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- PDB-3ig2: The Crystal Structure of a Putative Phenylalanyl-tRNA synthetase ... -

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Basic information

Entry
Database: PDB / ID: 3ig2
TitleThe Crystal Structure of a Putative Phenylalanyl-tRNA synthetase (PheRS) beta chain domain from Bacteroides fragilis to 2.1A
ComponentsPhenylalanyl-tRNA synthetase beta chain
KeywordsLIGASE / Phenylalanyl-tRNA / synthetase / PheRS / bacteroides / fragilis / PSI / MCSG / Structural Genomics / Midwest Center for Structural Genomics / Protein Structure Initiative / Aminoacyl-tRNA synthetase / ATP-binding / Magnesium / Metal-binding / Nucleotide-binding / Protein biosynthesis / RNA-binding / tRNA-binding
Function / homology
Function and homology information


phenylalanine-tRNA ligase / phenylalanine-tRNA ligase activity / phenylalanyl-tRNA aminoacylation / tRNA binding / magnesium ion binding / ATP binding / cytoplasm
Similarity search - Function
Phenylalanine-tRNA ligase, class IIc, beta subunit, bacterial type / Phenylalanly tRNA synthetase, tRNA-binding-domain / tRNA synthetase, B5-domain / tRNA synthetase B5 domain / B5 domain profile. / tRNA synthetase B5 domain / B3/4 domain / Ferrodoxin-fold anticodon-binding domain / Ferrodoxin-fold anticodon-binding domain superfamily / Ferredoxin-fold anticodon binding domain ...Phenylalanine-tRNA ligase, class IIc, beta subunit, bacterial type / Phenylalanly tRNA synthetase, tRNA-binding-domain / tRNA synthetase, B5-domain / tRNA synthetase B5 domain / B5 domain profile. / tRNA synthetase B5 domain / B3/4 domain / Ferrodoxin-fold anticodon-binding domain / Ferrodoxin-fold anticodon-binding domain superfamily / Ferredoxin-fold anticodon binding domain / Ferredoxin-fold anticodon binding (FDX-ACB) domain profile. / Ferredoxin-fold anticodon binding domain / B3/B4 tRNA-binding domain / Phenylalanyl-tRNA synthetase-like, B3/B4 / Phenylalanyl tRNA synthetase beta chain, core domain / Phenylalanyl tRNA synthetase beta chain CLM domain / B3/4 domain / tRNA-binding domain / Putative tRNA binding domain / tRNA-binding domain profile. / Putative DNA-binding domain superfamily / Bira Bifunctional Protein; Domain 2 / BirA Bifunctional Protein; domain 2 / Nucleic acid-binding, OB-fold / 2-Layer Sandwich / Alpha Beta
Similarity search - Domain/homology
Phenylalanine--tRNA ligase beta subunit / Phenylalanine--tRNA ligase beta subunit
Similarity search - Component
Biological speciesBacteroides fragilis (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / Resolution: 2.09 Å
AuthorsStein, A.J. / Sather, A. / Hendricks, R. / Keigher, L. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)
CitationJournal: To be Published
Title: The Crystal Structure of a Putative Phenylalanyl-tRNA synthetase (PheRS) beta chain domain from Bacteroides fragilis to 2.1A
Authors: Stein, A.J. / Sather, A. / Hendricks, R. / Keigher, L. / Joachimiak, A.
History
DepositionJul 27, 2009Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 1, 2009Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Version format compliance
Revision 1.2Nov 1, 2017Group: Refinement description / Category: software
Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Phenylalanyl-tRNA synthetase beta chain
B: Phenylalanyl-tRNA synthetase beta chain
C: Phenylalanyl-tRNA synthetase beta chain
D: Phenylalanyl-tRNA synthetase beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)96,8755
Polymers96,8504
Non-polymers241
Water4,648258
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
A: Phenylalanyl-tRNA synthetase beta chain
D: Phenylalanyl-tRNA synthetase beta chain


Theoretical massNumber of molelcules
Total (without water)48,4252
Polymers48,4252
Non-polymers00
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1960 Å2
ΔGint-13 kcal/mol
Surface area18970 Å2
MethodPISA
3
B: Phenylalanyl-tRNA synthetase beta chain

C: Phenylalanyl-tRNA synthetase beta chain
hetero molecules


Theoretical massNumber of molelcules
Total (without water)48,4503
Polymers48,4252
Non-polymers241
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_565x,y+1,z1
Buried area2230 Å2
ΔGint-18 kcal/mol
Surface area19050 Å2
MethodPISA
Unit cell
Length a, b, c (Å)48.496, 60.335, 78.805
Angle α, β, γ (deg.)99.040, 100.370, 105.080
Int Tables number1
Space group name H-MP1
DetailsAuthor states that the biological unit is the same as asymmetric unit.

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Components

#1: Protein
Phenylalanyl-tRNA synthetase beta chain / Phenylalanine--tRNA ligase beta chain / PheRS


Mass: 24212.604 Da / Num. of mol.: 4 / Fragment: Core Domain
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Bacteroides fragilis (bacteria) / Strain: NCTC 9343 / Gene: BF2565, BF2590, pheT / Plasmid: pMCSG19 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3)
References: UniProt: Q64T65, UniProt: Q5LC76*PLUS, phenylalanine-tRNA ligase
#2: Chemical ChemComp-MG / MAGNESIUM ION


Mass: 24.305 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Mg
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 258 / Source method: isolated from a natural source / Formula: H2O

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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: 45.6 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop
Details: 20% PEG 3350, 0.2M Magnesium chloride, VAPOR DIFFUSION, SITTING DROP, temperature 277K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9794 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Jun 15, 2009
RadiationMonochromator: Double crystal / Protocol: SINGLE WAVELENGTH / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9794 Å / Relative weight: 1
ReflectionResolution: 2.09→50 Å / Num. obs: 47621 / % possible obs: 98 % / Redundancy: 2.6 % / Rmerge(I) obs: 0.068 / Χ2: 3.826 / Net I/σ(I): 15.9
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allΧ2Diffraction-ID% possible all
2.1-2.182.60.24147651.453197.3
2.18-2.262.60.19247011.589197.3
2.26-2.372.60.16647201.74197.6
2.37-2.492.60.13547831.889197.9
2.49-2.652.60.11247402.122197.9
2.65-2.852.60.09648192.805198.3
2.85-3.142.60.07147363.447198.4
3.14-3.592.60.05747924.474198.8
3.59-4.522.60.05148266.209199.1
4.52-502.60.064473912.709197.7

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefmac_5.5.0102refinement
PDB_EXTRACT3.004data extraction
SBC-Collectdata collection
HKL-3000data reduction
SHELXphasing
MLPHAREphasing
DMphasing
ARP/wARPmodel building
Cootmodel building
RefinementResolution: 2.09→28.45 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.937 / WRfactor Rfree: 0.236 / WRfactor Rwork: 0.196 / SU B: 11.654 / SU ML: 0.14 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.234 / ESU R Free: 0.189 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
RfactorNum. reflection% reflectionSelection details
Rfree0.236 2416 5.1 %RANDOM
Rwork0.195 ---
obs0.197 47599 97.46 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parametersBiso mean: 14.225 Å2
Baniso -1Baniso -2Baniso -3
1--0.01 Å20 Å20.15 Å2
2--0 Å20.13 Å2
3---0.11 Å2
Refinement stepCycle: LAST / Resolution: 2.09→28.45 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms5992 0 1 258 6251
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0120.0226146
X-RAY DIFFRACTIONr_angle_refined_deg1.3431.9518337
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.1025765
X-RAY DIFFRACTIONr_dihedral_angle_2_deg40.1125.103292
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.62115997
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.6171518
X-RAY DIFFRACTIONr_chiral_restr0.090.2944
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.024644
X-RAY DIFFRACTIONr_mcbond_it0.481.53803
X-RAY DIFFRACTIONr_mcangle_it0.86626041
X-RAY DIFFRACTIONr_scbond_it1.54732343
X-RAY DIFFRACTIONr_scangle_it2.3054.52289
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.093-2.1470.3031660.2293067360689.656
2.147-2.2060.271580.2173248350397.231
2.206-2.2690.2621750.2333153342097.31
2.269-2.3390.3081730.2343046330697.368
2.339-2.4150.2891730.2242990323797.714
2.415-2.4990.2871490.2272845306497.715
2.499-2.5930.3011540.2392783299797.998
2.593-2.6980.2491250.2162744292198.22
2.698-2.8160.2791240.222560273798.064
2.816-2.9520.2631300.2132482265998.232
2.952-3.110.2671400.22312248698.632
3.11-3.2960.245980.1932269239998.666
3.296-3.5210.2231160.1872105224698.887
3.521-3.7980.2031020.1821981210499.002
3.798-4.1530.1811090.161798192499.116
4.153-4.6310.17830.1461643174199.138
4.631-5.3240.18800.151455154699.288
5.324-6.4640.266750.2141217129999.461
6.464-8.9140.243610.199963103399.129
8.914-28.4490.21250.21252261489.088
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)
18.4814-4.35323.087424.2221-8.97299.06450.14590.00050.67960.5773-0.30160.1667-0.67920.38980.15580.2832-0.10090.01650.3349-0.09260.207912.824714.9521-51.6424
26.28390.5175-4.57595.69132.536313.27170.0156-0.5127-0.0040.4802-0.0898-0.2132-0.16050.76920.07420.2203-0.001-0.07170.36160.02620.184618.92453.7654-53.2411
39.2256.69388.50684.90565.26325.44770.07340.3868-0.53850.04020.2128-0.39580.12531.4858-0.28620.13160.02150.03460.1966-0.07830.228719.15957.0457-73.6744
43.3804-0.9054-0.58285.7965-0.73615.944-0.14860.1727-0.3658-0.42450.09210.50320.6221-0.51170.05650.19560.0042-0.03220.1796-0.02730.13728.79034.3226-78.9004
51.37121.0098-3.17741.7624-0.335311.71720.0154-0.0371-0.1615-0.1260.1512-0.329-0.0610.5441-0.16660.18760.0331-0.00120.1674-0.04430.198617.358.6641-80.9891
69.1512-6.65153.504912.7244-0.7443.48250.02370.4385-0.1417-0.0173-0.1505-0.5230.24460.56840.12680.17860.00150.01880.180.01240.147317.9883-0.7528-68.0167
75.5324-2.70720.92979.0794-3.03447.47650.1009-0.4884-0.21140.4326-0.2183-0.41110.37720.77560.11740.2169-0.0216-0.00230.28550.02540.11117.72242.8159-60.0097
822.33157.69786.61757.8243-1.230222.34520.019-0.33570.9741-0.2036-0.00930.9210.0657-2.0675-0.00970.14810.0448-0.01110.2339-0.02510.19465.541212.544-75.5175
96.1587-3.528120.31933.8563-12.810867.78740.0213-0.1593-0.0026-0.15670.29970.4680.1685-0.6564-0.3210.28930.0422-0.03090.2335-0.02640.29816.241617.0414-74.2346
106.2546-3.66690.335213.0636-3.90115.90020.1335-0.2311-0.4061-0.1406-0.25840.07070.52950.31650.12490.1277-0.02410.00430.20530.00370.083512.98820.5251-60.2152
1123.702431.2481.60241.8474-0.402710.68810.24740.4514-0.52080.17350.6546-0.30160.78440.09-0.9020.29540.10980.05780.36720.0850.738115.8041-20.5604-63.3705
120.19511.90610.792319.55948.06393.3347-0.0785-0.06580.0532-0.1064-0.26761.0711-0.0403-0.12140.34610.63370.02670.12740.4920.01520.66655.2783-14.4174-56.027
136.205-2.1785-1.33919.06865.09024.83880.1179-0.94780.03520.5317-0.04990.10090.03780.2592-0.0680.2791-0.09170.06120.3253-0.02130.13335.88513.1293-49.7398
142.6405-1.8136-0.91125.24897.647712.69120.10040.0416-0.3728-0.071-0.07920.15320.0277-0.2111-0.02120.253-0.05250.06010.2176-0.02660.1839-4.91211.4436-54.1992
1525.16766.197510.894818.866310.151234.4081-0.19121.030.4498-1.0385-0.05970.40040.2222-0.48880.25090.2170.01980.00110.1574-0.06830.22243.6616-5.4505-68.8752
1612.503-7.9977-2.276513.26680.95775.45360.11860.2168-0.0971-0.3702-0.33360.3606-0.1145-0.51330.2150.1655-0.06480.0220.2098-0.06660.1462-3.59311.4961-60.2862
177.079-5.0669-2.503410.16362.77362.05680.15120.233-0.4401-0.2506-0.33120.12070.1143-0.13950.17990.2216-0.00320.02880.16150.00630.17734.4675-2.9484-63.1069
188.85452.6313-4.67415.3339-5.399713.3342-0.28910.4211-0.8419-0.03870.06310.34290.30850.34980.2260.28050.03130.02830.2036-0.04810.268516.4092-10.1762-70.5084
1911.1162-8.9424-4.062421.36036.86356.8277-0.0313-0.1637-0.77050.2835-0.15260.70770.43680.17640.18390.1489-0.04370.01110.20950.00620.12919.4077-1.918-61.235
2040.19520.96315.468223.22661.450713.6154-0.21970.3372.9232-0.4596-0.85431.7869-0.9956-0.64911.0740.45510.1215-0.13770.2988-0.19340.51044.346413.2085-57.5502
217.49572.14464.11595.64973.344113.50020.09210.02340.10020.26160.1394-0.8526-0.29780.8474-0.23150.1475-0.0389-0.01160.1158-0.00240.230610.580221.1806-32.2129
2214.674-4.9633-7.64664.80352.33745.16070.20270.50930.4903-0.2861-0.0803-0.1037-0.2728-0.2493-0.12250.1484-0.0022-0.04630.1180.00140.0553-7.828429.12-33.8186
237.76241.5378-4.082612.4205-11.694325.9627-0.2577-0.0545-0.38930.05370.2180.71690.9411-1.1170.03960.1576-0.0370.03790.1342-0.10220.2699-18.032522.5563-25.7926
2414.916-7.9401-7.316722.177214.612815.2276-0.2147-0.4241-0.54460.8052-0.30170.88860.547-0.42390.51640.1868-0.00780.03910.16760.07420.1392-15.918824.228-19.5065
253.6745-3.782-2.98545.65843.89593.01540.13520.12350.1265-0.2515-0.18830.1342-0.1528-0.30070.05310.0741-0.0018-0.02220.1523-0.01530.1372-13.926632.2745-27.6838
265.88433.98162.55492.83552.581529.334-0.30210.7667-0.1098-0.47790.432-0.0934-0.38540.6096-0.12990.64620.1738-0.00230.2603-0.04650.1531-9.123421.355-45.061
272.86930.6581-0.44137.70393.59256.5198-0.15950.423-0.1506-0.6656-0.0615-0.0332-0.1167-0.31830.2210.1112-0.00330.01060.0984-0.00060.0887-1.214920.298-37.9514
2815.92893.1593-1.68455.9682.28987.2447-0.1095-1.4215-0.08041.2667-0.07830.08820.496-0.03990.18790.4310.1977-0.00970.2987-0.03620.067-10.091831.1507-15.2077
292.3888-0.7019-0.79823.56772.71813.11670.0509-0.24010.11310.21790.2236-0.21830.02350.0693-0.27440.11520.01350.01710.0850.03330.0752-3.656324.9593-25.0327
3033.679424.6684-1.206227.86312.20861.9603-0.07950.0957-0.1152-0.330.19920.28360.4311-0.2013-0.11980.3587-0.0665-0.09750.2370.02410.166-14.49025.7812-43.8343
310.0191-0.30260.05996.1993-1.11080.20750.061-0.00130.00410.2381-0.07550.3240.01590.00230.01450.5539-0.13110.14560.6233-0.25950.5904-10.20580.0222-36.8639
3244.2682-12.51214.97753.5365-1.40740.56390.51761.2364-1.9661-0.1579-0.34570.55210.11590.1202-0.17191.72380.25490.11950.3856-0.51130.81371.30338.0548-32.4124
3316.2201-0.25799.634617.51695.423614.84460.05560.0242-0.2442-0.0936-0.0477-1.01890.06390.7543-0.00790.14680.02710.02840.13210.01670.15510.031412.5551-26.8819
3429.868627.7272-3.28426.2461-7.094232.69950.2004-0.1081-1.59910.0789-0.1907-1.45090.98160.7873-0.00970.40860.13940.21680.36850.1570.559.38267.4989-18.9103
3541.2922-3.820118.18844.4219-0.964312.80120.1099-0.0937-0.3562-0.32290.09090.18030.3393-0.5172-0.20080.2391-0.02470.02180.14690.040.1433-4.72716.6195-20.1313
369.3835-1.35797.48681.8449-1.295911.0236-0.3794-0.5180.15740.36650.09160.1933-0.2137-0.50930.28780.1865-0.02980.03910.12160.0230.127-6.269411.0286-21.2636
377.5771-0.80818.3032.47020.328110.8197-0.2195-0.5035-0.03630.2654-0.00310.1235-0.0852-0.52450.22270.1527-0.03950.01690.10620.01430.1185-5.989712.4915-26.0478
389.87772.8856-4.984819.47414.505411.30550.20620.26310.1155-0.157-0.09851.03830.2111-0.8669-0.10780.10840.0347-0.08250.25-0.02780.2494-17.707216.7009-37.5357
398.05813.458710.26893.52255.140216.75220.04310.0904-0.2704-0.17020.06490.06870.0748-0.3361-0.1080.0851-0.00230.0210.1147-0.02140.1064-7.796514.0328-35.5996
4024.821-0.81032.925519.702-3.243836.79520.2747-1.57840.51091.0501-0.38060.0225-0.38820.34730.10590.2149-0.0762-0.02190.2112-0.00810.11244.704220.8307-20.5369
4120.179915.60758.060513.34637.19124.2014-0.40740.9660.0015-0.24710.30150.4040.05840.08240.10580.31450.0295-0.060.2598-0.11130.31625.9542-26.9393-38.5254
4220.1305-2.0994-3.91992.25710.69143.379-0.3314-0.2969-0.7624-0.09020.0656-0.18220.39320.21410.26580.14320.0124-0.01640.0733-0.00960.151430.3672-21.9798-25.3917
439.91315.734-2.113918.43682.38441.31180.461-1.32190.54860.8133-0.1582-0.47070.03520.4205-0.30280.18440.01720.0240.31-0.07910.120512.5758-14.048-16.2088
4412.5386-15.857217.723120.9851-20.579928.6835-1.70220.43831.46951.8793-0.9397-1.5147-3.0503-0.16432.64190.69490.1230.21020.1903-0.0040.996112.1314-4.2041-21.1583
459.294211.215-1.636114.019-1.1732.73470.08760.19561.2822-0.1160.15951.1942-0.5689-0.1369-0.24710.27590.11370.07470.17080.10180.71078.7717-8.8726-25.13
4611.5686-0.6431-5.1267.33930.66039.9090.0035-0.65910.08290.6191-0.015-0.015-0.17560.07830.01150.14890.00380.01010.1013-0.03070.09884.6661-17.3755-15.5719
4715.19185.01485.09984.19735.62277.87430.2336-0.8037-0.03660.1789-0.1552-0.02050.1152-0.1022-0.07850.28380.0330.0690.1392-0.01390.104721.7394-14.3897-19.063
4814.5424-0.0842-12.29014.370913.994655.1325-0.4225-2.1222-0.09790.0399-0.12160.02390.12351.57770.54410.3949-0.1682-0.34790.45180.22980.38234.4908-15.9024-18.3827
4919.8070.0847-3.9793.3672-0.00643.2874-0.2635-0.061-0.691-0.32460.19610.15650.2057-0.08080.06740.14510.00080.0060.0788-0.0290.106724.0915-20.7803-27.899
5015.5789-4.28713.450713.5380.554610.61010.30611.11920.608-0.3589-0.16910.7307-0.0776-0.4913-0.1370.17690.05040.06490.47050.19960.26469.8121-16.613-31.1825
514.07772.35711.14065.2447-0.23133.06930.0129-0.0898-0.00730.27910.0623-0.38-0.30350.2383-0.07520.13920.0170.02550.13-0.03570.102531.479-11.6323-24.7754
520.44981.86361.88548.08818.24578.4348-0.11530.1475-0.3247-0.41020.8564-0.8358-0.33350.8129-0.74110.5995-0.16380.0380.50860.18481.132446.3716-0.6489-22.8624
5319.1345-0.3177-2.230221.15550.84898.522-0.1975-0.33411.22130.5058-0.4015-0.8911-0.82850.80670.5990.2054-0.0661-0.0560.19430.06920.22436.1542-9.6066-31.0309
548.80524.48971.681414.66778.214517.0263-0.26850.8423-0.1966-0.76690.1838-0.8050.70960.64070.08470.203-0.00390.05530.24480.0150.177833.2684-15.3654-40.1899
557.013911.718317.682919.587429.545944.5827-0.23720.1087-0.0422-0.60550.2796-0.0868-0.80960.2528-0.04240.8977-0.15290.14880.79670.11980.179531.4927-7.4725-46.3542
561.0223-0.6091-2.10316.5402-0.640133.88150.09170.1850.610.25770.29190.5921-1.1865-0.7398-0.38360.24460.03220.05610.17030.11490.581123.5971-0.4068-29.9553
573.5340.81872.61223.82535.729716.30670.02180.23840.3752-0.39080.3130.2129-0.8816-0.086-0.33480.2255-0.0503-0.00320.13760.07420.2825.8471-2.3214-35.0581
583.00790.87531.73353.9822.977519.38550.0263-0.03940.58860.0559-0.17720.4099-0.1531-0.98930.15090.18840.0003-0.0140.10530.00320.262524.0237-5.005-28.3895
5934.51233.7016.289714.62642.789626.0716-0.0251-2.0620.38451.1397-0.0255-0.8818-0.07840.45170.05050.453-0.06570.01190.3444-0.06570.173826.5052-6.7611-11.8197
605.34260.92262.99178.25975.010415.2967-0.24860.2630.1913-0.5819-0.04470.3144-0.5753-0.26540.29330.0845-0.01640.02830.09360.0430.166525.7554-12.4958-31.4867
616.0686-7.08689.14059.571-5.413935.17940.2328-0.0122-0.27180.07670.13180.29671.89390.4668-0.36470.4168-0.07830.13310.39370.04750.594826.238814.4866-54.3452
6219.455-10.5958-0.803721.53784.62410.1666-0.1112-1.551-0.09821.4071-0.1802-0.2179-0.0979-0.0540.29140.3811-0.0229-0.05230.5216-0.03970.207823.486825.3503-49.6161
635.02690.39974.82241.42351.57629.1911-0.0584-0.56060.45120.0831-0.1720.1555-0.3774-1.06240.23050.23210.04290.0130.1929-0.0240.232214.957526.329-68.4049
6415.1358-2.72514.350313.94581.363916.23940.60551.12650.7664-1.01920.2901-0.1485-0.56850.903-0.89570.3791-0.04730.05560.32190.03340.348724.834431.0071-79.6668
6512.60872.4661.992111.46420.11997.2876-0.42390.61110.1816-0.64620.312-0.2693-0.37070.23420.11190.27270.03540.04890.19410.03270.101718.15220.9116-83.2832
662.83251.39610.83172.14352.12246.9435-0.1709-0.0770.3969-0.1754-0.11150.3365-0.4175-0.38660.28250.21630.0388-0.03360.13380.00850.229514.718926.659-73.5416
6712.3356-4.0044-2.244212.98134.6694.0422-0.0453-0.74170.25580.4558-0.31360.4458-0.7002-0.27130.35890.38850.02270.03950.35590.0150.365510.546338.4685-58.9551
684.3535-5.2322-2.459213.36927.840610.3691-0.0674-0.48170.3420.3308-0.10860.105-0.1887-0.5730.1760.1579-0.0148-0.00580.2284-0.04380.21919.528126.2425-60.3799
6911.4289-3.8232-9.51366.619813.758828.8955-0.51160.7441-0.1711-0.07130.5562-0.09110.02321.016-0.04460.33450.0320.16020.35410.03870.486225.223515.6885-79.4666
701.69481.63942.495711.92747.745611.78860.186-0.101-0.2549-0.31390.0327-0.46070.22330.2696-0.21880.13850.0223-0.00460.212-0.00310.214524.971118.914-66.944
711.6547-7.5261-4.409434.498820.200711.8610.0252-0.04870.20650.24170.3062-0.80430.04110.1158-0.33140.52910.0901-0.21150.3068-0.16190.558521.293536.9755-59.2994
7221.74111.25365.004720.3495-6.182610.41820.0615-0.2265-1.72090.4605-0.1250.69530.7829-0.64820.06350.2985-0.01880.10880.2915-0.0250.260427.188855.5512-50.8121
730.6895-3.49051.475522.91923.464826.13040.0871-0.08560.0944-1.09080.1237-0.5033-1.0879-0.7483-0.21080.4472-0.049-0.01330.5821-0.07520.668929.168143.7083-55.9716
744.6184-2.69653.072814.4748-2.76445.2992-0.0673-0.46290.1640.42070.1155-0.1543-0.21830.1739-0.04820.3145-0.0371-0.05880.3232-0.04870.23133.82428.6329-54.4063
7513.2585-9.19345.70659.0105-6.42456.99740.1140.62190.1738-0.0678-0.3437-0.3767-0.11490.68340.22970.3184-0.0716-0.01440.28280.01380.34835.871233.2454-67.6734
767.47262.012-7.19397.82477.602119.4264-0.46690.1271-0.7702-0.47490.4511-0.754-0.01480.48220.01580.36040.08960.02030.43850.03530.390237.44225.1136-67.354
7711.9998-10.3345-0.43459.53590.07730.1572-0.15830.02110.65110.06830.3447-0.16280.0293-0.1871-0.18650.4382-0.0118-0.11860.30080.08350.521924.504939.3855-69.6068
788.3608-9.3635-7.392618.394313.23929.65270.0741-0.03390.60750.084-0.06890.22220.031-0.0543-0.00520.4290.0573-0.12840.29170.01190.453414.517840.7297-69.014
7910.8726-2.64182.210910.65382.50710.00640.2240.41061.0007-0.4494-0.69290.1673-0.527-0.53960.46890.220.0013-0.060.16560.00530.293624.970934.3259-63.6876
8039.3226-15.95774.413314.27962.1422.5044-0.0132-0.6936-2.0152-1.16260.5716-0.1338-0.42690.079-0.55831.69550.23380.60780.22440.12160.600232.05318.7944-62.204
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A504 - 514
2X-RAY DIFFRACTION2A515 - 526
3X-RAY DIFFRACTION3A527 - 532
4X-RAY DIFFRACTION4A533 - 551
5X-RAY DIFFRACTION5A552 - 563
6X-RAY DIFFRACTION6A564 - 575
7X-RAY DIFFRACTION7A576 - 592
8X-RAY DIFFRACTION8A593 - 596
9X-RAY DIFFRACTION9A607 - 612
10X-RAY DIFFRACTION10A613 - 622
11X-RAY DIFFRACTION11A623 - 627
12X-RAY DIFFRACTION12A628 - 638
13X-RAY DIFFRACTION13A639 - 653
14X-RAY DIFFRACTION14A654 - 663
15X-RAY DIFFRACTION15A664 - 668
16X-RAY DIFFRACTION16A669 - 680
17X-RAY DIFFRACTION17A681 - 690
18X-RAY DIFFRACTION18A691 - 700
19X-RAY DIFFRACTION19A701 - 708
20X-RAY DIFFRACTION20A709 - 713
21X-RAY DIFFRACTION21B505 - 522
22X-RAY DIFFRACTION22B523 - 534
23X-RAY DIFFRACTION23B535 - 541
24X-RAY DIFFRACTION24B542 - 546
25X-RAY DIFFRACTION25B547 - 569
26X-RAY DIFFRACTION26B570 - 579
27X-RAY DIFFRACTION27B580 - 592
28X-RAY DIFFRACTION28B593 - 606
29X-RAY DIFFRACTION29B607 - 620
30X-RAY DIFFRACTION30B621 - 627
31X-RAY DIFFRACTION31B628 - 636
32X-RAY DIFFRACTION32B637 - 644
33X-RAY DIFFRACTION33B645 - 652
34X-RAY DIFFRACTION34B653 - 657
35X-RAY DIFFRACTION35B658 - 664
36X-RAY DIFFRACTION36B665 - 680
37X-RAY DIFFRACTION37B681 - 689
38X-RAY DIFFRACTION38B690 - 698
39X-RAY DIFFRACTION39B699 - 707
40X-RAY DIFFRACTION40B708 - 713
41X-RAY DIFFRACTION41C501 - 513
42X-RAY DIFFRACTION42C514 - 529
43X-RAY DIFFRACTION43C530 - 535
44X-RAY DIFFRACTION44C536 - 540
45X-RAY DIFFRACTION45C541 - 549
46X-RAY DIFFRACTION46C550 - 561
47X-RAY DIFFRACTION47C562 - 575
48X-RAY DIFFRACTION48C576 - 586
49X-RAY DIFFRACTION49C587 - 591
50X-RAY DIFFRACTION50C592 - 612
51X-RAY DIFFRACTION51C613 - 627
52X-RAY DIFFRACTION52C628 - 637
53X-RAY DIFFRACTION53C638 - 644
54X-RAY DIFFRACTION54C645 - 653
55X-RAY DIFFRACTION55C654 - 658
56X-RAY DIFFRACTION56C659 - 668
57X-RAY DIFFRACTION57C669 - 677
58X-RAY DIFFRACTION58C678 - 693
59X-RAY DIFFRACTION59C694 - 700
60X-RAY DIFFRACTION60C701 - 713
61X-RAY DIFFRACTION61D504 - 511
62X-RAY DIFFRACTION62D512 - 521
63X-RAY DIFFRACTION63D522 - 536
64X-RAY DIFFRACTION64D537 - 542
65X-RAY DIFFRACTION65D543 - 553
66X-RAY DIFFRACTION66D554 - 573
67X-RAY DIFFRACTION67D574 - 583
68X-RAY DIFFRACTION68D584 - 592
69X-RAY DIFFRACTION69D593 - 609
70X-RAY DIFFRACTION70D610 - 616
71X-RAY DIFFRACTION71D617 - 625
72X-RAY DIFFRACTION72D626 - 631
73X-RAY DIFFRACTION73D632 - 638
74X-RAY DIFFRACTION74D639 - 655
75X-RAY DIFFRACTION75D656 - 676
76X-RAY DIFFRACTION76D677 - 684
77X-RAY DIFFRACTION77D685 - 692
78X-RAY DIFFRACTION78D693 - 700
79X-RAY DIFFRACTION79D701 - 707
80X-RAY DIFFRACTION80D708 - 713

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