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- PDB-7k6c: Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobact... -

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Basic information

Entry
Database: PDB / ID: 7k6c
TitleCrystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium abscessus ATCC 19977 / DSM 44196 with NADP and inhibitor P218
ComponentsDihydrofolate reductase
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / SSGCID / SDDC / inhibitor / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease / OXIDOREDUCTASE / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex
Function / homology
Function and homology information


glycine biosynthetic process / dihydrofolate reductase / dihydrofolate reductase activity / tetrahydrofolate biosynthetic process / one-carbon metabolic process / NADP binding
Similarity search - Function
Dihydrofolate reductase / Dihydrofolate reductase conserved site / Dihydrofolate reductase (DHFR) domain signature. / Dihydrofolate reductase domain / Dihydrofolate reductase / Dihydrofolate reductase (DHFR) domain profile. / Dihydrofolate reductase-like domain superfamily
Similarity search - Domain/homology
Chem-MMV / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / Dihydrofolate reductase
Similarity search - Component
Biological speciesMycobacteroides abscessus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
CitationJournal: to be published
Title: Crystal Structure of Dihydrofolate reductase (DHFR) from Mycobacterium abscessus ATCC 19977 / DSM 44196 with NADP and inhibitor P218
Authors: Abendroth, J. / Santhakumar, V. / Walpole, C. / Lorimer, D.D. / Horanyi, P.S. / Edwards, T.E.
History
DepositionSep 19, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 17, 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: Dihydrofolate reductase
B: Dihydrofolate reductase
C: Dihydrofolate reductase
D: Dihydrofolate reductase
E: Dihydrofolate reductase
F: Dihydrofolate reductase
G: Dihydrofolate reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)138,81031
Polymers130,5517
Non-polymers8,25924
Water15,331851
1
A: Dihydrofolate reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,7944
Polymers18,6501
Non-polymers1,1443
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Dihydrofolate reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,8966
Polymers18,6501
Non-polymers1,2465
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Dihydrofolate reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,8565
Polymers18,6501
Non-polymers1,2064
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Dihydrofolate reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,8164
Polymers18,6501
Non-polymers1,1663
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Dihydrofolate reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,8164
Polymers18,6501
Non-polymers1,1663
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Dihydrofolate reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,8164
Polymers18,6501
Non-polymers1,1663
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: Dihydrofolate reductase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)19,8164
Polymers18,6501
Non-polymers1,1663
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)75.630, 62.490, 124.550
Angle α, β, γ (deg.)90.000, 94.670, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and (resid 4 through 12 or resid 14...
21(chain B and (resid 4 through 12 or resid 14...
31(chain C and (resid 4 through 12 or resid 14...
41(chain D and (resid 4 through 12 or resid 14...
51(chain E and (resid 4 through 12 or resid 14...
61(chain F and (resid 4 through 12 or resid 14...
71(chain G and (resid 4 through 12 or resid 14...

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111(chain A and (resid 4 through 12 or resid 14...A4 - 12
121(chain A and (resid 4 through 12 or resid 14...A14 - 30
131(chain A and (resid 4 through 12 or resid 14...A32 - 35
141(chain A and (resid 4 through 12 or resid 14...A3 - 200
151(chain A and (resid 4 through 12 or resid 14...A3 - 200
161(chain A and (resid 4 through 12 or resid 14...A3 - 200
171(chain A and (resid 4 through 12 or resid 14...A3 - 200
181(chain A and (resid 4 through 12 or resid 14...A3 - 200
191(chain A and (resid 4 through 12 or resid 14...A3 - 200
211(chain B and (resid 4 through 12 or resid 14...B4 - 12
221(chain B and (resid 4 through 12 or resid 14...B14 - 19
231(chain B and (resid 4 through 12 or resid 14...B20
241(chain B and (resid 4 through 12 or resid 14...B3 - 200
251(chain B and (resid 4 through 12 or resid 14...B3 - 200
261(chain B and (resid 4 through 12 or resid 14...B3 - 200
271(chain B and (resid 4 through 12 or resid 14...B3 - 200
311(chain C and (resid 4 through 12 or resid 14...C4 - 12
321(chain C and (resid 4 through 12 or resid 14...C14 - 19
331(chain C and (resid 4 through 12 or resid 14...C20
341(chain C and (resid 4 through 12 or resid 14...C3 - 200
351(chain C and (resid 4 through 12 or resid 14...C3 - 200
361(chain C and (resid 4 through 12 or resid 14...C3 - 200
371(chain C and (resid 4 through 12 or resid 14...C3 - 200
411(chain D and (resid 4 through 12 or resid 14...D4 - 12
421(chain D and (resid 4 through 12 or resid 14...D14 - 19
431(chain D and (resid 4 through 12 or resid 14...D4 - 200
441(chain D and (resid 4 through 12 or resid 14...D4 - 200
451(chain D and (resid 4 through 12 or resid 14...D4 - 200
461(chain D and (resid 4 through 12 or resid 14...D4 - 200
471(chain D and (resid 4 through 12 or resid 14...D4 - 200
481(chain D and (resid 4 through 12 or resid 14...D4 - 200
511(chain E and (resid 4 through 12 or resid 14...E4 - 12
521(chain E and (resid 4 through 12 or resid 14...E14 - 19
531(chain E and (resid 4 through 12 or resid 14...E20
541(chain E and (resid 4 through 12 or resid 14...E3 - 200
551(chain E and (resid 4 through 12 or resid 14...E3 - 200
561(chain E and (resid 4 through 12 or resid 14...E3 - 200
571(chain E and (resid 4 through 12 or resid 14...E3 - 200
611(chain F and (resid 4 through 12 or resid 14...F4 - 12
621(chain F and (resid 4 through 12 or resid 14...F14 - 19
631(chain F and (resid 4 through 12 or resid 14...F20
641(chain F and (resid 4 through 12 or resid 14...F3 - 200
651(chain F and (resid 4 through 12 or resid 14...F3 - 200
661(chain F and (resid 4 through 12 or resid 14...F3 - 200
671(chain F and (resid 4 through 12 or resid 14...F3 - 200
711(chain G and (resid 4 through 12 or resid 14...G4 - 12
721(chain G and (resid 4 through 12 or resid 14...G14 - 19
731(chain G and (resid 4 through 12 or resid 14...G20
741(chain G and (resid 4 through 12 or resid 14...G3 - 200
751(chain G and (resid 4 through 12 or resid 14...G3 - 200
761(chain G and (resid 4 through 12 or resid 14...G3 - 200
771(chain G and (resid 4 through 12 or resid 14...G3 - 200

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Components

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Protein , 1 types, 7 molecules ABCDEFG

#1: Protein
Dihydrofolate reductase /


Mass: 18650.094 Da / Num. of mol.: 7 / Mutation: C84S, E141T
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mycobacteroides abscessus (strain ATCC 19977 / DSM 44196 / CIP 104536 / JCM 13569 / NCTC 13031 / TMC 1543) (bacteria)
Strain: ATCC 19977 / DSM 44196 / CIP 104536 / JCM 13569 / NCTC 13031 / TMC 1543
Gene: MAB_3090c / Plasmid: MyabA.01062.a.B15 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: B1MD46, dihydrofolate reductase

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Non-polymers , 5 types, 875 molecules

#2: Chemical
ChemComp-NAP / NADP NICOTINAMIDE-ADENINE-DINUCLEOTIDE PHOSPHATE / 2'-MONOPHOSPHOADENOSINE 5'-DIPHOSPHORIBOSE / Nicotinamide adenine dinucleotide phosphate


Mass: 743.405 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C21H28N7O17P3 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-MMV / 3-(2-{3-[(2,4-diamino-6-ethylpyrimidin-5-yl)oxy]propoxy}phenyl)propanoic acid


Mass: 360.408 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C18H24N4O4 / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Ca
#5: Chemical
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol


Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C2H6O2
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 851 / Source method: isolated from a natural source / Formula: H2O

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Details

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: 2.23 Å3/Da / Density % sol: 44.8 %
Crystal growTemperature: 287 K / Method: vapor diffusion, sitting drop / pH: 6.5
Details: Optimization screen based on Microlytics MCSG1 B6: 200mM CaOAc2, 20% (w/V) PEG 8000, 100mM MES / NaOH pH 6.5: MyabA.01062.a.B15.PS38597 at 12.39mg/ml + 3.5mM NADP + 3mM P218: tray 317391 F7: ...Details: Optimization screen based on Microlytics MCSG1 B6: 200mM CaOAc2, 20% (w/V) PEG 8000, 100mM MES / NaOH pH 6.5: MyabA.01062.a.B15.PS38597 at 12.39mg/ml + 3.5mM NADP + 3mM P218: tray 317391 F7: cryo 20% EG + compounds: puck kdu7-5

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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: Aug 6, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 2→37.69 Å / Num. obs: 78407 / % possible obs: 99.7 % / Redundancy: 3.737 % / Biso Wilson estimate: 31.922 Å2 / CC1/2: 0.998 / Rmerge(I) obs: 0.072 / Rrim(I) all: 0.084 / Χ2: 0.911 / Net I/σ(I): 13.87 / Num. measured all: 292968 / Scaling rejects: 6
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsCC1/2Rrim(I) all% possible all
2-2.053.2830.5452.2418775575757180.760.65399.3
2.05-2.113.730.4922.9120977563156240.850.57599.9
2.11-2.173.7870.3743.7520693547254640.9140.43699.9
2.17-2.243.7860.314.5320205534753370.9310.36199.8
2.24-2.313.7850.2685.2919478515651460.9490.31299.8
2.31-2.393.7950.2246.218928499449880.9630.26199.9
2.39-2.483.7920.1957.0118246482348120.970.22799.8
2.48-2.583.7990.1538.717580463346280.9820.17899.9
2.58-2.73.7910.13110.0816895446744570.9860.15299.8
2.7-2.833.7960.10912.0216126425942480.990.12799.7
2.83-2.983.7910.08414.9515485409540850.9940.09899.8
2.98-3.163.7920.06418.7214507383238260.9960.07599.8
3.16-3.383.780.0522.9813590360235950.9970.05899.8
3.38-3.653.7760.04127.7512732338733720.9980.04899.6
3.65-43.760.03432.2511659311231010.9980.03999.6
4-4.473.7570.02837.2410596282628200.9990.03399.8
4.47-5.163.7520.02737.99332249524870.9990.03299.7
5.16-6.323.7210.0334.667929213621310.9990.03699.8
6.32-8.943.6770.02638.416071165716510.9990.0399.6
8.94-37.693.450.02343.731649449170.9990.02797.1

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Processing

Software
NameVersionClassification
XDSdata reduction
XSCALEdata scaling
PHENIX1.18.2refinement
PDB_EXTRACT3.25data extraction
MoRDaphasing
PHENIXmodel building
Cootmodel building
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 2w3v as per MORDA

2w3v


Resolution: 2→37.69 Å / SU ML: 0.21 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 20.57 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2072 2082 2.66 %0
Rwork0.1655 76298 --
obs0.1666 78380 99.72 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 88.19 Å2 / Biso mean: 30.7549 Å2 / Biso min: 10.79 Å2
Refinement stepCycle: final / Resolution: 2→37.69 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8374 0 546 853 9773
Biso mean--27.1 35.24 -
Num. residues----1115
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0079294
X-RAY DIFFRACTIONf_angle_d0.93112771
X-RAY DIFFRACTIONf_dihedral_angle_d15.6943467
X-RAY DIFFRACTIONf_chiral_restr0.0571389
X-RAY DIFFRACTIONf_plane_restr0.0081759
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A4335X-RAY DIFFRACTION4.878TORSIONAL
12B4335X-RAY DIFFRACTION4.878TORSIONAL
13C4335X-RAY DIFFRACTION4.878TORSIONAL
14D4335X-RAY DIFFRACTION4.878TORSIONAL
15E4335X-RAY DIFFRACTION4.878TORSIONAL
16F4335X-RAY DIFFRACTION4.878TORSIONAL
17G4335X-RAY DIFFRACTION4.878TORSIONAL
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Rfactor Rfree error: 0 / Total num. of bins used: 15

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2-2.050.24571460.21855017516399
2.05-2.10.29391330.215150495182100
2.1-2.150.26661410.206650685209100
2.15-2.220.22621280.193450475175100
2.22-2.290.25891480.190150815229100
2.29-2.370.2541350.185650305165100
2.37-2.470.22241270.187650835210100
2.47-2.580.25791190.180151075226100
2.58-2.710.22031640.185850825246100
2.71-2.880.21651340.173950635197100
2.88-3.110.21651420.170250735215100
3.11-3.420.21641470.163651125259100
3.42-3.910.1541410.143551225263100
3.91-4.930.15781510.123151115262100
4.93-37.690.20681260.15835253537999
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)
13.3229-1.035-0.13323.034-0.48780.10920.044-0.74010.0275-0.02990.32220.10940.0160.1938-0.1520.13780.04190.01160.65460.01340.24858.4322-2.874850.914
21.658-0.6003-0.01910.3975-0.35231.6354-0.0682-1.83060.4222-0.03830.29960.20730.0617-0.405-0.24470.2241-0.00230.1031.1448-0.01910.25843.6925-0.495358.6136
36.5442-3.0984-1.75394.45671.62733.1667-0.2213-1.7567-0.70070.9338-0.17330.91540.2860.3670.23590.2928-0.02650.05490.67040.13970.5-8.5721-5.788356.6692
40.9441-0.21330.07250.82090.06931.31920.012-0.7725-0.6180.12070.0408-0.09840.1582-0.1966-0.05930.2099-0.0369-0.03870.50230.19050.33740.2045-8.922547.8019
51.3398-0.7471-0.33081.8098-0.0653.33980.1726-1.0684-0.0383-0.04610.1654-0.23940.0555-0.214-0.11150.17090.0192-0.03020.6327-0.02050.212714.6829-3.773153.3677
62.2823-1.4281-3.77953.61791.10576.8106-0.2308-1.33730.82820.34780.1894-0.1877-0.556-0.0812-0.38990.33890.1004-0.02140.9488-0.43590.667717.579.726560.4736
72.3287-0.7009-1.04184.26740.61065.23730.2694-0.69990.8962-0.14850.1444-0.3421-0.54720.0951-0.84320.1890.04640.01170.4236-0.16770.337815.1383.021949.2643
84.23970.20450.15121.9242-1.33944.8941-0.04440.2147-0.0603-0.05470.0010.0606-0.12980.00520.04770.14930.0175-0.00820.0601-0.01730.1721-16.326-8.03710.691
97.2606-0.68154.65084.3121-2.08564.0466-0.162-0.11080.6934-0.0031-0.02370.2178-0.2889-0.12980.18130.1513-0.0172-0.00010.0872-0.00450.2366-11.16792.68523.4897
103.8914-0.01560.54883.7192-0.39193.6611-0.07930.18280.1114-0.12250.0035-0.11460.03250.15730.07150.1166-0.0041-0.00960.08560.00210.1263-1.972-8.20194.0767
112.2064-0.23260.64754.0190.40192.4116-0.0638-0.0154-0.2203-0.42840.2079-0.33960.38190.07470.02780.26220.01910.05090.19160.00580.27493.855-18.74884.8006
124.3303-0.6247-0.05992.4471-0.04872.8511-0.1412-0.4213-0.15670.06010.06830.14640.1288-0.15220.07390.17450.00720.0010.11560.00820.1384-7.6973-13.122213.0291
132.9609-0.377-0.86112.26580.37193.50630.00150.0704-0.36620.02530.0630.20.1009-0.2457-0.06770.13570.0054-0.00350.15730.03190.2333-21.5086-8.67086.3017
143.7275-0.1711-2.82362.1135-0.75477.31770.41240.19970.2302-0.05680.0270.2463-0.6932-0.0822-0.2960.27510.06490.0170.23370.04340.3139-24.32624.2693-1.7306
154.05730.2649-1.0313.4152-1.00875.78990.1894-0.46990.11860.29650.14940.1322-0.1746-0.3632-0.21010.19110.0337-0.01260.18990.0120.2525-22.5788-1.149310.1165
163.41360.83350.73734.10551.07653.28760.0316-0.12740.2550.20610.1101-0.4036-0.01820.2525-0.13010.1486-0.00470.00260.2091-0.08480.2403-32.34220.084756.4319
172.67030.38412.23652.85550.64894.7232-0.0012-0.44580.46990.1637-0.09930.20790.0326-0.350.04480.16010.00230.05810.2802-0.08160.2781-46.1469-0.0355.3502
183.9863-0.39680.60978.4261-1.83974.190.2423-0.13650.0314-0.1193-0.3760.03710.319-0.06630.0670.1955-0.0335-0.00030.2398-0.03690.1929-48.2008-9.123449.7194
193.8674-0.9209-0.21162.9147-0.08763.4575-0.0567-0.28380.00840.25-0.0438-0.05870.11720.04980.08560.1516-0.0291-0.0250.12270.00450.155220.0563-23.971634.2891
203.1119-0.21360.43914.11581.1455.10880.0278-0.05260.0421-0.0821-0.01860.04660.0473-0.17560.00330.1083-0.0183-0.00070.095-0.00250.11725.9069-24.951527.0443
213.8908-1.0261.35695.04910.16471.8844-0.16580.14540.3461-0.06140.10590.0082-0.2454-0.14160.06120.14830.0009-0.01860.15410.02810.15699.5991-16.08122.0697
223.972-0.15991.16673.8361-0.24975.493-0.06270.073-0.04540.0175-0.0784-0.13710.02870.11980.15410.0682-0.0190.03170.13220.00860.170722.8606-23.389726.5748
232.8560.77930.02091.38050.07793.92980.018-0.15410.06640.08190.0311-0.1390.0155-0.0412-0.03540.19220.0179-0.01150.1718-0.00440.239129.8255-19.674736.0714
244.8612-0.9266-0.0171.51920.86086.52710.10920.31270.4461-0.097-0.0202-0.1058-0.45050.292-0.07520.1594-0.0337-0.03740.1302-0.0030.232427.7976-13.886231.9518
255.7076-2.08660.72765.896-0.2144.01360.01740.24750.30160.13040.0253-0.3394-0.01180.44120.11560.1628-0.00510.00040.19080.07350.238933.0422-3.11926.8551
263.7058-1.67271.0133.2224-0.79722.72210.05450.2207-0.3186-0.16980.02520.24080.20910.1052-0.10580.2015-0.0055-0.00410.14410.03470.241625.5167-10.13293.3045
272.0190.5076-1.13462.52730.48921.5673-0.15790.6770.7512-0.39030.18470.83160.1693-0.29910.06010.3589-0.0948-0.09890.33880.17530.502313.22040.2349-4.6744
285.0257-2.83951.6715.92991.63832.885-0.2380.16690.3640.02210.149-0.0955-0.02380.26490.08920.1787-0.0247-0.01720.20650.10570.268324.85243.26944.7028
295.01110.29790.75725.0039-0.68315.7685-0.10020.7622-0.0667-0.2916-0.1004-0.32580.32290.48580.14630.16460.00920.04790.32090.03870.209637.0842-7.42322.3717
303.4290.60651.56944.0457-1.57016.9283-0.35350.73720.637-0.1950.3223-0.1514-0.33340.7419-0.06080.256-0.02570.02720.28870.06630.340542.11292.66247.5347
315.42262.92111.49846.51421.64412.75650.20460.0054-0.8431-0.1587-0.2283-0.09380.1325-0.11380.05970.28340.07290.03610.30040.03290.405542.1985-17.60799.8127
324.6612-1.64790.34757.8494-1.42984.3447-0.0203-0.11630.21920.1821-0.199-0.1177-0.34990.45890.12770.18470.02020.01570.27490.02450.22839.9379-6.031411.7487
334.2464-0.25961.49551.654-1.14674.46320.013-0.07390.0899-0.01040.05550.2504-0.0722-0.0966-0.06750.1611-0.01550.02130.0763-0.03820.144-0.737918.504522.4072
347.7021-1.144.99253.7316-2.72284.31810.30640.141-0.50410.0104-0.03330.4120.4523-0.0857-0.18020.2299-0.04660.03250.163-0.01020.203-4.27836.891922.9922
352.87980.44080.40422.0841-0.73512.44880.087-0.3639-0.0230.2438-0.04160.0923-0.1185-0.0379-0.04020.199-0.00370.01190.13510.00020.13171.775714.4534.5979
360.5249-0.52740.84753.23770.65523.5920.02810.21730.0565-0.22910.0008-0.1570.0970.59320.07410.18110.00180.03350.261-0.00710.1733.448914.902515.5632
373.83341.40750.90961.5267-0.25823.26340.084-0.1896-0.4888-0.183-0.0419-0.15360.55970.2003-0.0580.23340.11760.01940.2364-0.00370.2509-28.7447-26.057331.6852
382.73720.80381.9370.84550.1352.511-0.11210.0357-0.42030.01290.2588-0.15030.07750.7131-0.02670.20310.13970.02650.4023-0.00530.2548-19.5043-21.109129.4216
392.23091.11930.19050.9136-0.0552.01170.15590.1364-0.552-0.1996-0.106-0.25880.50740.869-0.02410.29330.2224-0.00030.7093-0.03310.3137-12.8436-22.946631.5777
402.9204-1.02982.39643.2134-0.84511.96790.0219-0.4824-0.57780.12870.1137-0.42450.4970.6595-0.26040.38020.1937-0.0510.81190.13860.3954-9.3735-25.583844.3986
414.42870.15252.42780.92280.23431.7658-0.2036-0.47660.21110.1133-0.07-0.1081-0.07550.67990.27330.19010.03340.01190.54080.0140.2457-16.8007-14.159339.7587
426.35011.30221.45584.6820.35924.12840.128-1.05330.00990.4147-0.19750.05370.29450.23-0.00590.23470.05940.010.4585-0.03330.2291-26.0787-19.085242.7892
435.4262-0.4114-0.13225.86780.82445.53260.13740.28420.4163-0.534-0.1605-0.0691-0.05120.2970.09140.17470.06910.01780.3028-0.00630.206-31.6407-17.93730.4828
443.6687-2.02680.0834.3203-1.09414.5746-0.0094-0.4371-0.53380.1395-0.0680.24340.517-0.17930.05980.2299-0.02830.01880.26480.00830.3295-34.7908-26.251937.2694
453.8083-0.7788-1.03361.77910.66494.18950.00920.4599-0.1634-0.33250.0676-0.03960.1740.09160.11740.21580.0013-0.00190.2447-0.01540.2288-36.2969-20.589122.6297
464.7549-2.2909-2.10546.13553.35938.35030.1372-0.16520.2969-0.08860.04570.0764-0.424-0.0162-0.13340.21580.0210.01520.1951-0.01150.2084-35.054-15.13928.4432
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 3 through 12 )A3 - 12
2X-RAY DIFFRACTION2chain 'A' and (resid 13 through 52 )A13 - 52
3X-RAY DIFFRACTION3chain 'A' and (resid 53 through 79 )A53 - 79
4X-RAY DIFFRACTION4chain 'A' and (resid 80 through 111 )A80 - 111
5X-RAY DIFFRACTION5chain 'A' and (resid 112 through 140 )A112 - 140
6X-RAY DIFFRACTION6chain 'A' and (resid 141 through 152 )A141 - 152
7X-RAY DIFFRACTION7chain 'A' and (resid 153 through 161 )A153 - 161
8X-RAY DIFFRACTION8chain 'B' and (resid 3 through 27 )B3 - 27
9X-RAY DIFFRACTION9chain 'B' and (resid 28 through 38 )B28 - 38
10X-RAY DIFFRACTION10chain 'B' and (resid 39 through 68 )B39 - 68
11X-RAY DIFFRACTION11chain 'B' and (resid 69 through 79 )B69 - 79
12X-RAY DIFFRACTION12chain 'B' and (resid 80 through 111 )B80 - 111
13X-RAY DIFFRACTION13chain 'B' and (resid 112 through 139 )B112 - 139
14X-RAY DIFFRACTION14chain 'B' and (resid 140 through 152 )B140 - 152
15X-RAY DIFFRACTION15chain 'B' and (resid 153 through 162 )B153 - 162
16X-RAY DIFFRACTION16chain 'C' and (resid 3 through 111 )C3 - 111
17X-RAY DIFFRACTION17chain 'C' and (resid 112 through 139 )C112 - 139
18X-RAY DIFFRACTION18chain 'C' and (resid 140 through 161 )C140 - 161
19X-RAY DIFFRACTION19chain 'D' and (resid 4 through 38 )D4 - 38
20X-RAY DIFFRACTION20chain 'D' and (resid 39 through 79 )D39 - 79
21X-RAY DIFFRACTION21chain 'D' and (resid 80 through 101 )D80 - 101
22X-RAY DIFFRACTION22chain 'D' and (resid 102 through 130 )D102 - 130
23X-RAY DIFFRACTION23chain 'D' and (resid 131 through 152 )D131 - 152
24X-RAY DIFFRACTION24chain 'D' and (resid 153 through 162 )D153 - 162
25X-RAY DIFFRACTION25chain 'E' and (resid 3 through 12 )E3 - 12
26X-RAY DIFFRACTION26chain 'E' and (resid 13 through 68 )E13 - 68
27X-RAY DIFFRACTION27chain 'E' and (resid 69 through 79 )E69 - 79
28X-RAY DIFFRACTION28chain 'E' and (resid 80 through 111 )E80 - 111
29X-RAY DIFFRACTION29chain 'E' and (resid 112 through 130 )E112 - 130
30X-RAY DIFFRACTION30chain 'E' and (resid 131 through 139 )E131 - 139
31X-RAY DIFFRACTION31chain 'E' and (resid 140 through 152 )E140 - 152
32X-RAY DIFFRACTION32chain 'E' and (resid 153 through 161 )E153 - 161
33X-RAY DIFFRACTION33chain 'F' and (resid 3 through 27 )F3 - 27
34X-RAY DIFFRACTION34chain 'F' and (resid 28 through 38 )F28 - 38
35X-RAY DIFFRACTION35chain 'F' and (resid 39 through 121 )F39 - 121
36X-RAY DIFFRACTION36chain 'F' and (resid 122 through 161 )F122 - 161
37X-RAY DIFFRACTION37chain 'G' and (resid 3 through 27 )G3 - 27
38X-RAY DIFFRACTION38chain 'G' and (resid 28 through 52 )G28 - 52
39X-RAY DIFFRACTION39chain 'G' and (resid 53 through 68 )G53 - 68
40X-RAY DIFFRACTION40chain 'G' and (resid 69 through 79 )G69 - 79
41X-RAY DIFFRACTION41chain 'G' and (resid 80 through 101 )G80 - 101
42X-RAY DIFFRACTION42chain 'G' and (resid 102 through 111 )G102 - 111
43X-RAY DIFFRACTION43chain 'G' and (resid 112 through 121 )G112 - 121
44X-RAY DIFFRACTION44chain 'G' and (resid 122 through 136 )G122 - 136
45X-RAY DIFFRACTION45chain 'G' and (resid 137 through 151 )G137 - 151
46X-RAY DIFFRACTION46chain 'G' and (resid 152 through 162 )G152 - 162

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