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- PDB-8egl: Crystal Structure of Guanylate kinase from Pseudomonas aeruginosa... -

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Basic information

Entry
Database: PDB / ID: 8egl
TitleCrystal Structure of Guanylate kinase from Pseudomonas aeruginosa PAO1 in complex with GMP and ADP
ComponentsGuanylate kinase
KeywordsTRANSFERASE / SSGCID / ATP-binding / Nucleotide-binding / GMP kinase / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease
Function / homology
Function and homology information


guanylate kinase / guanylate kinase activity / phosphorylation / ATP binding / cytosol
Similarity search - Function
Guanylate kinase / Guanylate kinase, conserved site / Guanylate kinase-like signature. / Guanylate kinase-like domain profile. / Guanylate kinase-like domain / Guanylate kinase/L-type calcium channel beta subunit / Guanylate kinase / Guanylate kinase homologues. / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
GUANOSINE-5'-MONOPHOSPHATE / ADENOSINE-5'-DIPHOSPHATE / Guanylate kinase
Similarity search - Component
Biological speciesPseudomonas aeruginosa PAO1 (bacteria)
MethodX-RAY DIFFRACTION / MOLECULAR REPLACEMENT / Resolution: 2.35 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 Guanylate kinase from Pseudomonas aeruginosa PAO1 in complex with GMP and ADP
Authors: Abendroth, J. / DeBouver, N.D. / Lorimer, D.D. / Horanyi, P.S. / Edwards, T.E.
History
DepositionSep 12, 2022Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 28, 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: Guanylate kinase
B: Guanylate kinase
C: Guanylate kinase
D: Guanylate kinase
E: Guanylate kinase
F: Guanylate kinase
G: Guanylate kinase
H: Guanylate kinase
I: Guanylate kinase
J: Guanylate kinase
K: Guanylate kinase
L: Guanylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)297,70136
Polymers288,21612
Non-polymers9,48524
Water8,305461
1
A: Guanylate kinase
B: Guanylate kinase
C: Guanylate kinase
J: Guanylate kinase
K: Guanylate kinase
L: Guanylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)148,85118
Polymers144,1086
Non-polymers4,74312
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
D: Guanylate kinase
E: Guanylate kinase
F: Guanylate kinase
G: Guanylate kinase
H: Guanylate kinase
I: Guanylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)148,85118
Polymers144,1086
Non-polymers4,74312
Water1086
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)72.280, 72.370, 144.730
Angle α, β, γ (deg.)81.603, 87.997, 60.003
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
d_1ens_1(chain "A" and (resid 3 through 15 or (resid 16...
d_2ens_1(chain "B" and (resid 3 through 15 or (resid 16...
d_3ens_1(chain "C" and (resid 3 through 15 or (resid 16...
d_4ens_1(chain "D" and (resid 3 through 15 or (resid 16...
d_5ens_1(chain "E" and (resid 3 through 15 or (resid 16...
d_6ens_1(chain "F" and (resid 3 through 15 or (resid 16...
d_7ens_1(chain "G" and (resid 3 through 15 or (resid 16...
d_8ens_1(chain "H" and (resid 3 through 15 or (resid 16...
d_9ens_1(chain "I" and (resid 3 through 15 or (resid 16...
d_10ens_1(chain "J" and (resid 3 through 15 or (resid 16...
d_11ens_1(chain "K" and (resid 3 through 15 or (resid 16...
d_12ens_1(chain "L" and (resid 3 through 45 or (resid 46...

NCS domain segments:
Dom-IDComponent-IDEns-IDBeg label comp-IDEnd label comp-IDLabel asym-IDLabel seq-ID
d_11ens_1GLYTHRA2 - 37
d_12ens_1GLUPHEA44 - 52
d_13ens_1PHEGLUA58 - 66
d_14ens_1HISGLUA70 - 72
d_15ens_1LEULEUA77 - 110
d_16ens_1PROPHEA112 - 118
d_17ens_1LEUSERA120 - 123
d_18ens_1GLUARGA125 - 134
d_19ens_1ARGPHEA144 - 179
d_110ens_1ALAARGA181 - 182
d_111ens_1LEUGDPA184
d_112ens_1ADPADPB
d_21ens_1GLYTHRC2 - 37
d_22ens_1GLUPHEC44 - 52
d_23ens_1PHEGLUC58 - 66
d_24ens_1HISGLUC70 - 72
d_25ens_1LEULEUC77 - 110
d_26ens_1PROPHEC112 - 118
d_27ens_1LEUSERC120 - 123
d_28ens_1GLUPHEC125 - 170
d_29ens_1ALAARGC172 - 173
d_210ens_1LEUGDPC175
d_211ens_1ADPADPD
d_31ens_1GLYTHRE2 - 37
d_32ens_1GLUPHEE44 - 52
d_33ens_1PHEGLUE58 - 66
d_34ens_1HISGLUE70 - 72
d_35ens_1LEULEUE77 - 110
d_36ens_1PROPHEE112 - 118
d_37ens_1LEUSERE120 - 123
d_38ens_1GLUARGE125 - 134
d_39ens_1ARGPHEE144 - 179
d_310ens_1ALAARGE181 - 182
d_311ens_1LEUALAE184 - 202
d_312ens_1GDPGDPE
d_313ens_1ADPADPF
d_41ens_1GLYTHRG2 - 37
d_42ens_1GLUPHEG44 - 52
d_43ens_1PHEGLUG58 - 66
d_44ens_1HISGLUG70 - 72
d_45ens_1LEULEUG77 - 110
d_46ens_1PROPHEG112 - 118
d_47ens_1LEUSERG120 - 123
d_48ens_1GLUARGG125 - 134
d_49ens_1ARGPHEG144 - 179
d_410ens_1ALAARGG181 - 182
d_411ens_1LEUGDPG184
d_412ens_1ADPADPH
d_51ens_1GLYTHRI2 - 37
d_52ens_1GLUPHEI44 - 52
d_53ens_1PHEGLUI58 - 66
d_54ens_1HISGLUI70 - 72
d_55ens_1LEULEUI77 - 110
d_56ens_1PROPHEI112 - 118
d_57ens_1LEUSERI120 - 123
d_58ens_1GLUARGI125 - 134
d_59ens_1ARGPHEI144 - 179
d_510ens_1ALAARGI181 - 182
d_511ens_1LEUALAI184 - 202
d_512ens_1GDPGDPI
d_513ens_1ADPADPJ
d_61ens_1GLYTHRK2 - 37
d_62ens_1GLUPHEK44 - 52
d_63ens_1PHEGLUK58 - 66
d_64ens_1HISGLUK70 - 72
d_65ens_1LEULEUK77 - 110
d_66ens_1PROPHEK112 - 118
d_67ens_1LEUSERK120 - 123
d_68ens_1GLUARGK125 - 134
d_69ens_1ARGPHEK144 - 179
d_610ens_1ALAARGK181 - 182
d_611ens_1LEUGDPK184
d_612ens_1ADPADPL
d_71ens_1GLYTHRM2 - 37
d_72ens_1GLUPHEM44 - 52
d_73ens_1PHEGLUM58 - 66
d_74ens_1HISGLUM70 - 72
d_75ens_1LEULEUM77 - 110
d_76ens_1PROPHEM112 - 118
d_77ens_1LEUSERM120 - 123
d_78ens_1GLUARGM125 - 134
d_79ens_1ARGPHEM144 - 179
d_710ens_1ALAARGM181 - 182
d_711ens_1LEUALAM184 - 202
d_712ens_1GDPGDPM
d_713ens_1ADPADPN
d_81ens_1GLYTHRO2 - 37
d_82ens_1GLUPHEO44 - 52
d_83ens_1PHEGLUO58 - 66
d_84ens_1HISGLUO70 - 72
d_85ens_1LEULEUO77 - 110
d_86ens_1PROPHEO112 - 118
d_87ens_1LEUSERO120 - 123
d_88ens_1GLUARGO125 - 134
d_89ens_1ARGPHEO141 - 176
d_810ens_1ALAARGO178 - 179
d_811ens_1LEUALAO181 - 199
d_812ens_1GDPGDPO
d_813ens_1ADPADPP
d_91ens_1GLYTHRQ2 - 37
d_92ens_1GLUPHEQ44 - 52
d_93ens_1PHEGLUQ58 - 66
d_94ens_1HISGLUQ70 - 72
d_95ens_1LEULEUQ77 - 110
d_96ens_1PROPHEQ112 - 118
d_97ens_1LEUSERQ120 - 123
d_98ens_1GLUARGQ125 - 134
d_99ens_1ARGPHEQ144 - 179
d_910ens_1ALAARGQ181 - 182
d_911ens_1LEUGDPQ184
d_912ens_1ADPADPR
d_101ens_1GLYTHRS2 - 37
d_102ens_1GLUPHES44 - 52
d_103ens_1PHEGLUS58 - 66
d_104ens_1HISGLUS70 - 72
d_105ens_1LEULEUS77 - 110
d_106ens_1PROPHES112 - 118
d_107ens_1LEUSERS120 - 123
d_108ens_1GLUARGS125 - 134
d_109ens_1ARGPHES141 - 176
d_1010ens_1ALAARGS178 - 179
d_1011ens_1LEUGDPS181
d_1012ens_1ADPADPT
d_111ens_1GLYTHRU1 - 36
d_112ens_1GLUPHEU43 - 51
d_113ens_1PHEGLUU57 - 65
d_114ens_1HISGLUU69 - 71
d_115ens_1LEULEUU76 - 109
d_116ens_1PROPHEU111 - 117
d_117ens_1LEUSERU119 - 122
d_118ens_1GLUARGU124 - 133
d_119ens_1ARGPHEU143 - 178
d_1110ens_1ALAARGU180 - 181
d_1111ens_1LEUGDPU183
d_1112ens_1ADPADPV
d_121ens_1GLYLEUW2 - 92
d_122ens_1PROPHEW94 - 100
d_123ens_1LEUSERW102 - 105
d_124ens_1GLUARGW107 - 116
d_125ens_1ARGPHEW126 - 161
d_126ens_1ALAARGW163 - 164
d_127ens_1LEUALAW166 - 184
d_128ens_1GDPGDPW
d_129ens_1ADPADPX

NCS oper:
IDCodeMatrixVector
1given(0.947023967709, 0.317138922873, -0.050680451697), (0.316676376901, -0.94837907814, -0.0171229804583), (-0.0534946436391, 0.000166571069522, -0.998568122541)-1.54351787426, 14.7538944619, 36.4871448451
2given(-0.50622400046, 0.860582342977, 0.0559936810297), (-0.86144638192, -0.507651833014, 0.0141332060961), (0.0405880824279, -0.0410809858042, 0.998331087451)-35.0783544699, -11.4627470349, 0.683164651067
3given(-0.514025635082, 0.85204970233, 0.0989391289544), (0.855331528315, 0.517840091569, -0.0157992479249), (-0.0646963920889, 0.0765045379303, -0.994968056033)-113.527865805, -1.64284131713, -36.2260868079
4given(0.998124362835, 0.0320960277548, -0.0521306178559), (0.0316760566377, -0.999458893846, -0.00886267163292), (-0.0523868662124, 0.00719475607286, -0.998600947192)-77.3567157326, -12.2892313481, -35.4144053553
5given(0.94987112449, 0.308486448621, -0.0508031286254), (-0.307312234138, 0.951145400367, 0.02969205465), (0.0574807586076, -0.0125912023798, 0.998267210727)-79.2779757893, -27.560333063, -71.5416606963
6given(-0.478674351841, -0.877954305708, -0.00819157971192), (-0.876502730137, 0.477298050865, 0.0626860008465), (-0.0511256193208, 0.0371861228063, -0.997999681022)-104.133612661, -37.7790528617, -36.0685859597
7given(-0.212975365373, -0.976145934914, -0.0421972451233), (0.975317596271, -0.209821430238, -0.0687790216388), (0.0582844760562, -0.0558039529464, 0.996739102617)-97.4859333451, 4.65989382018, -71.4891601735
8given(-0.741014259871, 0.670781429061, 0.0308243587869), (-0.671330137579, -0.741057043975, -0.012259851244), (0.0146189276675, -0.0297780456209, 0.999449626021)-116.284309176, -27.3074395997, -72.1171803257
9given(-0.205781428212, -0.978127220266, -0.0303503669958), (-0.977366051386, 0.203867800179, 0.0565112524041), (-0.0490877316737, 0.0412923845786, -0.997940546112)-19.8339254099, -17.4484087429, 36.385544436
10given(-0.745956428212, 0.665416287147, 0.027751973061), (0.665828790489, 0.746052990124, 0.00877255284683), (-0.0148670429399, 0.0250220048448, -0.999576345412)-38.6954064972, 14.4502739713, 36.6480175608
11given(-0.491997571271, -0.870549043277, 0.00909687386695), (0.869863708729, -0.491985222968, -0.0358840997942), (0.0357143962624, -0.00974184950621, 0.999314554216)-27.1057054434, 24.5413857278, 0.326884151686

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Components

#1: Protein
Guanylate kinase / / GMP kinase


Mass: 24017.996 Da / Num. of mol.: 12
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: gmk, PA5336 / Plasmid: Psaea.01463.a.AE1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9HTM2, guanylate kinase
#2: Chemical
ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE / Adenosine diphosphate


Mass: 427.201 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C10H15N5O10P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#3: Chemical
ChemComp-5GP / GUANOSINE-5'-MONOPHOSPHATE / Guanosine monophosphate


Mass: 363.221 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C10H14N5O8P / Feature type: SUBJECT OF INVESTIGATION
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 461 / 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: 2.26 Å3/Da / Density % sol: 45.5 %
Crystal growTemperature: 287 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: RigakuReagents. JCSG+ screen, condition G7: 100mM succinic acid pH 7.0, 15% PEG 3350; PsaeA.01463.a.AE1.PW38943 at 20mg/ml + 5mM ATP + 5mM GMP + 5mM MgCl2; tray 320335g7; cryo: 20%EG; puck xhd7-11

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: ROTATING ANODE / Type: RIGAKU FR-E+ SUPERBRIGHT / Wavelength: 1.5418 Å
DetectorType: RIGAKU SATURN 944+ / Detector: CCD / Date: Jan 18, 2022 / Details: Beryllium Lenses
RadiationMonochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.5418 Å / Relative weight: 1
ReflectionResolution: 2.35→50 Å / Num. obs: 103118 / % possible obs: 98.6 % / Redundancy: 7.459 % / Biso Wilson estimate: 51.475 Å2 / CC1/2: 1 / Rmerge(I) obs: 0.058 / Rrim(I) all: 0.063 / Χ2: 0.893 / Net I/σ(I): 26.37
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. unique obsCC1/2Rrim(I) all% possible all
2.35-2.416.2780.6073.2974340.8240.66394.9
2.41-2.486.930.5314.172710.9060.57498
2.48-2.557.3280.4474.9671910.9290.48197.9
2.55-2.637.5980.3546.3769840.960.37998.2
2.63-2.717.6270.3077.1468280.9690.32998.4
2.71-2.817.6240.2558.3965630.9820.27398.4
2.81-2.917.6580.1811.4664130.9880.19398.7
2.91-3.037.6680.14314.0661210.9930.15398.9
3.03-3.177.6940.10718.2858620.9950.11599.1
3.17-3.327.6790.08323.1456130.9970.08999.2
3.32-3.57.6520.06430.2853400.9980.06999.3
3.5-3.727.6120.04640.7951060.9990.04999.4
3.72-3.977.6080.03748.1747650.9990.0499.5
3.97-4.297.6370.02958.94450310.03199.6
4.29-4.77.6240.02567.96405810.02699.8
4.7-5.257.5930.02566.85374610.02799.9
5.25-6.077.5760.02960.03329210.03299.7
6.07-7.437.5680.02566.9274010.02799.7
7.43-10.517.5070.01790.77215010.018100
10.51-507.380.016102.64113810.01798.4

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Processing

Software
NameVersionClassification
XDSdata reduction
XSCALEdata scaling
PHENIX1.20.1 4674refinement
PDB_EXTRACT3.27data extraction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: pdb entry 7u5f, GMP-bound structure

7u5f


Resolution: 2.35→48.15 Å / SU ML: 0.3025 / Cross valid method: FREE R-VALUE / σ(F): 1.97 / Phase error: 26.8897
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2
RfactorNum. reflection% reflectionSelection details
Rfree0.2287 1986 1.93 %0
Rwork0.1962 101110 --
obs0.1968 103096 98.6 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 59.41 Å2
Refinement stepCycle: LAST / Resolution: 2.35→48.15 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms18544 0 324 461 19329
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.005419323
X-RAY DIFFRACTIONf_angle_d0.725226353
X-RAY DIFFRACTIONf_chiral_restr0.04582987
X-RAY DIFFRACTIONf_plane_restr0.00783729
X-RAY DIFFRACTIONf_dihedral_angle_d13.04387198
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDRefine-IDTypeRms dev position (Å)
ens_1d_2AX-RAY DIFFRACTIONTorsion NCS0.527849380945
ens_1d_3AX-RAY DIFFRACTIONTorsion NCS0.474611874349
ens_1d_4AX-RAY DIFFRACTIONTorsion NCS0.637613325856
ens_1d_5AX-RAY DIFFRACTIONTorsion NCS0.525368527063
ens_1d_6AX-RAY DIFFRACTIONTorsion NCS0.457944013861
ens_1d_7AX-RAY DIFFRACTIONTorsion NCS0.636946553555
ens_1d_8AX-RAY DIFFRACTIONTorsion NCS0.611900672357
ens_1d_9AX-RAY DIFFRACTIONTorsion NCS0.582953587923
ens_1d_10AX-RAY DIFFRACTIONTorsion NCS0.566824897666
ens_1d_11AX-RAY DIFFRACTIONTorsion NCS0.600351828034
ens_1d_12AX-RAY DIFFRACTIONTorsion NCS1.10544436194
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.35-2.410.30851350.27247035X-RAY DIFFRACTION94.77
2.41-2.470.28611460.24927028X-RAY DIFFRACTION97.81
2.47-2.550.27621340.23947179X-RAY DIFFRACTION97.99
2.55-2.630.27181160.22427236X-RAY DIFFRACTION98.28
2.63-2.720.27991250.23967233X-RAY DIFFRACTION98.32
2.72-2.830.28841470.24277189X-RAY DIFFRACTION98.5
2.83-2.960.27391340.23287282X-RAY DIFFRACTION98.75
2.96-3.120.26811350.22467237X-RAY DIFFRACTION98.97
3.12-3.310.24381530.20457286X-RAY DIFFRACTION99.21
3.31-3.570.22431480.19637248X-RAY DIFFRACTION99.28
3.57-3.930.22331500.17857264X-RAY DIFFRACTION99.41
3.93-4.490.20931740.16457310X-RAY DIFFRACTION99.73
4.49-5.660.19591410.17127294X-RAY DIFFRACTION99.87
5.66-48.150.1891480.17737289X-RAY DIFFRACTION99.56
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)
12.80564484978-0.0399954707223-1.189211224772.073856695141.172078832452.75509393975-0.2198261981070.447997684041-0.0672206367918-0.4999307559450.335895402875-0.113054685447-0.1211667695190.437485529-0.1162734527880.392700937231-0.0919802724929-0.005935106293160.565939322408-0.02998413668060.306820595622-0.5302770331031.964656204511.24328750274
24.220429300581.816448739021.643931797683.912815545940.1558065291762.523799170060.352254257112-0.7564631082350.5831465988320.733885611933-0.507107238721-0.011883595501-0.08221748610680.07894977430080.1099042515130.412794895051-0.09383055921040.03917732664380.617682422704-0.03019865635790.381965283162-1.218368965711.526433266134.1259570609
30.795363362180.01315246118581.606777013181.468838961490.6137959699794.441149868950.0858086059008-0.0726644807537-0.0583848380282-0.0200993543968-0.0717657015030.01920662446920.161787064079-0.288875078799-0.02220457429270.308364837186-0.05657424519230.05395195147250.3449393317-0.02592188209890.340477613473-32.7274914458-11.95558976691.943790243
41.38959622422-0.214221688932-0.400715755851.83263481178-0.3654262109091.625261649320.00851638702352-0.1333851798030.2789922144010.2415418968780.00783625088027-0.107650610815-0.273881838434-0.125728378962-0.02927487176220.2741830976890.0692745223429-0.03156665477860.268099142041-0.04279257884980.428650432702-111.275268873-1.17418786987-37.3770983244
52.901406504011.735358596841.432488906882.503160766910.2374245347021.608598909510.14835473646-0.3913200539840.1975347835410.432424239014-0.2141874759170.0278949741281-0.1082627665130.02767512756170.05845178566620.277818034705-0.02560560188210.02277454687520.379509414704-0.00104677048360.339731460217-78.0337616269-14.5241494566-36.8634444587
63.12798235859-1.73730641227-1.118683264482.948589850490.653756248831.790885424040.2075819454190.623508133716-0.238868411001-0.56241141101-0.3449297490640.01514800630210.0582302745716-0.1301069671980.1360453314030.3190243093310.0711789860896-0.03483055387290.4478998243060.003267457921860.412467180121-79.3632038672-25.3976523544-70.1816621394
72.02331581747-0.193710424550.1606868428491.78776547301-0.1477083749151.6009074842-0.112809043488-0.203780253401-0.1077445631710.2569225266230.04865256276690.103019993150.303564140459-0.07544800952530.04162346544850.343568178252-0.003911745664970.01956534619990.2209893153360.02596702725020.385712272149-105.56078533-36.1322245211-37.2938491952
82.40245313581-0.01522505258390.7539020390213.99750100771-0.8385810537481.58731192874-0.1204574354670.5469448328910.55291268196-0.826340636375-0.0998641080337-0.523526516485-0.08622575062250.179336350330.1856663476730.4842436010150.02304212209460.01872772489850.3714140633490.08544584661570.584155631805-100.1859727113.39509287147-69.8691308105
93.30715931051-0.8630277496241.159699318451.308020693490.1346035959182.400620338520.1377083952530.567337513745-0.34550053489-0.278932305538-0.1479887304450.2203719962950.0703233438197-0.0278751506132-0.0004862541909280.277617326702-0.0315224300446-0.01985851643170.35058007493-0.03435621844890.475112749097-114.219825518-28.3000741726-70.6589216634
102.93900700901-0.407989200659-0.8413785467643.81158111807-0.7135456139682.67282816586-0.442014552467-0.599715281756-0.5404486331760.8825757176240.209325652422-0.4518651426480.2167284366980.1352939153970.1943507789620.6297605930210.106884174425-0.001754736914810.4028075988870.03811575142460.433792799426-22.6894130169-16.018216817234.6711733917
113.192641029170.157889729277-1.271459038771.542419197070.6044711196343.70037865629-0.0282343400027-0.6915218769830.5086398016980.1552286064820.05776574363540.111687941396-0.259814168325-0.0714871927566-0.01281935902740.3923887035870.105301481978-0.03486152481760.461813614053-0.08124727133980.607994861037-36.803423037515.296273889335.4857847426
121.98809738387-0.04538039490470.8186102968452.635903056180.1657703241552.73714919146-0.2565693619460.4595431714460.31149147799-1.050327589710.02452807229920.165279686403-0.9474521607960.1053254297210.1630948136491.03611050397-0.0117191843834-0.1082619672880.4090293790350.07860601174580.612285778662-28.883259815121.96807707164.00522908861
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION / Label seq-ID: 1

IDRefine TLS-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-ID
11(chain 'A' and resid 2 through 302)AA - B2 - 302
22(chain 'B' and resid 2 through 302)BC - D2 - 302
33(chain 'C' and resid 2 through 302)CE - F2 - 302
44(chain 'D' and resid 2 through 302)DG - H2 - 302
55(chain 'E' and resid 2 through 302)EI - J2 - 302
66(chain 'F' and resid 2 through 302)FK - L2 - 302
77(chain 'G' and resid 2 through 302)GM - N2 - 302
88(chain 'H' and resid 2 through 302)HO - P2 - 302
99(chain 'I' and resid 2 through 302)IQ - R2 - 302
1010(chain 'J' and resid 2 through 302)JS - T2 - 302
1111(chain 'K' and resid 3 through 302)KU - V3 - 302
1212(chain 'L' and resid 2 through 302)LW - X2 - 302

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