110
d_213ens_1ARGALAC112 - 114
d_214ens_1METTYRC116 - 121
d_215ens_1ARGGLUC123 - 128
d_216ens_1SERSERC130
d_31ens_1THRVALE4 - 8
d_32ens_1ILEGLNE10 - 39
d_33ens_1ILEGLYE41 - 46
d_34ens_1ILEILEE48
d_35ens_1ILEGLUE51 - 61
d_36ens_1PHEPROE63 - 69
d_37ens_1SERGLYE71 - 72
d_38ens_1ALAGLYE74 - 78
d_39ens_1THRTHRE80 - 87
d_310ens_1ASPTYRE89 - 92
d_311ens_1GLYGLYE94 - 104
d_312ens_1LYSGLYE106 - 113
d_313ens_1ARGALAE115 - 117
d_314ens_1METTYRE119 - 124
d_315ens_1ARGGLUE126 - 131
d_316ens_1SERSERE133
d_41ens_1THRVALF1 - 5
d_42ens_1ILEGLNF7 - 36
d_43ens_1ILEGLYF38 - 43
d_44ens_1ILEILEF45
d_45ens_1ILEGLUF48 - 58
d_46ens_1PHEPROF60 - 66
d_47ens_1SERGLYF68 - 69
d_48ens_1ALAGLYF71 - 75
d_49ens_1THRTHRF77 - 84
d_410ens_1ASPTYRF86 - 89
d_411ens_1GLYGLYF91 - 101
d_412ens_1LYSGLYF103 - 110
d_413ens_1ARGALAF112 - 114
d_414ens_1METTYRF116 - 121
d_415ens_1ARGGLUF123 - 128
d_416ens_1SERSERF130
d_51ens_1THRVALG1 - 5
d_52ens_1ILEGLNG7 - 36
d_53ens_1ILEGLYG38 - 43
d_54ens_1ILEILEG45
d_55ens_1ILEGLUG48 - 58
d_56ens_1PHEPROG60 - 66
d_57ens_1SERGLYG68 - 69
d_58ens_1ALAGLYG71 - 75
d_59ens_1THRTHRG77 - 84
d_510ens_1ASPTYRG86 - 89
d_511ens_1GLYGLYG91 - 101
d_512ens_1LYSGLYG103 - 110
d_513ens_1ARGALAG112 - 114
d_514ens_1METTYRG116 - 121
d_515ens_1ARGGLUG123 - 128
d_516ens_1SERSERG130
d_61ens_1THRVALH1 - 5
d_62ens_1ILEGLNH7 - 36
d_63ens_1ILEGLYH38 - 43
d_64ens_1ILEILEH45
d_65ens_1ILEGLUH48 - 58
d_66ens_1PHEPROH60 - 66
d_67ens_1SERGLYH68 - 69
d_68ens_1ALAGLYH71 - 75
d_69ens_1THRTHRH77 - 84
d_610ens_1ASPTYRH86 - 89
d_611ens_1GLYGLYH91 - 101
d_612ens_1LYSGLYH103 - 110
d_613ens_1ARGALAH112 - 114
d_614ens_1METTYRH116 - 121
d_615ens_1ARGGLUH123 - 128
d_616ens_1SERSERH130
d_71ens_1THRVALJ1 - 5
d_72ens_1ILEGLNJ7 - 36
d_73ens_1ILEGLYJ38 - 43
d_74ens_1ILEILEJ45
d_75ens_1ILEGLUJ48 - 58
d_76ens_1PHEPROJ60 - 66
d_77ens_1SERGLYJ68 - 69
d_78ens_1ALAGLYJ71 - 75
d_79ens_1THRTHRJ77 - 84
d_710ens_1ASPTYRJ86 - 89
d_711ens_1GLYGLYJ91 - 101
d_712ens_1LYSGLYJ103 - 110
d_713ens_1ARGALAJ112 - 114
d_714ens_1METTYRJ116 - 121
d_715ens_1ARGGLUJ123 - 128
d_716ens_1SERSERJ130
d_81ens_1THRVALK1 - 5
d_82ens_1ILEGLNK7 - 36
d_83ens_1ILEGLYK38 - 43
d_84ens_1ILEILEK45
d_85ens_1ILEGLUK48 - 58
d_86ens_1PHEPROK60 - 66
d_87ens_1SERGLYK68 - 69
d_88ens_1ALAGLYK71 - 75
d_89ens_1THRTHRK77 - 84
d_810ens_1ASPTYRK86 - 89
d_811ens_1GLYGLYK91 - 101
d_812ens_1LYSGLYK103 - 110
d_813ens_1ARGALAK112 - 114
d_814ens_1METTYRK116 - 121
d_815ens_1ARGGLUK123 - 128
d_816ens_1SERSERK130
d_91ens_1THRVALL5 - 9
d_92ens_1ILEGLNL11 - 40
d_93ens_1ILEGLYL42 - 47
d_94ens_1ILEILEL49
d_95ens_1ILEGLUL52 - 62
d_96ens_1PHEPROL64 - 70
d_97ens_1SERGLYL72 - 73
d_98ens_1ALAGLYL75 - 79
d_99ens_1THRTHRL81 - 88
d_910ens_1ASPTYRL90 - 93
d_911ens_1GLYGLYL95 - 105
d_912ens_1LYSGLYL107 - 114
d_913ens_1ARGALAL116 - 118
d_914ens_1METTYRL120 - 125
d_915ens_1ARGGLUL127 - 132
d_916ens_1SERSERL134
d_101ens_1THRVALM5 - 9
d_102ens_1ILEGLNM11 - 40
d_103ens_1ILEGLYM42 - 47
d_104ens_1ILEILEM49
d_105ens_1ILEGLUM52 - 62
d_106ens_1PHEPROM64 - 70
d_107ens_1SERGLYM72 - 73
d_108ens_1ALAGLYM75 - 79
d_109ens_1THRTHRM81 - 88
d_1010ens_1ASPTYRM90 - 93
d_1011ens_1GLYGLYM95 - 105
d_1012ens_1LYSGLYM107 - 114
d_1013ens_1ARGALAM116 - 118
d_1014ens_1METTYRM120 - 125
d_1015ens_1ARGGLUM127 - 132
d_1016ens_1SERSERM134
d_111ens_1THRVALN5 - 9
d_112ens_1ILEGLNN11 - 40
d_113ens_1ILEGLYN42 - 47
d_114ens_1ILEILEN49
d_115ens_1ILEGLUN52 - 62
d_116ens_1PHEPRON64 - 70
d_117ens_1SERGLYN72 - 73
d_118ens_1ALAGLYN75 - 79
d_119ens_1THRTHRN81 - 88
d_1110ens_1ASPTYRN90 - 93
d_1111ens_1GLYGLYN95 - 105
d_1112ens_1LYSGLYN107 - 114
d_1113ens_1ARGALAN116 - 118
d_1114ens_1METTYRN120 - 125
d_1115ens_1ARGGLUN127 - 132
d_1116ens_1SERSERN134
d_121ens_1THRVALO4 - 8
d_122ens_1ILEGLNO10 - 39
d_123ens_1ILEGLYO41 - 46
d_124ens_1ILEILEO48
d_125ens_1ILEGLUO51 - 61
d_126ens_1PHEPROO63 - 69
d_127ens_1SERGLYO71 - 72
d_128ens_1ALAGLYO74 - 78
d_129ens_1THRTHRO80 - 87
d_1210ens_1ASPTYRO89 - 92
d_1211ens_1GLYGLYO94 - 104
d_1212ens_1LYSGLYO106 - 113
d_1213ens_1ARGALAO115 - 117
d_1214ens_1METTYRO119 - 124
d_1215ens_1ARGGLUO126 - 131
d_1216ens_1SERSERO133

NCS oper:
IDCodeMatrixVector
1given(-0.998845526259, 0.039040139466, -0.0279907517297), (0.0387199679581, 0.999179348924, 0.011890868986), (0.0284320022727, 0.0107933402799, -0.999537455553)27.5995047482, -26.4813534392, 43.3204229597
2given(-0.498148816211, -0.854772316457, -0.14564355093), (0.852784909116, -0.452582511037, -0.260628028975), (0.156861900065, -0.254034166449, 0.954390374315)55.4336930645, 0.0106542013709, -0.0584689508323
3given(0.528879538896, 0.843005741019, 0.0981211187515), (0.832557957864, -0.492903768394, -0.252770888158), (-0.164723040688, 0.215376869027, -0.962537855959)-27.4046509257, -24.2855372508, 45.3060509438
4given(0.49085322167, 0.352820769047, 0.796605686463), (0.35821522718, -0.915202880681, 0.18462269148), (0.794194539009, 0.194733644043, -0.575616054402)4.17662498422, 2.10056472527, -6.86296823848
5given(-0.462175912315, -0.394396112692, -0.794257598245), (0.399939863161, -0.892098845853, 0.21025640319), (-0.791480594791, -0.220479830192, 0.570041325298)70.1097529952, -25.4517143652, -36.7729447274
6given(-0.181263542648, 0.769456144832, -0.612438379992), (-0.925956839672, 0.0762475295764, 0.369851653095), (0.331281540643, 0.634132127726, 0.698662282806)69.7926273824, -27.2539821434, -37.0126694954
7given(-0.22502044033, 0.763784604759, -0.604978411984), (-0.921577705964, 0.0347387097943, 0.386636462213), (0.316323146963, 0.644535724048, 0.69606994413)45.2364063277, -4.10515461286, -80.7028723118
8given(-0.489986029447, 0.858947129886, 0.14873976942), (-0.860707035926, -0.449646976504, -0.238748811158), (-0.138192218502, -0.245004948076, 0.959622574851)27.7352245121, 46.8135540747, 7.89876753041
9given(0.46789157989, -0.864063341618, -0.185666397444), (-0.876568871882, -0.426921814327, -0.222181856369), (0.112714162005, 0.266706404354, -0.957164150791)1.3193073846, 21.5808115708, 37.0017703306
10given(0.643825806439, -0.0534468083679, -0.763303196403), (0.585008905434, 0.677377649881, 0.446009080629), (0.493206763464, -0.733691323457, 0.467380070561)60.3359030487, -78.038451275, -19.770087172
11given(0.661915057417, -0.0109744909918, -0.749498510547), (0.54511484384, 0.693369824899, 0.471262233735), (0.514507787881, -0.720498332036, 0.464934285402)33.3620043486, -54.565849472, -64.4785622552

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Components

#1: Protein
Deoxyuridine 5'-triphosphate nucleotidohydrolase / dUTPase / dUTP pyrophosphatase


Mass: 16383.980 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Rickettsia prowazekii (strain Madrid E) (bacteria)
Strain: Madrid E / Gene: dut, RP399 / Plasmid: RiprA.10050.a.A1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9ZDD2, dUTP diphosphatase
#2: Chemical ChemComp-SO4 / SULFATE ION / Sulfate


Mass: 96.063 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: SO4
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1111 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestN

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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: 2.19 Å3/Da / Density % sol: 43.95 %
Crystal growTemperature: 287 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: RigakuReagents JCSG+ screen, condition H7: 25% (w/V) PEG 3350, 100mM BisTris / HCl pH 6.5, 200mM ammonium sulfate: RiprA.10050.a.A1.PW00480 at 48mg/ml: tray 320497 h7: cryo: 15% EG: puck: lrw3-2

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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: Apr 8, 2021 / 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: 2.15→50 Å / Num. obs: 91387 / % possible obs: 98.7 % / Redundancy: 3.629 % / Biso Wilson estimate: 35.916 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.045 / Rrim(I) all: 0.053 / Χ2: 0.955 / Net I/σ(I): 18.57
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
2.15-2.212.6070.2154.3161880.9520.2791.6
2.21-2.273.0170.1855.864750.9680.22597.1
2.27-2.333.5890.1836.8264950.9770.21699.6
2.33-2.43.7940.1657.8862110.9840.19399.7
2.4-2.483.8080.1458.8760550.9850.16899.7
2.48-2.573.8020.12410.1359080.9890.14599.7
2.57-2.673.8090.10411.8756440.9910.12199.6
2.67-2.783.8140.08414.3354630.9940.09899.6
2.78-2.93.8040.06617.0552110.9960.07799.6
2.9-3.043.8050.05520.1250640.9970.06599.6
3.04-3.213.7890.04524.2247330.9980.05399.7
3.21-3.43.7850.03927.3544880.9980.04699.4
3.4-3.633.7730.03331.1742310.9990.03899.4
3.63-3.933.7520.03133.6739630.9990.03699.3
3.93-4.33.7380.02836.7236410.9990.03399.2
4.3-4.813.7290.02639.6433000.9990.03199.4
4.81-5.553.7180.02738.4228960.9990.03299.1
5.55-6.83.6990.02737.9224650.9990.03198.8
6.8-9.623.6650.02638.9319120.9990.03198.3
9.62-503.4410.02641.4310440.9990.0394.5

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Processing

Software
NameVersionClassification
PHENIX1.18 4224refinement
XDSdata reduction
XSCALEdata scaling
PDB_EXTRACT3.27data extraction
MoRDaphasing
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 3mdx as per MoRDa

3mdx


Resolution: 2.15→48.69 Å / SU ML: 0.2195 / Cross valid method: FREE R-VALUE / σ(F): 1.37 / Phase error: 20.9003
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.2006 1866 2.04 %0
Rwork0.1587 89457 --
obs0.1595 91323 98.84 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 32.86 Å2
Refinement stepCycle: LAST / Resolution: 2.15→48.69 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12059 0 15 1111 13185
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.006812458
X-RAY DIFFRACTIONf_angle_d0.846816935
X-RAY DIFFRACTIONf_chiral_restr0.0622068
X-RAY DIFFRACTIONf_plane_restr0.00592137
X-RAY DIFFRACTIONf_dihedral_angle_d12.20884656
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.425419292246
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.328708173383
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS0.416493310717
ens_1d_5AX-RAY DIFFRACTIONTorsion NCS0.34473272847
ens_1d_6AX-RAY DIFFRACTIONTorsion NCS0.396036493481
ens_1d_7AX-RAY DIFFRACTIONTorsion NCS0.436606208045
ens_1d_8AX-RAY DIFFRACTIONTorsion NCS0.445515146629
ens_1d_9AX-RAY DIFFRACTIONTorsion NCS0.407346989803
ens_1d_10AX-RAY DIFFRACTIONTorsion NCS0.706104951161
ens_1d_11AX-RAY DIFFRACTIONTorsion NCS0.348135334286
ens_1d_12AX-RAY DIFFRACTIONTorsion NCS0.397782322749
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.15-2.210.29811660.2066291X-RAY DIFFRACTION91.72
2.21-2.270.2471200.18866783X-RAY DIFFRACTION97.57
2.27-2.350.23871520.18526911X-RAY DIFFRACTION99.82
2.35-2.430.21811490.17446906X-RAY DIFFRACTION99.76
2.43-2.530.23161140.1816967X-RAY DIFFRACTION99.87
2.53-2.640.25351400.17216974X-RAY DIFFRACTION99.82
2.64-2.780.22891780.17356870X-RAY DIFFRACTION99.73
2.78-2.960.20451270.16926950X-RAY DIFFRACTION99.73
2.96-3.180.19371680.17036894X-RAY DIFFRACTION99.83
3.18-3.50.21621330.16316967X-RAY DIFFRACTION99.65
3.5-4.010.1761600.1476964X-RAY DIFFRACTION99.64
4.01-5.050.15711560.12396956X-RAY DIFFRACTION99.55
5.05-48.690.16761030.14697024X-RAY DIFFRACTION98.21
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)
10.642775630645-0.240531572-0.1025615551151.299456513410.5214557946142.45642030470.00744170702790.03237471516350.0676554770804-0.06847654424020.00847235398720.0852604471257-0.260855555897-0.17677201788-0.006949667175390.1383123606020.0229542461112-0.005715028336210.1172287047990.01429353246080.20046831694819.722381386516.989066849141.0746491733
20.8092507498590.2494500989320.2441160580161.417686837830.09345369836832.318423198730.00155033151681-0.0130429626957-0.0005992271559940.102212947952-0.0146326487243-0.0771287212058-0.2633023459570.09855210114670.02454240390720.160895739668-0.0175286723978-0.01577519588760.123009436374-0.006025662354630.1727628132427.17900678511-8.498843808142.85063726325
30.5707037420370.366460139165-0.2149514882561.57861319618-0.03898774528321.95461159099-0.04694727690460.0148887158628-0.0434635119845-0.08596025597180.02788278618450.009399450981240.177051159554-0.07317234855180.02383097092250.1476946466550.0234617478265-0.01065623269480.11037569365-0.0001087577000550.21144909700724.8155080795-1.6927492980437.7721101607
41.11033476813-0.358446338519-0.1768979884891.84055242405-0.03912356521822.23362493031-0.0439728692244-0.0696387094802-0.1228668682470.1433319442480.02746648572560.05247866091040.323762716746-0.03407165394180.02960292658230.226494006855-0.04943626340720.0002591555381550.127159599844-0.004870817265180.2240233792911.35040389983-26.67372016296.02883452695
51.041442352470.309648498241-0.6507982982452.05695587793-0.1286375335361.68579296384-0.103395271657-0.109822515051-0.1459076868210.03288537355560.0497018945707-0.1218019595350.3190041389830.4661396916220.1035720434030.2108209417330.0500738868264-0.02150130619590.2884216462560.006497278848590.15514995814247.5034227062-47.459472800411.6719908054
61.52177382331-0.303886841775-0.8825222619311.987078202710.2806158513532.06459585685-0.0802295774938-0.0633833321329-0.08276553138970.1503944255780.0525694190639-0.1934932197380.3357414812310.3219305657870.07865708962470.2206121087680.0475164764514-0.05204870811740.221545510819-0.007222166440350.17551173146421.4724372109-24.0120907235-32.5039433303
70.7515190378830.117767922196-0.3190637701611.300070258440.4717040148481.629874404330.0406370017528-0.08077617623240.0711104919937-0.05537136269720.139882900035-0.174096966301-0.2514339960020.684856876586-0.1470275321960.193427830162-0.07853722878110.005297331797210.367000361895-0.0173750450110.22008511733153.8922111086-29.11549663899.09920366229
81.64675608757-0.00572297711996-0.3887217362931.027779926990.2727836055521.615531348610.0830560330627-0.1395128669450.177014628165-0.02122409533320.151424482362-0.334540895609-0.2567377648710.6500143827-0.1855957066360.19931146143-0.0737750640357-0.0005984647394340.299434954232-0.03226872746080.27753769726628.4591536479-6.19954705175-34.9323494655
91.98846325804-0.03262559754020.02751308632271.08861049747-0.2435333535712.37279197355-0.0286268161589-0.02033664181710.000608321264234-0.02023762077510.0225639388687-0.233343854988-0.021675915830.3378284908990.02772348458950.150955760736-0.005138747097810.00150175715820.117141550011-0.01760095710660.24650080416838.747404927212.271074754139.8172663129
102.15847593411-0.0175725982935-0.2792527699780.7854937851440.22193490112.32622995199-0.007527207445680.0989291248011-0.08942632496380.0623817298315-0.0802078442050.2511989192170.0633045841154-0.5686944041530.1052340706140.183879844382-0.001897198591370.01775769229180.2027156982780.009666677582350.239116631324-12.1729265836-12.19342154755.03749217059
111.10565600961-0.203353051171-0.3723686265161.593833078640.3551462774923.28957275419-0.02363999163910.1112944334010.0593127025068-0.06713438887130.01386691965140.0777505137562-0.0197689018414-0.08502341893960.006854147228790.126492901202-0.0214869927591-0.03560222924990.2152943727850.02283292457720.19938769354541.6717094911-36.9251032832-3.56855173411
121.49263092818-0.6397635358360.1626684723941.73485485981-0.004735601658672.831364309830.01850341998740.2389900172550.0547734321041-0.0972459657606-0.0669080957165-0.0256624002528-0.133409914745-0.002720857805820.05053694077990.151709746089-0.00298115645125-0.01958257532840.173018973881-0.016840312390.16987478322616.564652601-13.1277674138-47.1893887916
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11(chain 'A' and resid 2 through 133)AA2 - 1331 - 132
22(chain 'B' and resid 2 through 201)BC - D2 - 2011
33(chain 'C' and resid -1 through 133)CE-1 - 1331 - 135
44(chain 'D' and resid 2 through 133)DF2 - 1331 - 132
55(chain 'E' and resid 2 through 133)EG2 - 1331 - 132
66(chain 'F' and resid 2 through 133)FH2 - 1331 - 132
77(chain 'G' and resid 2 through 133)GJ2 - 1331 - 132
88(chain 'H' and resid 2 through 134)HK2 - 1341 - 133
99(chain 'I' and resid -2 through 133)IL-2 - 1331 - 136
1010(chain 'J' and resid -2 through 131)JM-2 - 1311 - 134
1111(chain 'K' and resid -2 through 134)KN-2 - 1341 - 137
1212(chain 'L' and resid -1 through 137)LO-1 - 1371 - 139

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