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- PDB-7s5e: Crystal structure of a guanylate kinase from Stenotrophomonas mal... -

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Basic information

Entry
Database: PDB / ID: 7s5e
TitleCrystal structure of a guanylate kinase from Stenotrophomonas maltophilia K279a with heterogeneous ligand states of GMP/ADP, GMP/-, GDP/-, and GMP/ATPgS
ComponentsGuanylate kinase
KeywordsTRANSFERASE / NIAID / structural genomics / global emerging Gram-negative MDRO / guanylate kinase / Seattle Structural Genomics Center for Infectious Disease / SSGCID
Function / homology
Function and homology information


guanylate kinase / GMP kinase activity / ATP binding / cytosol
Similarity search - Function
Guanylate kinase / Guanylate kinase, conserved site / Guanylate kinase-like signature. / Guanylate kinase-like domain profile. / Guanylate kinase-like domain / Guanylate kinase/L-type calcium channel beta subunit / Guanylate kinase / Guanylate kinase homologues. / P-loop containing nucleoside triphosphate hydrolase
Similarity search - Domain/homology
GUANOSINE-5'-MONOPHOSPHATE / ADENOSINE-5'-DIPHOSPHATE / PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER / GUANOSINE-5'-DIPHOSPHATE / Guanylate kinase
Similarity search - Component
Biological speciesStenotrophomonas maltophilia (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.4 Å
AuthorsSeattle Structural Genomics Center for Infectious Disease (SSGCID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID) United States
CitationJournal: To Be Published
Title: Crystal structure of a guanylate kinase from Stenotrophomonas maltophilia K279c with heterogeneous ligand states of GMP/ADP, GMP/-, GDP/-, and GMP/ATPgS.
Authors: Edwards, T.E. / Horanyi, P.S. / Abendroth, J. / Lorimer, D.D. / Seattle Structural Genomics Center for Infectious Disease (SSGCID)
History
DepositionSep 10, 2021Deposition site: RCSB / Processing site: RCSB
Revision 1.0Sep 22, 2021Provider: repository / Type: Initial release
Revision 1.1Oct 18, 2023Group: Data collection / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id ..._struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Guanylate kinase
B: Guanylate kinase
C: Guanylate kinase
D: Guanylate kinase
E: Guanylate kinase
F: Guanylate kinase
G: Guanylate kinase
H: Guanylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)206,66620
Polymers201,7008
Non-polymers4,96712
Water6,792377
1
A: Guanylate kinase
C: Guanylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,6595
Polymers50,4252
Non-polymers1,2343
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5150 Å2
ΔGint-36 kcal/mol
Surface area18160 Å2
MethodPISA
2
B: Guanylate kinase
D: Guanylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,6755
Polymers50,4252
Non-polymers1,2503
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5080 Å2
ΔGint-31 kcal/mol
Surface area18790 Å2
MethodPISA
3
E: Guanylate kinase
G: Guanylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,6595
Polymers50,4252
Non-polymers1,2343
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5100 Å2
ΔGint-36 kcal/mol
Surface area18200 Å2
MethodPISA
4
F: Guanylate kinase
H: Guanylate kinase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)51,6755
Polymers50,4252
Non-polymers1,2503
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5090 Å2
ΔGint-29 kcal/mol
Surface area18840 Å2
MethodPISA
Unit cell
Length a, b, c (Å)97.160, 100.530, 92.250
Angle α, β, γ (deg.)90.000, 95.210, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(chain A and ((resid 12 through 13 and (name N...
21(chain B and (resid 12 through 67 or (resid 68...
31(chain C and ((resid 12 through 13 and (name N...
41(chain D and ((resid 12 through 13 and (name N...
51(chain E and ((resid 12 through 13 and (name N...
61(chain F and (resid 12 through 67 or (resid 68...
71(chain G and (resid 12 through 26 or (resid 27...
81(chain H and ((resid 12 through 13 and (name N...

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg auth comp-IDBeg label comp-IDEnd auth comp-IDEnd label comp-IDSelection detailsAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11ALAALAARGARG(chain A and ((resid 12 through 13 and (name N...AA12 - 1320 - 21
12ALAALAADPADP(chain A and ((resid 12 through 13 and (name N...AA - J12 - 30220
13ALAALAADPADP(chain A and ((resid 12 through 13 and (name N...AA - J12 - 30220
14ALAALAADPADP(chain A and ((resid 12 through 13 and (name N...AA - J12 - 30220
15ALAALAADPADP(chain A and ((resid 12 through 13 and (name N...AA - J12 - 30220
21ALAALAALAALA(chain B and (resid 12 through 67 or (resid 68...BB12 - 6720 - 75
22GLUGLULYSLYS(chain B and (resid 12 through 67 or (resid 68...BB68 - 6976 - 77
23VALVAL5GP5GP(chain B and (resid 12 through 67 or (resid 68...BB - K11 - 30119
24VALVAL5GP5GP(chain B and (resid 12 through 67 or (resid 68...BB - K11 - 30119
25VALVAL5GP5GP(chain B and (resid 12 through 67 or (resid 68...BB - K11 - 30119
26VALVAL5GP5GP(chain B and (resid 12 through 67 or (resid 68...BB - K11 - 30119
31ALAALAARGARG(chain C and ((resid 12 through 13 and (name N...CC12 - 1320 - 21
32ALAALAGDPGDP(chain C and ((resid 12 through 13 and (name N...CC - L12 - 30120
33ALAALAGDPGDP(chain C and ((resid 12 through 13 and (name N...CC - L12 - 30120
34ALAALAGDPGDP(chain C and ((resid 12 through 13 and (name N...CC - L12 - 30120
35ALAALAGDPGDP(chain C and ((resid 12 through 13 and (name N...CC - L12 - 30120
41ALAALAARGARG(chain D and ((resid 12 through 13 and (name N...DD12 - 1320 - 21
42ALAALAAGSAGS(chain D and ((resid 12 through 13 and (name N...DD - N10 - 30218
43ALAALAAGSAGS(chain D and ((resid 12 through 13 and (name N...DD - N10 - 30218
51ALAALAARGARG(chain E and ((resid 12 through 13 and (name N...EE12 - 1320 - 21
52ALAALAADPADP(chain E and ((resid 12 through 13 and (name N...EE - P12 - 30220
53ALAALAADPADP(chain E and ((resid 12 through 13 and (name N...EE - P12 - 30220
54ALAALAADPADP(chain E and ((resid 12 through 13 and (name N...EE - P12 - 30220
55ALAALAADPADP(chain E and ((resid 12 through 13 and (name N...EE - P12 - 30220
61ALAALAALAALA(chain F and (resid 12 through 67 or (resid 68...FF12 - 6720 - 75
62GLUGLULYSLYS(chain F and (resid 12 through 67 or (resid 68...FF68 - 6976 - 77
63VALVAL5GP5GP(chain F and (resid 12 through 67 or (resid 68...FF - Q11 - 30119
64VALVAL5GP5GP(chain F and (resid 12 through 67 or (resid 68...FF - Q11 - 30119
65VALVAL5GP5GP(chain F and (resid 12 through 67 or (resid 68...FF - Q11 - 30119
66VALVAL5GP5GP(chain F and (resid 12 through 67 or (resid 68...FF - Q11 - 30119
71ALAALAGLYGLY(chain G and (resid 12 through 26 or (resid 27...GG12 - 2620 - 34
72LYSLYSLYSLYS(chain G and (resid 12 through 26 or (resid 27...GG2735
73ALAALAGDPGDP(chain G and (resid 12 through 26 or (resid 27...GG - R12 - 30120
74ALAALAGDPGDP(chain G and (resid 12 through 26 or (resid 27...GG - R12 - 30120
75ALAALAGDPGDP(chain G and (resid 12 through 26 or (resid 27...GG - R12 - 30120
76ALAALAGDPGDP(chain G and (resid 12 through 26 or (resid 27...GG - R12 - 30120
81ALAALAARGARG(chain H and ((resid 12 through 13 and (name N...HH12 - 1320 - 21
82ALAALAAGSAGS(chain H and ((resid 12 through 13 and (name N...HH - T10 - 30218
83ALAALAAGSAGS(chain H and ((resid 12 through 13 and (name N...HH - T10 - 30218

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
Guanylate kinase / GMP kinase


Mass: 25212.443 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Stenotrophomonas maltophilia (strain K279a) (bacteria)
Strain: K279a / Gene: gmk, Smlt3842 / Production host: Escherichia coli (E. coli) / References: UniProt: B2FT06, guanylate kinase

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Non-polymers , 5 types, 389 molecules

#2: Chemical
ChemComp-5GP / GUANOSINE-5'-MONOPHOSPHATE


Mass: 363.221 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C10H14N5O8P / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical ChemComp-ADP / ADENOSINE-5'-DIPHOSPHATE


Mass: 427.201 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H15N5O10P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: ADP, energy-carrying molecule*YM
#4: Chemical ChemComp-GDP / GUANOSINE-5'-DIPHOSPHATE


Type: RNA linking / Mass: 443.201 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H15N5O11P2 / Feature type: SUBJECT OF INVESTIGATION / Comment: GDP, energy-carrying molecule*YM
#5: Chemical ChemComp-AGS / PHOSPHOTHIOPHOSPHORIC ACID-ADENYLATE ESTER / ATP-GAMMA-S / ADENOSINE 5'-(3-THIOTRIPHOSPHATE) / ADENOSINE 5'-(GAMMA-THIOTRIPHOSPHATE) / ADENOSINE-5'-DIPHOSPHATE MONOTHIOPHOSPHATE


Mass: 523.247 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C10H16N5O12P3S / Feature type: SUBJECT OF INVESTIGATION / Comment: ATP-gamma-S, energy-carrying molecule analogue*YM
#6: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 377 / 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: 6.2
Details: StmaA.01463.a.B1.PW38755 at 33 mg/mL with 4 mM 5GP (GMP) and 4 mM ATPgS (AGS) against MCSG1 B1 focus screen condition B4: 0.1 M MES pH 6.2, 18% PEG 4000, 0.6 M NaCl, supplemented with 20% EG ...Details: StmaA.01463.a.B1.PW38755 at 33 mg/mL with 4 mM 5GP (GMP) and 4 mM ATPgS (AGS) against MCSG1 B1 focus screen condition B4: 0.1 M MES pH 6.2, 18% PEG 4000, 0.6 M NaCl, supplemented with 20% EG as cryo with 4 mM 5GP and 4 mM AGS, unique puck ID kjd4-1, 318570b4

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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 MX300-HS / Detector: CCD / Date: Nov 5, 2020
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97872 Å / Relative weight: 1
ReflectionResolution: 2.4→45.93 Å / Num. obs: 66984 / % possible obs: 96.8 % / Redundancy: 3.852 % / Biso Wilson estimate: 41.34 Å2 / CC1/2: 0.999 / Rmerge(I) obs: 0.072 / Rrim(I) all: 0.083 / Χ2: 0.83 / Net I/σ(I): 9.62 / Num. measured all: 258053 / Scaling rejects: 4037
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
2.4-2.463.8940.6382.2319343511149670.9130.7497.2
2.46-2.533.890.5492.5218763494348230.9470.63797.6
2.53-2.63.8920.4792.8518421484847330.9510.55697.6
2.6-2.683.8880.3943.3717836469245880.9640.45697.8
2.68-2.773.8840.3243.9717317455744590.9770.37597.8
2.77-2.873.8780.2594.8716694440043050.9830.397.8
2.87-2.983.8730.1876.3316117428041610.990.21797.2
2.98-3.13.870.1447.6915304405639550.9940.16897.5
3.1-3.243.8590.1159.1314721393838150.9960.13396.9
3.24-3.393.850.08311.1613958374536250.9980.09796.8
3.39-3.583.8290.06912.9613237357734570.9980.0896.6
3.58-3.793.8210.05414.8512395337632440.9990.06396.1
3.79-4.063.8170.04417.1911245317729460.9990.05192.7
4.06-4.383.810.03619.4310572299827750.9990.04292.6
4.38-4.83.8130.03320.49582270525130.9990.03892.9
4.8-5.373.8240.03719.429178248524000.9990.04396.6
5.37-6.23.8130.03618.758209219221530.9990.04298.2
6.2-7.593.7930.03219.86964186018360.9990.03898.7
7.59-10.733.7610.02522.395404145614370.9990.02998.7
10.73-45.933.5270.02421.9727938197920.9990.02896.7

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassification
XDSdata reduction
XSCALEdata scaling
MOLREPphasing
PHENIXdev-4274refinement
PDB_EXTRACT3.27data extraction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 6wct

6wct


Resolution: 2.4→45.93 Å / SU ML: 0.31 / Cross valid method: THROUGHOUT / σ(F): 1.34 / Phase error: 44.48 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.2647 2036 3.07 %
Rwork0.2259 64334 -
obs0.227 66370 95.92 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 125.57 Å2 / Biso mean: 53.3726 Å2 / Biso min: 31.11 Å2
Refinement stepCycle: final / Resolution: 2.4→45.93 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms12088 0 316 377 12781
Biso mean--48.85 47.24 -
Num. residues----1612
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDRmsType
11A6701X-RAY DIFFRACTION5.342TORSIONAL
12B6701X-RAY DIFFRACTION5.342TORSIONAL
13C6701X-RAY DIFFRACTION5.342TORSIONAL
14D6701X-RAY DIFFRACTION5.342TORSIONAL
15E6701X-RAY DIFFRACTION5.342TORSIONAL
16F6701X-RAY DIFFRACTION5.342TORSIONAL
17G6701X-RAY DIFFRACTION5.342TORSIONAL
18H6701X-RAY DIFFRACTION5.342TORSIONAL
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 (%)
2.4-2.460.37361690.33284298446797
2.46-2.520.31361330.32434311444497
2.52-2.590.37551580.33034305446397
2.59-2.660.33281290.31744339446897
2.66-2.750.38131200.31384340446097
2.75-2.850.2981330.29324394452798
2.85-2.960.32151330.26984330446397
2.96-3.090.28021570.24794297445497
3.09-3.260.29491190.25824333445296
3.26-3.460.32081340.23484326446097
3.46-3.730.28011410.21084305444697
3.73-4.10.22481330.19084161429493
4.1-4.70.19631310.16454144427592
4.7-5.910.19921340.18244362449696
5.92-45.930.17971120.17194089420189
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)
17.1416-0.38723.80843.22411.84474.2392-0.2312-0.49440.51480.1233-0.0916-0.0153-0.2772-0.19830.44170.43120.01280.12020.35250.03660.470110.38384.82080.2456
21.70110.6065-1.0153.3030.99053.3750.2198-0.3572-0.08540.3882-0.05750.1041-0.4110.0361-0.04090.56670.00460.12680.2420.0220.5242-2.13937.258310.1759
32.2425-0.253-0.90510.45950.92442.3924-0.09280.1918-0.1093-0.1255-0.18060.20360.1864-0.29450.27120.55090.00860.12220.2735-0.0530.55530.79342.1482-0.4612
46.5268-0.0786-3.88871.5173-2.11055.40170.2742-0.92980.88881.19270.4522-0.2796-0.91061.09540.40170.54650.0119-0.05840.64620.07540.422316.0079-4.849118.13
51.8033-0.695-1.10391.81960.02246.12010.13370.1328-0.0587-0.0159-0.04160.198-0.6673-0.1748-0.13110.291-0.0515-0.03730.30960.00420.427911.6339-0.6662-5.0125
62.284-0.2636-0.09832.94580.47767.59310.25020.7646-0.0492-0.0212-0.39360.48370.3497-1.37760.21390.5511-0.08430.05430.9466-0.03970.287242.8542-20.0304-0.0641
78.26580.5233-4.25737.0403-2.10159.2113-0.14480.6926-0.4994-1.06410.18521.08560.5909-1.6513-0.3360.5488-0.064-0.05060.91310.11360.448343.7692-14.79-10.5865
87.35580.7875-1.57443.8002-2.34326.164-0.14650.789-0.05860.08020.4640.2306-0.2746-0.9616-0.26460.56710.15380.04580.73060.03340.290448.9032-8.2231-12.1671
93.6361-0.3628-1.06663.34-1.75864.99420.14470.8831-0.4306-0.1377-0.25170.3024-0.3711-1.03860.01110.4787-0.17070.04460.5433-0.03760.219251.6074-17.9248-0.3488
105.1489-0.7901-2.43221.8510.56771.809-0.08070.7891-0.14690.0314-0.0737-0.01830.0594-0.70520.19690.4824-0.0606-0.0470.56050.06140.211145.995-18.84697.3148
113.177-1.08030.13373.65382.05431.74110.20170.22610.1875-0.2917-0.3364-0.2473-0.04670.5042-0.08390.5034-0.09410.18460.686-0.01520.441125.388-2.0075-22.3643
124.79991.4322-0.90215.6991.58585.68950.4122-0.64740.17830.12940.32090.0134-0.72170.5597-0.60150.25270.034-0.00070.31440.10490.449229.8321-12.5421-35.0305
136.4741-0.22251.66453.9423.39185.0243-0.0505-0.6214-0.21430.68590.110.50090.95530.2863-0.18040.67380.11560.25910.35890.04480.463726.3692-16.4062-28.25
142.0893-0.8263-2.26552.52463.48976.6028-0.0577-0.4665-0.030.185-0.33080.44960.027-0.06020.20360.4198-0.05940.10110.5832-0.06370.594718.687-7.8771-25.5992
152.6539-0.77250.23341.03270.83293.4741-0.04850.58140.0123-0.46350.0397-0.0911-0.44130.30170.1750.64430.00870.13230.33380.01970.476517.9366-0.8278-19.4698
161.1876-0.2912-0.37792.4409-0.60311.7303-0.1980.22470.0087-0.1647-0.0230.24270.2092-0.24230.04480.5045-0.12210.09470.54910.02090.546637.9165-24.975925.5558
173.0940.2648-0.66613.96270.9125.4257-0.60360.1151-0.43360.0756-0.36970.16721.052-0.4024-0.29860.18630.1246-0.1120.10460.11370.18141.4659-25.634643.1791
183.48670.94341.32571.7251-0.42933.7328-0.72780.30290.0148-0.5320.4565-0.14590.77620.71910.35450.3655-0.06220.18790.48060.11960.384148.5034-25.842837.6586
191.2519-0.6907-0.46141.45560.29783.8353-0.14-0.04450.10810.08190.0288-0.0992-0.1262-0.16610.2270.4826-0.08440.02760.40190.00410.3534.9651-17.686630.2232
200.14710.6741-0.51293.0577-1.81894.2227-0.4651-0.2307-0.6959-0.6326-0.3271-0.93170.3380.44080.75750.7086-0.03310.08650.38790.04250.449828.9061-11.172135.1062
215.6473-0.1009-2.47761.0847-0.32141.435-0.05690.7624-0.1097-0.1030.06530.005-0.093-0.2827-0.05810.5299-0.03370.04730.36720.00580.237245.8991-23.811414.3103
223.4325-0.2788-0.80984.7110.30051.6239-0.0942-0.160.3212-0.32920.4302-0.3193-0.34220.0484-0.26620.5292-0.11470.11990.3262-0.14570.238354.77044.824846.1796
234.18030.3769-1.73425.28370.78472.31970.3512-0.32150.45570.5406-0.1371-0.1961-0.49970.4038-0.29350.6027-0.00310.06910.4267-0.06330.307847.50979.861656.8102
244.9546-0.3397-2.44141.4461.08431.77510.01230.16970.52970.0514-0.11170.3286-0.1145-0.2051-0.1160.44460.01850.09320.3410.01170.551436.9665.608651.9542
252.5481-0.4728-1.42623.12120.65521.01790.18510.25230.2930.23580.09750.3185-0.6360.1847-0.18470.36250.0076-0.0560.38690.04010.244347.7741-0.73144.4983
261.3742-0.52950.80590.22010.237.7761-0.0286-0.53340.0391-0.1917-0.0636-0.1629-1.29680.43550.08910.69850.01880.04530.45390.01920.312355.2434-7.669260.4823
272.1841-0.0738-1.4511.29540.8295.4907-0.06350.33450.1914-0.4355-0.0779-0.0224-0.3844-0.61980.0890.66110.12890.09250.3216-0.05960.377758.1223.601333.1831
286.7049-1.13840.89733.0187-2.47562.00830.12051.4301-0.74740.0913-0.0890.00420.3239-1.53570.15240.4291-0.13650.07610.9123-0.08390.381187.2415-20.044145.8641
298.86812.2608-2.74618.2649-2.9297.44370.00161.0693-0.1676-0.36210.43650.3902-0.095-1.3203-0.46020.58230.08310.00570.75240.04420.344792.8113-10.77832.6401
303.213-0.309-0.5772.8183-2.25884.78710.13290.41460.12960.0937-0.00830.013-0.6154-0.687-0.06960.44050.07180.05870.6460.03190.326694.2084-14.646844.0297
316.3688-2.6811-4.10572.5792.56265.1520.13210.5978-0.0381-0.2177-0.1091-0.0783-0.1316-0.4715-0.0340.3176-0.03370.0080.44570.06350.358590.3884-18.849453.2522
325.1594-2.10731.48092.9261.91174.16020.10010.15820.48190.20310.0585-0.2533-0.99070.2609-0.0240.6177-0.09710.18180.4841-0.05410.473869.9321-1.415623.3403
336.0653-0.5895-1.57494.7423-0.89860.64350.3706-1.1638-0.38130.9482-0.0826-0.2450.28280.02670.02890.4908-0.13210.00120.68910.03140.361574.5593-9.200122.3703
345.97341.04110.08091.6304-0.56841.9031-0.00070.32920.11410.3319-0.26120.24410.5103-0.21050.31530.5282-0.00470.15890.3289-0.0750.383274.1271-13.42167.8764
358.196-1.10310.436.10190.28980.8563-0.2342-0.8396-0.4470.82030.67130.5170.77130.9037-0.13430.53140.052-0.0350.4294-0.03620.353770.5886-16.441517.4121
363.14380.7598-1.11494.41082.94815.16470.4491-0.86430.5363-0.0524-0.66570.4577-0.1236-0.31420.4610.4932-0.04810.18470.5701-0.11590.372364.0527-10.271819.375
372.3859-0.3728-0.21473.36012.25723.7630.03860.6675-0.0622-0.0927-0.26230.13250.2441-0.46130.21360.7262-0.0117-0.00770.49810.03870.120861.1677-3.177322.241
380.9621-0.95961.57371.7808-0.64633.6205-0.81911.1154-0.1968-0.1753-0.6646-0.9168-0.9218-0.13411.21841.7132-0.31690.14221.11570.16660.670865.929313.72349.5892
393.3078-1.38261.34352.56011.43564.5186-0.32831.61960.2084-0.6112-0.3158-0.5366-1.1616-0.32920.53820.92650.15770.02930.86390.11480.469160.49743.55647.5351
405.1656-1.48360.10172.680.11017.83860.40950.38530.82510.1245-0.2582-0.2496-0.80280.1293-0.15610.4747-0.04170.0340.4501-0.01710.327964.91083.172428.3927
412.9767-0.1073-0.42713.3627-1.13694.71260.101-0.2894-0.0615-0.39470.2646-0.25230.59470.5946-0.24820.3371-0.0332-0.06270.5177-0.05960.296759.159-15.250246.3235
421.5538-0.99710.25381.7139-0.41782.6389-0.107-0.1220.0047-0.26530.0711-0.18070.1743-0.09540.19390.3895-0.1029-0.02590.32960.07220.29482.3148-25.03971.5272
431.57410.22450.59292.1887-0.13681.3821-0.00450.0690.00210.32740.28080.1138-0.21040.1004-0.14910.6378-0.01960.18910.27970.0230.567985.8776-25.655389.1176
441.77090.40141.07510.8864-0.98953.0172-0.28350.26180.57450.2361-0.0399-0.02510.47840.54720.27250.5359-0.02760.1240.3399-0.06940.508492.8643-25.827983.49
450.9876-0.06770.58780.32490.40443.9127-0.25620.30020.37780.30990.0496-0.0718-0.39110.09350.09670.54180.00590.1350.34890.0610.489286.9133-17.558175.3621
460.17360.46490.08251.4562-0.97454.53570.1871-0.060.49550.4892-0.35810.22550.0176-0.48370.08920.61740.05410.0860.5351-0.0230.416868.6384-14.201779.6489
477.6121-2.1494-3.53022.44250.7343.106-0.06810.2473-0.4374-0.1553-0.1333-0.06190.5287-0.5370.12630.3643-0.07960.05040.4283-0.01720.366490.284-23.816760.2407
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 12 through 37 )A12 - 37
2X-RAY DIFFRACTION2chain 'A' and (resid 38 through 87 )A38 - 87
3X-RAY DIFFRACTION3chain 'A' and (resid 88 through 135 )A88 - 135
4X-RAY DIFFRACTION4chain 'A' and (resid 136 through 150 )A136 - 150
5X-RAY DIFFRACTION5chain 'A' and (resid 151 through 214 )A151 - 214
6X-RAY DIFFRACTION6chain 'B' and (resid 11 through 37 )B11 - 37
7X-RAY DIFFRACTION7chain 'B' and (resid 38 through 53 )B38 - 53
8X-RAY DIFFRACTION8chain 'B' and (resid 54 through 102 )B54 - 102
9X-RAY DIFFRACTION9chain 'B' and (resid 103 through 150 )B103 - 150
10X-RAY DIFFRACTION10chain 'B' and (resid 151 through 214 )B151 - 214
11X-RAY DIFFRACTION11chain 'C' and (resid 12 through 37 )C12 - 37
12X-RAY DIFFRACTION12chain 'C' and (resid 38 through 87 )C38 - 87
13X-RAY DIFFRACTION13chain 'C' and (resid 88 through 102 )C88 - 102
14X-RAY DIFFRACTION14chain 'C' and (resid 103 through 133 )C103 - 133
15X-RAY DIFFRACTION15chain 'C' and (resid 134 through 216 )C134 - 216
16X-RAY DIFFRACTION16chain 'D' and (resid 10 through 37 )D10 - 37
17X-RAY DIFFRACTION17chain 'D' and (resid 38 through 87 )D38 - 87
18X-RAY DIFFRACTION18chain 'D' and (resid 88 through 102 )D88 - 102
19X-RAY DIFFRACTION19chain 'D' and (resid 103 through 150 )D103 - 150
20X-RAY DIFFRACTION20chain 'D' and (resid 151 through 170 )D151 - 170
21X-RAY DIFFRACTION21chain 'D' and (resid 171 through 216 )D171 - 216
22X-RAY DIFFRACTION22chain 'E' and (resid 12 through 37 )E12 - 37
23X-RAY DIFFRACTION23chain 'E' and (resid 38 through 66 )E38 - 66
24X-RAY DIFFRACTION24chain 'E' and (resid 67 through 102 )E67 - 102
25X-RAY DIFFRACTION25chain 'E' and (resid 103 through 135 )E103 - 135
26X-RAY DIFFRACTION26chain 'E' and (resid 136 through 170 )E136 - 170
27X-RAY DIFFRACTION27chain 'E' and (resid 171 through 214 )E171 - 214
28X-RAY DIFFRACTION28chain 'F' and (resid 11 through 37 )F11 - 37
29X-RAY DIFFRACTION29chain 'F' and (resid 38 through 87 )F38 - 87
30X-RAY DIFFRACTION30chain 'F' and (resid 88 through 150 )F88 - 150
31X-RAY DIFFRACTION31chain 'F' and (resid 151 through 214 )F151 - 214
32X-RAY DIFFRACTION32chain 'G' and (resid 12 through 37 )G12 - 37
33X-RAY DIFFRACTION33chain 'G' and (resid 38 through 48 )G38 - 48
34X-RAY DIFFRACTION34chain 'G' and (resid 49 through 87 )G49 - 87
35X-RAY DIFFRACTION35chain 'G' and (resid 88 through 102 )G88 - 102
36X-RAY DIFFRACTION36chain 'G' and (resid 103 through 122 )G103 - 122
37X-RAY DIFFRACTION37chain 'G' and (resid 123 through 133 )G123 - 133
38X-RAY DIFFRACTION38chain 'G' and (resid 134 through 150 )G134 - 150
39X-RAY DIFFRACTION39chain 'G' and (resid 151 through 170 )G151 - 170
40X-RAY DIFFRACTION40chain 'G' and (resid 171 through 196 )G171 - 196
41X-RAY DIFFRACTION41chain 'G' and (resid 197 through 216 )G197 - 216
42X-RAY DIFFRACTION42chain 'H' and (resid 10 through 37 )H10 - 37
43X-RAY DIFFRACTION43chain 'H' and (resid 38 through 87 )H38 - 87
44X-RAY DIFFRACTION44chain 'H' and (resid 88 through 102 )H88 - 102
45X-RAY DIFFRACTION45chain 'H' and (resid 103 through 135 )H103 - 135
46X-RAY DIFFRACTION46chain 'H' and (resid 136 through 170 )H136 - 170
47X-RAY DIFFRACTION47chain 'H' and (resid 171 through 216 )H171 - 216

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