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- PDB-8snj: Crystal Structure of ArnB Transferase from Klebsiella aerogenes (... -

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Basic information

Entry
Database: PDB / ID: 8snj
TitleCrystal Structure of ArnB Transferase from Klebsiella aerogenes (Lattice Translocation Disorder, P1 form)
ComponentsUDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
KeywordsTRANSFERASE / SSGCID / STRUCTURAL GENOMICS / SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE / OXIDOREDUCTASE / ArnB Transferase
Function / homology
Function and homology information


UDP-4-amino-4-deoxy-L-arabinose aminotransferase / UDP-4-amino-4-deoxy-L-arabinose aminotransferase / lipopolysaccharide biosynthetic process / lipid A biosynthetic process / response to antibiotic
Similarity search - Function
UDP-4-amino-4-deoxy-L-arabinose-oxoglutarate aminotransferase, ArnB / DegT/DnrJ/EryC1/StrS aminotransferase / DegT/DnrJ/EryC1/StrS aminotransferase family / Pyridoxal phosphate-dependent transferase, small domain / Pyridoxal phosphate-dependent transferase, major domain / Pyridoxal phosphate-dependent transferase
Similarity search - Domain/homology
PYRIDOXAL-5'-PHOSPHATE / UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
Similarity search - Component
Biological speciesKlebsiella aerogenes KCTC 2190 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 1.75 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
Funding support United States, 2items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)HHSN272201700059C United States
National Institutes of Health/Office of the DirectorS10OD030394 United States
CitationJournal: To be published
Title: Crystal Structure of ArnB Transferase from Klebsiella aerogenes (Lattice Translocation Disorder, P1 form)
Authors: Liu, L. / Lovell, S. / Battaile, K.P. / Cooper, A.
History
DepositionApr 27, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0May 10, 2023Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

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Assembly

Deposited unit
A: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
B: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
C: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
D: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
E: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
F: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)257,71519
Polymers255,3816
Non-polymers2,33413
Water28,5361584
1
A: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
B: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,9847
Polymers85,1272
Non-polymers8575
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6670 Å2
ΔGint-32 kcal/mol
Surface area25920 Å2
MethodPISA
2
C: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
D: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,8666
Polymers85,1272
Non-polymers7394
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6330 Å2
ΔGint-25 kcal/mol
Surface area25600 Å2
MethodPISA
3
E: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
F: UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)85,8666
Polymers85,1272
Non-polymers7394
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6340 Å2
ΔGint-28 kcal/mol
Surface area25610 Å2
MethodPISA
Unit cell
Length a, b, c (Å)60.122, 68.346, 157.190
Angle α, β, γ (deg.)78.60, 79.12, 78.28
Int Tables number1
Space group name H-MP1

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Components

#1: Protein
UDP-4-amino-4-deoxy-L-arabinose--oxoglutarate aminotransferase


Mass: 42563.484 Da / Num. of mol.: 6 / Mutation: E3D
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Klebsiella aerogenes KCTC 2190 (bacteria)
Strain: ATCC 13048 / DSM 30053 / CCUG 1429 / JCM 1235 / KCTC 2190 / NBRC 13534 / NCIMB 10102 / NCTC 10006 / CDC 819-56
Gene: arnB / Plasmid: KlaeA.17333.b.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: A0A0H3FL22
#2: Chemical
ChemComp-PLP / PYRIDOXAL-5'-PHOSPHATE / VITAMIN B6 Phosphate / Pyridoxal phosphate


Mass: 247.142 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C8H10NO6P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-TRS / 2-AMINO-2-HYDROXYMETHYL-PROPANE-1,3-DIOL / TRIS BUFFER / Tris


Mass: 122.143 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C4H12NO3 / Comment: pH buffer*YM
#4: Chemical ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL / 2-Methyl-2,4-pentanediol


Mass: 118.174 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#5: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 1584 / 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: 2.4 Å3/Da / Density % sol: 48.71 %
Crystal growTemperature: 291 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: Proplex H12: 15% Ethanol, 5% MPD, 0.1M Tris pH 8.5, 0.1 M NaCl, KlaeA.17333.b.B1.PW39179 at 27 mg/mL. Plate: 13222, well H12 drop 2. Puck: PSL-1009, Cryo: CRYO: 50% Crystallant + 50% MPD. ...Details: Proplex H12: 15% Ethanol, 5% MPD, 0.1M Tris pH 8.5, 0.1 M NaCl, KlaeA.17333.b.B1.PW39179 at 27 mg/mL. Plate: 13222, well H12 drop 2. Puck: PSL-1009, Cryo: CRYO: 50% Crystallant + 50% MPD. 2mM PLP added prior to crystallization. Partial occupanyc of PLP-Lys182 adduct and PLP-Tris adduct. The structure factors were corrected for lattice translocation disorder which caused initial high Rfactors (~25%)
PH range: '

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: NSLS-II / Beamline: 19-ID / Wavelength: 0.9795 Å
DetectorType: DECTRIS EIGER2 XE 9M / Detector: PIXEL / Date: Feb 14, 2022
RadiationMonochromator: Double Crystal Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 1.75→152.23 Å / Num. obs: 231980 / % possible obs: 96.9 % / Redundancy: 3.6 % / CC1/2: 0.997 / Rmerge(I) obs: 0.114 / Rpim(I) all: 0.07 / Rrim(I) all: 0.134 / Χ2: 0.95 / Net I/σ(I): 5.3 / Num. measured all: 839200
Reflection shellResolution: 1.75→1.8 Å / % possible obs: 95.7 % / Redundancy: 3.7 % / Rmerge(I) obs: 0.764 / Num. measured all: 62709 / Num. unique obs: 16941 / CC1/2: 0.872 / Rpim(I) all: 0.46 / Rrim(I) all: 0.893 / Χ2: 0.94 / Net I/σ(I) obs: 1.5

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Processing

Software
NameVersionClassification
PHENIX(1.21rc1_4933: ???)refinement
Aimlessdata scaling
XDSdata reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.75→66 Å / SU ML: 0.22 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 30.26 / Stereochemistry target values: ML
Details: Lattice-translocation disorder correction notes: Native Patterson shows four off-origin peaks. With strength relative to origin Patterson peak were observed. Due to strong tNCS associating ...Details: Lattice-translocation disorder correction notes: Native Patterson shows four off-origin peaks. With strength relative to origin Patterson peak were observed. Due to strong tNCS associating with space group symmetry, the correction could not cancel the off-origin Patterson peaks completely but lowered them. The correction was found to me mostly related to the second vector. At 1.75 A, after correction, the Final Rwork and Rfree went down to 0.2052 / 0.2293 (work / free). Without correction, the Rwork and Rfree, were paused at 0.2532 and 0.2849, respectively.
RfactorNum. reflection% reflection
Rfree0.2356 11578 5 %
Rwork0.2021 --
obs0.2038 231363 96.66 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 1.75→66 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms16870 0 146 1584 18600
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0117658
X-RAY DIFFRACTIONf_angle_d1.01324062
X-RAY DIFFRACTIONf_dihedral_angle_d12.3166348
X-RAY DIFFRACTIONf_chiral_restr0.062710
X-RAY DIFFRACTIONf_plane_restr0.013103
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
1.75-1.770.32274060.29817238X-RAY DIFFRACTION95
1.77-1.790.31573890.29657158X-RAY DIFFRACTION95
1.79-1.810.33483990.28087277X-RAY DIFFRACTION96
1.81-1.840.30793810.26767219X-RAY DIFFRACTION96
1.84-1.860.29464000.25897222X-RAY DIFFRACTION96
1.86-1.890.2653800.24297316X-RAY DIFFRACTION96
1.89-1.910.28073720.24317215X-RAY DIFFRACTION96
1.91-1.940.26933670.2337429X-RAY DIFFRACTION96
1.94-1.970.28323810.22217205X-RAY DIFFRACTION96
1.97-20.25024180.22147336X-RAY DIFFRACTION96
2-2.040.273510.21697311X-RAY DIFFRACTION96
2.04-2.070.23893780.21257377X-RAY DIFFRACTION96
2.07-2.110.253990.2137206X-RAY DIFFRACTION97
2.11-2.160.25493710.20817399X-RAY DIFFRACTION97
2.16-2.20.25444000.20367368X-RAY DIFFRACTION97
2.2-2.260.25283700.20327327X-RAY DIFFRACTION97
2.26-2.310.2443710.19617390X-RAY DIFFRACTION97
2.31-2.380.21693670.19277362X-RAY DIFFRACTION97
2.38-2.440.23114200.19047317X-RAY DIFFRACTION97
2.45-2.520.24523480.18957375X-RAY DIFFRACTION97
2.52-2.610.22413730.18987348X-RAY DIFFRACTION96
2.61-2.720.22583270.20097373X-RAY DIFFRACTION96
2.72-2.840.23443550.20227324X-RAY DIFFRACTION96
2.84-2.990.23034120.19787296X-RAY DIFFRACTION97
2.99-3.180.24213700.19937311X-RAY DIFFRACTION97
3.18-3.430.22323910.18997447X-RAY DIFFRACTION98
3.43-3.770.20994090.1747454X-RAY DIFFRACTION99
3.77-4.320.17964070.16067509X-RAY DIFFRACTION99
4.32-5.440.19194730.16467406X-RAY DIFFRACTION99
5.44-660.22953930.21057270X-RAY DIFFRACTION96
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)
10.3708-0.6487-0.26592.88480.08550.2711-0.1599-0.0892-0.00520.48150.2018-0.0577-0.0140.0446-0.02050.12880.0272-0.04070.1117-0.00610.087570.0406-7.195917.6453
20.61920.05210.06310.4618-0.06920.5054-0.02840.0263-0.0134-0.0141-0.0075-0.02380.0108-0.03850.02050.0226-0.0182-0.00390.0424-0.01220.071559.6013-4.4657-8.4489
30.24590.02480.03820.09360.0840.0725-0.05660.1061-0.0373-0.0474-0.00190.09980.0461-0.1278-0.1097-0.0825-0.1114-0.05140.0546-0.0440.095650.8549-0.7945-5.7986
40.321-0.1187-0.09190.38150.12660.1864-0.09990.0451-0.02090.02390.02370.14880.036-0.0782-0.0919-0.0122-0.0485-0.02060.0427-0.01060.103158.0509-9.64280.3865
50.3631-0.50770.01840.8427-0.31031.49260.01830.0069-0.27350.0031-0.01360.17160.2493-0.3241-0.06130.0331-0.05240.0140.0856-0.00610.175768.3833-24.6772-5.8102
60.8062-1.32-0.19335.9842-0.08930.6478-0.1251-0.1090.01130.28830.10260.3357-0.0092-0.06420.01160.05710.0160.0030.0996-0.0160.083258.01852.095414.8958
70.6362-0.07570.1280.33770.08811.0225-0.04090.00820.2015-0.0363-0.030.0475-0.2452-0.0424-0.0420.06580.0121-0.02150.0268-0.02190.150255.790316.34683.5008
80.72040.80010.33380.89470.47031.93510.01910.07640.04090.0660.0731-0.16050.01090.2463-0.09530.0633-0.0338-0.02620.105-0.02170.169770.910517.16894.4838
90.4358-0.0755-0.1530.8396-0.04521.1209-0.0344-0.02990.137-0.05520.0084-0.102-0.17470.0058-0.0580.061-0.0177-0.01150.03110.00310.139565.714214.2491-0.1596
100.4226-0.69820.35512.75360.11580.6554-0.1211-0.0705-0.00240.48090.11920.1786-0.0329-0.0484-0.00830.13040.01970.02190.1217-0.00650.107476.833-15.598417.6138
110.42680.0189-0.04850.35970.05920.1956-0.01020.02610.1049-0.01150.009-0.02420.00690.02650.00120.0159-0.0136-0.01490.0452-0.01070.089584.8687-14.8566-5.8322
120.87940.1207-0.39841.5117-0.79822.1604-0.04540.0875-0.0517-0.1092-0.1139-0.14160.10880.23140.09040.0509-0.00840.00890.0893-0.00890.053392.727-27.9102-14.2838
130.47610.11790.04460.153-0.04540.2254-0.03550.08470.0387-0.03290.0049-0.0952-0.04480.1141-0.0274-0.1232-0.1143-0.02310.0460.00140.075895.8241-22.4182-5.7645
140.5087-0.04150.09460.316-0.04670.1935-0.06340.02210.03990.0310.0268-0.1475-0.0290.0792-0.04290.0019-0.0475-0.03330.0305-0.01760.127589.09-13.69630.5391
150.6372-0.39240.35530.41570.34142.01020.02580.03270.2942-0.026-0.001-0.2007-0.28410.36290.10880.0383-0.0424-0.00560.071-0.00580.206677.87790.7843-5.343
161.1354-1.27130.42785.5128-0.03950.6961-0.1448-0.16320.06660.25690.1659-0.2113-0.06350.0375-0.03430.0530.0169-0.00410.0790.00190.047588.9171-25.754314.8742
170.93570.003-0.10961.1833-0.33651.0858-0.02870.0567-0.2878-0.0403-0.0171-0.02570.24890.0391-0.05930.08870.00560.01090.0346-0.00540.085390.4725-39.91333.5362
180.39480.27940.45691.3-0.44981.0736-0.02580.0573-0.00820.07410.12510.24150.0638-0.3368-0.06470.0715-0.04510.02080.10210.00270.191975.7571-40.41844.441
190.4838-0.22890.24060.77890.02150.9252-0.0102-0.0199-0.1177-0.01750.01160.09280.2044-0.08-0.06830.0619-0.0257-0.00120.0408-0.02560.095681.0301-37.4847-0.1948
200.3149-0.7851-0.1594.4491-1.08470.9632-0.1474-0.1268-0.02370.55170.1434-0.10950.01840.01970.02840.31120.0832-0.02880.2870.02160.178153.836833.120968.2164
211.4645-0.16230.33271.0440.19380.96850.0747-0.0268-0.1636-0.0135-0.05530.1938-0.0325-0.005-0.00220.27670.07130.01830.2250.03220.209843.468827.234952.2232
220.8742-0.13390.26570.84970.10210.82010.0440.2185-0.0201-0.1984-0.10890.0091-0.0859-0.04740.04140.30780.08780.02020.2920.02040.150844.121942.37236.504
231.4405-0.432-1.47521.40571.44922.3144-0.06220.1692-0.0334-0.1006-0.09070.0950.003-0.16660.1340.27160.07550.01360.24430.03080.215435.128240.454644.9687
242.10220.04640.30711.18030.22811.1090.02750.0701-0.1344-0.05750.00230.0630.0181-0.0487-0.03170.28680.07650.03120.21630.03690.179742.322931.616951.1339
252.5767-1.2268-0.83212.55370.72946.70530.07390.0884-0.3474-0.1682-0.07260.3150.1803-0.4489-0.00190.25180.0561-0.00890.26140.01110.263553.064917.231445.3936
261.0439-1.3292-0.52987.40230.09230.8822-0.1673-0.1578-0.07560.48450.21350.31690.0654-0.0468-0.04320.26690.07190.00740.23060.03130.136342.277143.36165.6228
273.77421.35431.29972.65391.59591.214-0.09810.10350.4067-0.2678-0.03150.1768-0.2189-0.04050.10590.31840.07960.01840.21140.03040.188740.536457.964854.2889
281.90881.50481.02082.7541.30393.47570.0610.15490.0605-0.03920.051-0.35760.08310.3932-0.08850.27470.07070.01780.2640.02230.266655.222358.453655.2327
290.877-0.6473-0.33841.57560.74922.63070.01760.06290.1091-0.1597-0.0205-0.1213-0.37010.00080.01780.23010.02940.01660.19910.04530.188549.914655.508350.5644
300.4195-0.33840.25322.55810.16510.2112-0.039-0.15340.00020.47640.04480.0263-0.0322-0.06050.02440.33940.07760.04520.32470.04220.200960.861825.175768.4185
310.6007-0.12240.27650.7140.04710.6351-0.02010.06910.0178-0.1246-0.0243-0.0396-0.03170.09350.04320.28560.06350.03280.24310.02560.191673.6123.009345.1201
323.1739-2.01791.6392.44791.00836.60510.02420.05460.2627-0.03120.0381-0.2113-0.25370.6233-0.01050.21820.01710.02380.2798-0.00020.194462.158541.970145.1075
331.2564-1.57930.03972.21530.37050.9755-0.1949-0.216-0.00220.49520.2012-0.0439-0.02970.0293-0.01250.25770.0650.00380.2530.02110.205372.917615.940665.6928
343.59451.6817-0.97012.9507-0.9580.8937-0.14540.1014-0.3861-0.1147-0.0055-0.3090.24140.03250.1140.30350.08650.0290.21580.02120.196774.74311.349854.2765
351.11931.383-1.80272.7602-2.79457.22980.04760.1517-0.05930.08950.07370.2641-0.3262-0.5532-0.1440.23040.07920.03030.22870.02860.267160.06430.879955.1931
361.0743-0.28170.71911.9792-0.78833.46540.0020.0479-0.1539-0.2718-0.00010.16350.21270.0282-0.00740.23840.04910.01620.1928-0.00190.234565.25493.767950.5744
370.7432-0.9926-0.75948.2905-0.32371.0427-0.1361-0.12660.01710.68940.0901-0.0271-0.00240.0470.05370.18820.0142-0.03890.27720.01030.215123.249858.6646118.9495
381.3155-0.34950.14411.8906-0.34161.9744-0.0095-0.0827-0.11230.0108-0.06480.08580.0476-0.09570.01830.16640.01140.00520.17780.01980.212412.929652.8152102.9115
391.1173-0.22510.11312.1022-0.21081.82160.04890.17750.0377-0.2766-0.0606-0.00920.0298-0.10040.02440.21050.02840.01110.20410.02980.164613.619868.011787.2076
401.703-0.2895-1.82172.71292.20614.41310.00720.1265-0.0464-0.1782-0.05940.16610.0824-0.29830.07850.16120.0183-0.00560.17020.04040.17554.6266.07895.6509
411.2574-0.39-0.33691.91180.94871.7042-0.03020.0805-0.0801-0.0305-0.06380.1590.036-0.03330.08360.16730.00270.0190.16570.04060.18211.791357.1911101.8198
421.4922-1.6461-0.98742.20890.43072.6987-0.05480.0689-0.3388-0.0261-0.04260.39160.223-0.11690.17130.16710.00750.0090.20780.00360.232722.535342.916395.7946
431.1797-1.7381-0.62864.52840.76230.8609-0.1774-0.1596-0.08620.37260.16390.19610.0389-0.04520.03730.16260.0220.0150.22940.01520.175911.452469.3454116.3093
443.60560.73161.35292.8730.78181.6178-0.096-0.02780.4266-0.13840.02130.1792-0.3861-0.08010.04730.25060.04950.02760.16720.00880.16510.013383.5428104.9958
451.11610.441-0.18051.4390.17313.50360.0160.05090.1397-0.02370.0101-0.2846-0.13940.4033-0.04170.20110.00040.02010.22670.01350.285424.696484.0287105.955
461.6771-0.7316-0.52852.06390.23293.55380.11570.23130.1112-0.5962-0.0559-0.2351-0.06050.0689-0.01240.31350.01890.07670.21110.08490.269621.647777.78886.7481
470.94650.0004-0.40431.7051-0.19394.1389-0.0126-0.07230.23090.02650.0137-0.1897-0.29180.0249-0.03110.18160.01460.0110.17210.00280.206917.494684.1254114.7596
480.1244-0.45220.22976.8273-0.33720.4691-0.0659-0.0599-0.0090.59240.07310.1283-0.0348-0.0131-0.02060.22150.01860.04170.29660.0160.205430.290850.7466119.1675
490.6762-0.24120.0471.04010.08791.09240.01910.07440.0356-0.0971-0.0385-0.07390.00090.08680.03390.16310.01660.02770.19680.02540.183943.243447.336295.8857
502.6584-1.24930.52530.9487-0.50381.52860.02810.19360.5216-0.0451-0.109-0.1617-0.14760.09120.02720.1926-0.00170.01940.1820.03260.235736.267464.525996.146
511.7031-2.05510.26422.5102-0.20260.9386-0.1689-0.1571-0.04940.23610.14720.11540.0030.0653-0.00260.1770.01650.02350.21330.02720.181742.603541.4091116.5362
523.69291.227-0.54112.3185-0.12821.107-0.06730.0846-0.2717-0.0598-0.0008-0.07880.24730.00090.04850.2370.04270.02080.17040.02760.194340.210125.8125105.7187
530.7293-0.35230.37911.3255-0.87292.86450.03440.0553-0.1281-0.1135-0.00650.07410.175-0.058-0.04450.17280.00060.02130.1612-0.00640.224234.347629.6623101.5867
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid 1 through 32 )
2X-RAY DIFFRACTION2chain 'A' and (resid 33 through 126 )
3X-RAY DIFFRACTION3chain 'A' and (resid 127 through 164 )
4X-RAY DIFFRACTION4chain 'A' and (resid 165 through 206 )
5X-RAY DIFFRACTION5chain 'A' and (resid 207 through 239 )
6X-RAY DIFFRACTION6chain 'A' and (resid 240 through 270 )
7X-RAY DIFFRACTION7chain 'A' and (resid 271 through 305 )
8X-RAY DIFFRACTION8chain 'A' and (resid 306 through 326 )
9X-RAY DIFFRACTION9chain 'A' and (resid 327 through 377 )
10X-RAY DIFFRACTION10chain 'B' and (resid 2 through 32 )
11X-RAY DIFFRACTION11chain 'B' and (resid 33 through 100 )
12X-RAY DIFFRACTION12chain 'B' and (resid 101 through 126 )
13X-RAY DIFFRACTION13chain 'B' and (resid 127 through 164 )
14X-RAY DIFFRACTION14chain 'B' and (resid 165 through 206 )
15X-RAY DIFFRACTION15chain 'B' and (resid 207 through 239 )
16X-RAY DIFFRACTION16chain 'B' and (resid 240 through 270 )
17X-RAY DIFFRACTION17chain 'B' and (resid 271 through 305 )
18X-RAY DIFFRACTION18chain 'B' and (resid 306 through 326 )
19X-RAY DIFFRACTION19chain 'B' and (resid 327 through 377 )
20X-RAY DIFFRACTION20chain 'C' and (resid 3 through 32 )
21X-RAY DIFFRACTION21chain 'C' and (resid 33 through 67 )
22X-RAY DIFFRACTION22chain 'C' and (resid 68 through 126 )
23X-RAY DIFFRACTION23chain 'C' and (resid 127 through 164 )
24X-RAY DIFFRACTION24chain 'C' and (resid 165 through 206 )
25X-RAY DIFFRACTION25chain 'C' and (resid 207 through 239 )
26X-RAY DIFFRACTION26chain 'C' and (resid 240 through 270 )
27X-RAY DIFFRACTION27chain 'C' and (resid 271 through 305 )
28X-RAY DIFFRACTION28chain 'C' and (resid 306 through 326 )
29X-RAY DIFFRACTION29chain 'C' and (resid 327 through 377 )
30X-RAY DIFFRACTION30chain 'D' and (resid 1 through 32 )
31X-RAY DIFFRACTION31chain 'D' and (resid 33 through 206 )
32X-RAY DIFFRACTION32chain 'D' and (resid 207 through 239 )
33X-RAY DIFFRACTION33chain 'D' and (resid 240 through 270 )
34X-RAY DIFFRACTION34chain 'D' and (resid 271 through 305 )
35X-RAY DIFFRACTION35chain 'D' and (resid 306 through 326 )
36X-RAY DIFFRACTION36chain 'D' and (resid 327 through 377 )
37X-RAY DIFFRACTION37chain 'E' and (resid 3 through 32 )
38X-RAY DIFFRACTION38chain 'E' and (resid 33 through 67 )
39X-RAY DIFFRACTION39chain 'E' and (resid 68 through 126 )
40X-RAY DIFFRACTION40chain 'E' and (resid 127 through 164 )
41X-RAY DIFFRACTION41chain 'E' and (resid 165 through 206 )
42X-RAY DIFFRACTION42chain 'E' and (resid 207 through 239 )
43X-RAY DIFFRACTION43chain 'E' and (resid 240 through 270 )
44X-RAY DIFFRACTION44chain 'E' and (resid 271 through 305 )
45X-RAY DIFFRACTION45chain 'E' and (resid 306 through 326 )
46X-RAY DIFFRACTION46chain 'E' and (resid 327 through 349 )
47X-RAY DIFFRACTION47chain 'E' and (resid 350 through 377 )
48X-RAY DIFFRACTION48chain 'F' and (resid 1 through 32 )
49X-RAY DIFFRACTION49chain 'F' and (resid 33 through 189 )
50X-RAY DIFFRACTION50chain 'F' and (resid 190 through 239 )
51X-RAY DIFFRACTION51chain 'F' and (resid 240 through 270 )
52X-RAY DIFFRACTION52chain 'F' and (resid 271 through 316 )
53X-RAY DIFFRACTION53chain 'F' and (resid 317 through 377 )

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