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- PDB-7ok2: Crystal structure of Pseudomonas aeruginosa LpxA in complex with ... -

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Basic information

Entry
Database: PDB / ID: 7ok2
TitleCrystal structure of Pseudomonas aeruginosa LpxA in complex with compound 3
ComponentsAcyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
KeywordsTRANSFERASE / ACYLTRANSFERASE / FATTY ACIDS / LIPID A / LEFT-HANDED PARALLEL BETA-HELIX
Function / homology
Function and homology information


acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase / acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase activity / lipid A biosynthetic process / membrane / cytoplasm
Similarity search - Function
UDP N-acetylglucosamine O-acyltransferase, C-terminal / UDP-N-acetylglucosamine O-acyltransferase, C-terminal domain superfamily / Udp N-acetylglucosamine O-acyltransferase; Domain 2 / Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase / Hexapeptide transferase, conserved site / Hexapeptide-repeat containing-transferases signature. / Hexapeptide repeat / Bacterial transferase hexapeptide (six repeats) / Trimeric LpxA-like superfamily
Similarity search - Domain/homology
Chem-VFN / Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
Similarity search - Component
Biological speciesPseudomonas aeruginosa (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.89 Å
AuthorsRyan, M.D. / Parkes, A.L. / Southey, M. / Andersen, O.A. / Zahn, M. / Barker, J. / DeJonge, B.L.M.
CitationJournal: J.Med.Chem. / Year: 2021
Title: Discovery of Novel UDP- N -Acetylglucosamine Acyltransferase (LpxA) Inhibitors with Activity against Pseudomonas aeruginosa .
Authors: Ryan, M.D. / Parkes, A.L. / Corbett, D. / Dickie, A.P. / Southey, M. / Andersen, O.A. / Stein, D.B. / Barbeau, O.R. / Sanzone, A. / Thommes, P. / Barker, J. / Cain, R. / Compper, C. / Dejob, ...Authors: Ryan, M.D. / Parkes, A.L. / Corbett, D. / Dickie, A.P. / Southey, M. / Andersen, O.A. / Stein, D.B. / Barbeau, O.R. / Sanzone, A. / Thommes, P. / Barker, J. / Cain, R. / Compper, C. / Dejob, M. / Dorali, A. / Etheridge, D. / Evans, S. / Faulkner, A. / Gadouleau, E. / Gorman, T. / Haase, D. / Holbrow-Wilshaw, M. / Krulle, T. / Li, X. / Lumley, C. / Mertins, B. / Napier, S. / Odedra, R. / Papadopoulos, K. / Roumpelakis, V. / Spear, K. / Trimby, E. / Williams, J. / Zahn, M. / Keefe, A.D. / Zhang, Y. / Soutter, H.T. / Centrella, P.A. / Clark, M.A. / Cuozzo, J.W. / Dumelin, C.E. / Deng, B. / Hunt, A. / Sigel, E.A. / Troast, D.M. / DeJonge, B.L.M.
History
DepositionMay 17, 2021Deposition site: PDBE / Processing site: PDBE
Revision 1.0Oct 13, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 27, 2021Group: Data collection / Database references / Category: citation / citation_author / pdbx_database_proc
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation_author.identifier_ORCID
Revision 1.2Jan 31, 2024Group: 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

Downloads & links

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Assembly

Deposited unit
1: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
2: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
3: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
4: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
A: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
B: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
C: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
D: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
E: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
F: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
G: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
H: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
I: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
J: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
K: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
L: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
M: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
N: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
O: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
P: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
Q: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
R: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
S: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
T: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
U: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
V: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
W: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
X: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
Y: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
Z: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)865,32591
Polymers849,93030
Non-polymers15,39461
Water181
1
1: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
Y: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
Z: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,5239
Polymers84,9933
Non-polymers1,5306
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7370 Å2
ΔGint-90 kcal/mol
Surface area31050 Å2
MethodPISA
2
2: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
3: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
4: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,5239
Polymers84,9933
Non-polymers1,5306
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7380 Å2
ΔGint-91 kcal/mol
Surface area31030 Å2
MethodPISA
3
A: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
B: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
C: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,61910
Polymers84,9933
Non-polymers1,6267
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7700 Å2
ΔGint-112 kcal/mol
Surface area31470 Å2
MethodPISA
4
D: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
E: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
F: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,5239
Polymers84,9933
Non-polymers1,5306
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7320 Å2
ΔGint-91 kcal/mol
Surface area30920 Å2
MethodPISA
5
G: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
H: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
I: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,5239
Polymers84,9933
Non-polymers1,5306
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7370 Å2
ΔGint-88 kcal/mol
Surface area31110 Å2
MethodPISA
6
J: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
K: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
L: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,5239
Polymers84,9933
Non-polymers1,5306
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7320 Å2
ΔGint-91 kcal/mol
Surface area31360 Å2
MethodPISA
7
M: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
N: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
O: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,5239
Polymers84,9933
Non-polymers1,5306
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7350 Å2
ΔGint-92 kcal/mol
Surface area31340 Å2
MethodPISA
8
P: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
Q: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
R: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,5239
Polymers84,9933
Non-polymers1,5306
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7360 Å2
ΔGint-91 kcal/mol
Surface area31150 Å2
MethodPISA
9
S: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
T: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
U: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,5239
Polymers84,9933
Non-polymers1,5306
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7490 Å2
ΔGint-88 kcal/mol
Surface area30950 Å2
MethodPISA
10
V: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
W: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
X: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,5239
Polymers84,9933
Non-polymers1,5306
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7340 Å2
ΔGint-91 kcal/mol
Surface area31340 Å2
MethodPISA
Unit cell
Length a, b, c (Å)247.292, 367.650, 372.076
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number20
Space group name H-MC2221

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Components

#1: Protein ...
Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase / UDP-N-acetylglucosamine acyltransferase


Mass: 28331.010 Da / Num. of mol.: 30 / Fragment: full-length protein
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa (strain PA7) (bacteria)
Strain: PA7 / Gene: lpxA, PSPA7_1495 / Plasmid: pET28b / Production host: Escherichia coli BL21(DE3) (bacteria) / Variant (production host): Rosetta pLysS
References: UniProt: A6V1E4, acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
#2: Chemical...
ChemComp-VFN / ~{N}-[(5-azanyl-1,3,4-oxadiazol-2-yl)methyl]-2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]ethanamide


Mass: 413.881 Da / Num. of mol.: 30 / Source method: obtained synthetically / Formula: C19H16ClN5O2S / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 31 / Source method: obtained synthetically / Formula: SO4
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 1 / 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: 4.93 Å3/Da / Density % sol: 75.06 %
Crystal growTemperature: 278 K / Method: vapor diffusion, hanging drop / pH: 6.7 / Details: 1.6 M (NH4)2SO4, 10% 1,4-Dioxane, 0.1 M MES pH 6.7

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: SLS / Beamline: X06DA / Wavelength: 0.9999 Å
DetectorType: DECTRIS PILATUS 2M / Detector: PIXEL / Date: May 27, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9999 Å / Relative weight: 1
ReflectionResolution: 2.89→49.58 Å / Num. obs: 374109 / % possible obs: 99.8 % / Redundancy: 6.9 % / Biso Wilson estimate: 94.52 Å2 / CC1/2: 0.925 / Rmerge(I) obs: 0.593 / Rpim(I) all: 0.368 / Net I/σ(I): 3.4
Reflection shellResolution: 2.89→2.94 Å / Redundancy: 6.2 % / Rmerge(I) obs: 3.259 / Mean I/σ(I) obs: 0.6 / Num. unique obs: 18008 / CC1/2: 0.14 / Rpim(I) all: 2.18 / % possible all: 97.2

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Processing

Software
NameVersionClassification
BUSTER2.11.7refinement
PDB_EXTRACT3.27data extraction
xia2data reduction
Aimlessdata scaling
MOLREPphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5DEM

5dem


Resolution: 2.89→49.45 Å / Cor.coef. Fo:Fc: 0.927 / Cor.coef. Fo:Fc free: 0.897 / SU R Cruickshank DPI: 0.373 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.343 / SU Rfree Blow DPI: 0.256 / SU Rfree Cruickshank DPI: 0.267
RfactorNum. reflection% reflectionSelection details
Rfree0.231 18696 5 %RANDOM
Rwork0.192 ---
obs0.194 373887 99.8 %-
Displacement parametersBiso max: 190.21 Å2 / Biso mean: 71.14 Å2 / Biso min: 29.71 Å2
Baniso -1Baniso -2Baniso -3
1--4.5758 Å20 Å20 Å2
2--9.5167 Å20 Å2
3----4.9409 Å2
Refine analyzeLuzzati coordinate error obs: 0.43 Å
Refinement stepCycle: final / Resolution: 2.89→49.45 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms59220 0 995 1 60216
Biso mean--74.45 54.51 -
Num. residues----7740
Refine LS restraints
Refine-IDTypeNumberRestraint functionWeightDev ideal
X-RAY DIFFRACTIONt_dihedral_angle_d20670SINUSOIDAL2
X-RAY DIFFRACTIONt_trig_c_planes
X-RAY DIFFRACTIONt_gen_planes10920HARMONIC5
X-RAY DIFFRACTIONt_it61504HARMONIC20
X-RAY DIFFRACTIONt_nbd
X-RAY DIFFRACTIONt_improper_torsion
X-RAY DIFFRACTIONt_pseud_angle
X-RAY DIFFRACTIONt_chiral_improper_torsion8040SEMIHARMONIC5
X-RAY DIFFRACTIONt_sum_occupancies
X-RAY DIFFRACTIONt_utility_distance
X-RAY DIFFRACTIONt_utility_angle
X-RAY DIFFRACTIONt_utility_torsion
X-RAY DIFFRACTIONt_ideal_dist_contact75039SEMIHARMONIC4
X-RAY DIFFRACTIONt_bond_d61504HARMONIC20.01
X-RAY DIFFRACTIONt_angle_deg83466HARMONIC21.26
X-RAY DIFFRACTIONt_omega_torsion2.78
X-RAY DIFFRACTIONt_other_torsion22.49
LS refinement shellResolution: 2.89→2.91 Å / Rfactor Rfree error: 0 / Total num. of bins used: 50
RfactorNum. reflection% reflection
Rfree0.296 374 5 %
Rwork0.2444 7104 -
all0.247 7478 -
obs--90.4 %
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)
11.1830.48460.5872.69671.27071.3804-0.0537-0.1289-0.15140.02130.03820.16050.21990.12820.01550.0063-0.00550.0123-0.2240.0352-0.0125-16.753-153.07193.3737
21.1004-0.03440.11412.1439-0.19681.811-0.03550.3885-0.0554-0.37920.1526-0.1325-0.2589-0.0953-0.11710.0156-0.00270.0614-0.07790.0483-0.2261-5.9987-31.954518.506
31.00410.57870.7031.46140.68322.723-0.00960.02250.1525-0.002-0.0610.2609-0.1082-0.03280.0706-0.09410.032-0.0948-0.1123-0.0324-0.0268-64.3145-62.399739.4839
41.54710.02-0.0072.0976-0.53422.397-0.00420.40990.0859-0.2195-0.12940.34080.0094-0.32250.1336-0.1140.0871-0.1809-0.034-0.0225-0.1944-34.8493-29.235128.8907
51.70010.15390.35551.26520.01550.56410.10760.14580.0865-0.1212-0.0575-0.106-0.0868-0.0034-0.05010.03690.027-0.0649-0.04010.0046-0.1731-40.3048-61.746720.2621
600.0193-0.021700.012500.0010.01540.01180.0031-0.0038-0.02750.0038-0.00430.00280.13550.0228-0.0301-0.20550.01220.0862-1.4869-70.965753.9254
71.88380.5007-0.66421.711-0.07831.09310.08430.4547-0.1163-0.29660.025-0.0064-0.02240.1422-0.10930.00940.06250.0811-0.0274-0.0638-0.220333.4123-55.88916.7959
80.7377-0.55190.32031.6905-0.43472.2894-0.0866-0.0477-0.1351-0.03090.01840.11020.0772-0.14460.0682-0.0327-0.022-0.0766-0.1362-0.0377-0.0772-51.8867-88.689429.5573
90.1238-0.07830.02880.107-0.01070.1441-0.00130.08290.0043-0.0594-0.02080.0352-0.0099-0.00010.02210.1509-0.0052-0.0147-0.2334-0.0325-0.0069-3.659-70.909454.7283
102.4882-0.3465-0.920.87870.25052.1701-0.11730.24760.2685-0.27650.00120.0224-0.2372-0.06990.11610.0573-0.0145-0.033-0.22480.1181-0.111427.4255-27.29926.0967
110.0527-0.0084-0.0441.81660.72841.7663-0.09710.14530.12490.02620.0198-0.1556-0.06160.14570.0773-0.01940.00350.1343-0.07420.0071-0.06247.9926-86.238725.5452
121.3418-0.11890.09161.636-0.76572.56820.02310.22530.1224-0.0163-0.0165-0.4235-0.08010.3359-0.0065-0.1509-0.06750.1153-0.1666-0.02620.030153.4156-41.19134.7628
130.91210.2367-0.20210.4055-0.47251.5453-0.06780.0333-0.201-0.0797-0.002-0.18760.148-0.01430.06980.00940.03120.1313-0.1509-0.04130.012142.8804-114.69335.7377
141.3476-0.76890.25192.2649-0.39241.1741-0.09960.045-0.0706-0.37350.0304-0.3515-0.08080.14260.0691-0.01370.00340.1315-0.2135-0.0455-0.015567.1258-109.72859.986
151.849-0.3792-0.45951.04940.36320.76590.0060.20090.071-0.2140.04270.14940.051-0.0882-0.04870.05950.01150.0874-0.0934-0.0444-0.133122.1757-100.86117.7898
161.5025-0.5035-0.79111.560.49731.14020.0533-0.162-0.10430.093-0.0812-0.22780.00820.22530.0279-0.06910.0273-0.0105-0.16280.05410.045973.1511-112.49389.9518
171.69970.418-0.47361.6539-0.01891.10230.10660.19340.1656-0.07030.02440.3148-0.226-0.1379-0.131-0.02780.0823-0.0423-0.18060.0088-0.0451-81.9938-53.309381.0833
182.217-0.2758-0.16960.94420.01070.84570.08190.0707-0.0912-0.1139-0.0507-0.12040.2322-0.1099-0.03120.01940.03040.0123-0.25140.02240.037854.6785-132.63776.1129
192.5253-0.8158-0.26441.1913-0.00921.00340.0250.2727-0.0391-0.331-0.07380.29120.2145-0.18810.04880.0195-0.0559-0.1947-0.1413-0.0278-0.0967-79.4361-79.550665.3903
201.1112-0.0185-0.10681.87310.08710.4805-0.04940.16160.1151-0.07970.1038-0.18780.15260.1875-0.0544-0.0615-0.02120.0044-0.1565-0.01270.03575.3672-37.525474.4552
211.487-0.15120.45421.1549-0.42071.36710.0166-0.0036-0.00730.2071-0.01610.32770.1618-0.3321-0.0004-0.067-0.0670.0413-0.1858-0.00890.0461-83.9942-80.152295.7201
222.25950.26710.2430.84560.29090.75410.11360.16270.1178-0.2106-0.0999-0.1426-0.1544-0.0485-0.01380.0024-0.030.0604-0.17930.05230.00656.4775-18.272759.7285
231.3668-0.334-0.60852.02280.80393.3617-0.14170.2439-0.3318-0.21010.05040.21860.1878-0.13910.0914-0.0492-0.1156-0.0778-0.29-0.0581-0.0051-29.5934-127.66137.7259
241.0122-0.16860.20082.036-1.35341.4212-0.0275-0.16960.18820.1010.06080.0254-0.1532-0.1934-0.0332-0.04130.0595-0.0025-0.215-0.03870.0704-34.60185.919293.3626
251.47360.5835-1.12691.3751-0.73612.0568-0.141-0.09360.07670.00470.034-0.124-0.12310.03280.1071-0.0456-0.0466-0.0091-0.237-0.01770.060662.3212-14.265589.5507
260.8129-0.2832-0.18592.42741.00681.0059-0.03550.38470.2603-0.42790.07360.19620.025-0.195-0.0381-0.006-0.0465-0.12020.05740.0068-0.2389-23.2024-104.08719.1878
270.4611-0.0965-0.28212.56540.17420.8441-0.0102-0.037-0.0973-0.02590.07470.14890.0718-0.1828-0.0645-0.0504-0.0743-0.0109-0.18680.00790.0732-42.1305-142.82779.589
282.421-1.51940.44223.4899-0.23670.74790.1195-0.00130.1865-0.1889-0.0440.1204-0.20750.1155-0.0754-0.0487-0.04060.0437-0.2701-0.00830.0166-8.796711.496877.7856
291.38240.42330.71381.1740.45122.09640.02460.2253-0.1834-0.411-0.151-0.16980.15390.09290.12640.06130.03970.1258-0.1502-0.0942-0.1178-1.0869-123.61327.264
301.42330.76930.0141.6476-0.34121.09720.08430.1557-0.19730.0051-0.0945-0.15590.14610.06790.0102-0.0112-0.00440.0493-0.1367-0.0535-0.0563-16.829-147.93763.1417
310.9433-0.2736-0.26392.8519-0.00251.1536-0.1050.22710.2402-0.1370.07530.0507-0.1063-0.09420.0297-0.01560.0459-0.0628-0.17320.0463-0.0505-33.37180.085263.3517
321.7545-0.47981.09220.8156-0.04262.4202-0.00380.13980.4451-0.2939-0.02870.0048-0.23020.13950.03250.06830.07480.0157-0.27980.0899-0.0288-13.3925-9.118537.5724
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1{ 4|* }41 - 258
2X-RAY DIFFRACTION2{ N|* }N1 - 258
3X-RAY DIFFRACTION3{ A|* }A1 - 258
4X-RAY DIFFRACTION4{ O|* }O1 - 258
5X-RAY DIFFRACTION5{ B|* }B1 - 258
6X-RAY DIFFRACTION6{ 6|* }61 - 30
7X-RAY DIFFRACTION7{ P|* }P1 - 258
8X-RAY DIFFRACTION8{ C|* }C1 - 258
9X-RAY DIFFRACTION9{ 7|* }71 - 31
10X-RAY DIFFRACTION10{ Q|* }Q1 - 258
11X-RAY DIFFRACTION11{ D|* }D1 - 258
12X-RAY DIFFRACTION12{ R|* }R1 - 258
13X-RAY DIFFRACTION13{ E|* }E1 - 258
14X-RAY DIFFRACTION14{ S|* }S1 - 258
15X-RAY DIFFRACTION15{ F|* }F1 - 258
16X-RAY DIFFRACTION16{ T|* }T1 - 258
17X-RAY DIFFRACTION17{ G|* }G1 - 258
18X-RAY DIFFRACTION18{ U|* }U1 - 258
19X-RAY DIFFRACTION19{ H|* }H1 - 258
20X-RAY DIFFRACTION20{ V|* }V1 - 258
21X-RAY DIFFRACTION21{ I|* }I1 - 258
22X-RAY DIFFRACTION22{ W|* }W1 - 258
23X-RAY DIFFRACTION23{ J|* }J1 - 258
24X-RAY DIFFRACTION24{ 1|* }11 - 258
25X-RAY DIFFRACTION25{ X|* }X1 - 258
26X-RAY DIFFRACTION26{ K|* }K1 - 258
27X-RAY DIFFRACTION27{ 2|* }21 - 258
28X-RAY DIFFRACTION28{ Y|* }Y1 - 258
29X-RAY DIFFRACTION29{ L|* }L1 - 258
30X-RAY DIFFRACTION30{ 3|* }31 - 258
31X-RAY DIFFRACTION31{ Z|* }Z1 - 258
32X-RAY DIFFRACTION32{ M|* }M1 - 258

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