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

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Basic information

Entry
Database: PDB / ID: 7oka
TitleCrystal structure of Pseudomonas aeruginosa LpxA in complex with compound 14
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-VFT / Acyl-[acyl-carrier-protein]--UDP-N-acetylglucosamine O-acyltransferase
Similarity search - Component
Biological speciesPseudomonas aeruginosa (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.74 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 ...chem_comp_atom / chem_comp_bond / diffrn_source / pdbx_initial_refinement_model
Item: _diffrn_source.pdbx_synchrotron_site

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
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
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
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
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
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
hetero molecules


Theoretical massNumber of molelcules
Total (without water)869,402152
Polymers849,93030
Non-polymers19,472122
Water3,963220
1
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)87,06919
Polymers84,9933
Non-polymers2,07616
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
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)86,96316
Polymers84,9933
Non-polymers1,96913
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
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)86,92715
Polymers84,9933
Non-polymers1,93412
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
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)86,90216
Polymers84,9933
Non-polymers1,90913
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
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)86,89214
Polymers84,9933
Non-polymers1,89911
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
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)86,98815
Polymers84,9933
Non-polymers1,99512
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
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)87,02316
Polymers84,9933
Non-polymers2,03013
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
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)86,92715
Polymers84,9933
Non-polymers1,93412
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
Y: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
Z: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
a: Acyl-[acyl-carrier-protein]-UDP-N-acetylglucosamine O-acyltransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,85613
Polymers84,9933
Non-polymers1,86310
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
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
hetero molecules


Theoretical massNumber of molelcules
Total (without water)86,85613
Polymers84,9933
Non-polymers1,86310
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)377.003, 377.003, 263.967
Angle α, β, γ (deg.)90.000, 90.000, 90.000
Int Tables number94
Space group name H-MP42212

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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-VFT / 2-(2-chlorophenyl)sulfanyl-~{N}-[(4-cyanophenyl)methyl]-~{N}-(1~{H}-imidazol-4-ylmethyl)ethanamide


Mass: 396.893 Da / Num. of mol.: 30 / Source method: obtained synthetically / Formula: C20H17ClN4OS / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical...
ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 21 / Source method: obtained synthetically / Formula: Cl
#4: Chemical...
ChemComp-SO4 / SULFATE ION


Mass: 96.063 Da / Num. of mol.: 71 / Source method: obtained synthetically / Formula: SO4
#5: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 220 / 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: 5.53 Å3/Da / Density % sol: 77.75 %
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: Diamond / Beamline: I04 / Wavelength: 0.9795 Å
DetectorType: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Sep 26, 2019
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 2.74→113.47 Å / Num. obs: 489899 / % possible obs: 100 % / Redundancy: 27.7 % / Biso Wilson estimate: 49.993 Å2 / CC1/2: 0.995 / Rmerge(I) obs: 0.399 / Rpim(I) all: 0.077 / Rrim(I) all: 0.406 / Net I/σ(I): 8.5
Reflection shellResolution: 2.74→2.81 Å / Redundancy: 28.3 % / Rmerge(I) obs: 3.879 / Num. unique obs: 35972 / CC1/2: 0.529 / Rpim(I) all: 0.741 / Rrim(I) all: 3.95 / % possible all: 100

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
Aimless0.7.4data scaling
MOLREPphasing
REFMAC5.8.0267refinement
PDB_EXTRACT3.27data extraction
xia2data reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 5DEM

5dem


Resolution: 2.74→113.45 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.928 / SU B: 22.016 / SU ML: 0.19 / SU R Cruickshank DPI: 0.2734 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.273 / ESU R Free: 0.227 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : WITH TLS ADDED
RfactorNum. reflection% reflectionSelection details
Rfree0.2254 24562 5 %RANDOM
Rwork0.187 ---
obs0.189 464466 99.8 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso max: 151.81 Å2 / Biso mean: 49.993 Å2 / Biso min: 22.36 Å2
Baniso -1Baniso -2Baniso -3
1--0.17 Å20 Å20 Å2
2---0.17 Å20 Å2
3---0.34 Å2
Refinement stepCycle: final / Resolution: 2.74→113.45 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms59100 0 1312 220 60632
Biso mean--58.71 40.71 -
Num. residues----7725
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0160.01361838
X-RAY DIFFRACTIONr_bond_other_d0.0010.01757467
X-RAY DIFFRACTIONr_angle_refined_deg2.1991.65783975
X-RAY DIFFRACTIONr_angle_other_deg1.4441.591131631
X-RAY DIFFRACTIONr_dihedral_angle_1_deg8.8957741
X-RAY DIFFRACTIONr_dihedral_angle_2_deg34.41620.6273331
X-RAY DIFFRACTIONr_dihedral_angle_3_deg19.075159609
X-RAY DIFFRACTIONr_dihedral_angle_4_deg23.12215548
X-RAY DIFFRACTIONr_chiral_restr0.0830.28048
X-RAY DIFFRACTIONr_gen_planes_refined0.0090.0272167
X-RAY DIFFRACTIONr_gen_planes_other0.0020.0215029
LS refinement shellResolution: 2.74→2.811 Å / Rfactor Rfree error: 0 / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.389 1752 -
Rwork0.377 33893 -
all-35645 -
obs--99.09 %
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)
10.7965-0.0384-0.61020.4955-0.10441.7957-0.06920.01030.00280.05690.0314-0.1336-0.0190.18160.03780.025-0.00360.02050.14720.02810.1607-18.957697.4528-34.2771
21.57470.4461-0.35260.7194-0.15770.5681-0.00630.0873-0.0515-0.07810.0165-0.10110.13220.014-0.01020.05960.02340.05250.1259-0.01810.1726-32.706277.8757-53.1464
31.3796-0.3699-0.5310.63520.10660.6425-0.00520.07970.106-0.0906-0.0024-0.0023-0.0680.10730.00760.0702-0.00810.060.13870.03340.1553-35.5751107.8482-57.5706
40.83480.00980.59530.45730.07751.4901-0.04250.02520.01430.04770.05910.1094-0.0035-0.1196-0.01660.0324-0.0105-0.04630.12520.00820.1748-172.857691.9464-31.4813
51.65040.45610.41560.58780.01950.62440.02290.10090.0736-0.08030.04110.0988-0.11880.0006-0.0640.07660.0074-0.050.10860.03150.1897-159.5603110.7925-51.3706
61.3516-0.36720.440.96050.00980.4601-0.00940.0661-0.1509-0.15750.00140.00560.0273-0.09750.00790.0948-0.0213-0.05920.1237-0.01350.1535-156.909480.6706-54.8846
71.0423-0.10410.42271.1261-0.15381.2430.1002-0.0070.2413-0.0139-0.13590.2406-0.3295-0.18090.03560.13950.06780.03170.0549-0.02130.2664-148.0015159.3305-15.317
81.3001-0.5337-0.3260.94060.26050.9175-0.01850.24010.1111-0.19760.070.1266-0.3486-0.1369-0.05150.2109-0.0165-0.06930.1060.10.1853-140.1336151.3617-43.6854
90.79850.09770.14711.616-0.30590.9747-0.09530.11110.1345-0.07030.05630.3104-0.0261-0.35010.0390.04310.0147-0.07820.24890.02260.2242-162.4892136.4597-29.2992
100.9312-0.1936-0.33190.9270.05111.40370.08640.0263-0.25240.0181-0.1503-0.20630.37840.22710.06390.15620.084-0.02390.08660.01430.2735-43.119430.6971-14.8026
111.2295-0.23330.18731.2038-0.00520.85860.04180.2447-0.104-0.21090.0407-0.16550.37680.1186-0.08250.21940.01420.03740.0803-0.08390.1507-51.946137.4922-43.2319
120.8405-0.0514-0.10011.61790.3760.9096-0.08450.1613-0.1327-0.07320.0381-0.30520.07390.35150.04640.0430.03630.07270.256-0.0050.1847-29.108152.9074-30.2083
130.7642-0.4327-0.2021.10370.56260.7563-0.00130.0021-0.1504-0.0359-0.0010.05030.0561-0.1160.00230.1005-0.0038-0.01950.0474-0.05370.2197-112.155223.6955-40.0069
140.49680.04170.09361.19040.17720.61980.06530.21570.0404-0.09370.0122-0.04970.05260.044-0.07750.07950.00890.01330.1389-0.05670.1473-94.408537.4953-60.6696
150.58140.13310.30750.72130.24091.35710.07890.0946-0.12730.0265-0.0996-0.04930.14360.18610.02070.12820.04990.00290.0947-0.05720.1473-81.777721.6934-37.8009
160.9065-0.00430.09431.07450.37691.33850.06160.2917-0.02-0.25260.01030.3049-0.0384-0.1467-0.07190.083-0.0023-0.11380.15060.02650.2013-130.165985.1977-75.8838
171.37910.31380.43690.82910.23171.002-0.01360.4085-0.0089-0.27270.0273-0.1920.09830.0551-0.01370.13230.02030.06110.1469-0.00110.0636-101.361477.1944-82.1061
180.74260.0371-0.10090.8989-0.22191.4316-0.12510.1662-0.2908-0.29240.05630.06820.1834-0.17490.06880.1311-0.0341-0.0050.0857-0.11640.2051-120.7356.8019-70.2131
190.8945-0.49460.43980.9691-0.59060.7662-0.0429-0.00160.2309-0.1029-0.0053-0.0409-0.01230.14160.04820.0886-0.00470.01390.07310.05750.2807-79.7663165.1945-43.2613
200.65610.2629-0.02631.7656-0.47610.32980.05410.1425-0.0271-0.1282-0.03310.0094-0.01850.0069-0.02110.08980.0003-0.00450.0960.08660.1679-98.237150.5562-62.6328
210.57680.2776-0.30471.0044-0.66141.30640.0360.03340.18620.0395-0.05020.0797-0.0823-0.10860.01430.05760.0105-0.02170.04520.0350.1816-110.0198167.5221-40.1848
220.9692-0.1550.08691.0517-0.3981.1140.06690.2881-0.0044-0.265-0.0057-0.3070.05370.0979-0.06110.1139-0.01010.13260.1542-0.01760.1922-63.1321102.5637-77.4828
231.28460.0688-0.49140.788-0.07981.02890.03060.3753-0.0393-0.3214-0.01070.183-0.114-0.0203-0.01990.16010.0196-0.06120.16090.00370.0663-92.1659110.3443-82.8095
240.5743-0.05690.09650.92330.16611.5648-0.07530.1810.2737-0.31380.0395-0.1209-0.16360.08560.03580.136-0.0240.02280.12190.15080.2222-72.4202131.1214-72.3026
251.57250.1669-0.48060.80040.17390.9789-0.0224-0.08850.15620.02610.0625-0.3544-0.28090.1424-0.040.1235-0.0457-0.04880.0603-0.00770.3197-26.083143.07316.3588
261.06160.2587-0.24611.352-0.27170.7506-0.0633-0.03580.14760.07470.0299-0.33130.06050.26390.03350.02590.0274-0.07120.1938-0.03480.2709-13.9031115.13727.3764
270.9289-0.10010.2950.75230.21680.95550.01510.14490.0772-0.2273-0.0116-0.2711-0.08870.3031-0.00350.07280.0010.10590.18240.07420.298-20.3495127.9657-19.4413
281.46930.10840.11090.93840.00050.9740.03140.17150.4135-0.002-0.1073-0.1265-0.2783-0.04290.07590.16960.02260.02870.04080.08160.27-75.6598176.2739-11.1355
290.74970.1149-0.05651.1172-0.39491.174-0.0737-0.19330.27240.0813-0.04-0.1444-0.32470.080.11370.1410.0051-0.08890.0588-0.0950.3168-61.7469170.982515.504
300.81270.0726-0.06921.84770.36090.98840.02470.0630.3346-0.1241-0.0386-0.2101-0.13760.3630.01390.0351-0.05220.01370.17350.06270.2924-47.7297163.947-10.5409
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 258
2X-RAY DIFFRACTION2B1 - 258
3X-RAY DIFFRACTION3C1 - 258
4X-RAY DIFFRACTION4D1 - 258
5X-RAY DIFFRACTION5E1 - 258
6X-RAY DIFFRACTION6F1 - 258
7X-RAY DIFFRACTION7G2 - 258
8X-RAY DIFFRACTION8H2 - 258
9X-RAY DIFFRACTION9I2 - 258
10X-RAY DIFFRACTION10M2 - 258
11X-RAY DIFFRACTION11N2 - 258
12X-RAY DIFFRACTION12O2 - 258
13X-RAY DIFFRACTION13J1 - 258
14X-RAY DIFFRACTION14K1 - 258
15X-RAY DIFFRACTION15L1 - 258
16X-RAY DIFFRACTION16P2 - 258
17X-RAY DIFFRACTION17Q2 - 258
18X-RAY DIFFRACTION18R2 - 258
19X-RAY DIFFRACTION19S1 - 258
20X-RAY DIFFRACTION20T1 - 258
21X-RAY DIFFRACTION21U1 - 258
22X-RAY DIFFRACTION22V2 - 258
23X-RAY DIFFRACTION23W2 - 258
24X-RAY DIFFRACTION24X2 - 258
25X-RAY DIFFRACTION25Y1 - 258
26X-RAY DIFFRACTION26Z1 - 258
27X-RAY DIFFRACTION27a2 - 258
28X-RAY DIFFRACTION28b2 - 258
29X-RAY DIFFRACTION29c1 - 258
30X-RAY DIFFRACTION30d2 - 258

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