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- PDB-6orr: Co-crystal structure of human NicotinamideN-Methyltransferase (NN... -

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Basic information

Entry
Database: PDB / ID: 6orr
TitleCo-crystal structure of human NicotinamideN-Methyltransferase (NNMT) in complex with High-Affinity Alkynyl Bisubstrate Inhibitor NS1
ComponentsNNMT protein
KeywordsTRANSFERASE/TRANSFERASE INHIBITOR / methyltransferase nicotinamide / alkynyl bisubstrate inhibitor / alkyne linker methyltransferase inhibitor / high-affinity alkynyl nucleoside / SAM slow-binding inhibition / tight-binding inhibition / TRANSFERASE / TRANSFERASE-TRANSFERASE INHIBITOR complex
Function / homology
Function and homology information


pyridine N-methyltransferase activity / nicotinamide N-methyltransferase / nicotinamide metabolic process / nicotinamide N-methyltransferase activity / Metabolism of ingested SeMet, Sec, MeSec into H2Se / positive regulation of protein deacetylation / NAD biosynthesis via nicotinamide riboside salvage pathway / Methylation / Nicotinamide salvaging / S-adenosylmethionine-dependent methyltransferase activity ...pyridine N-methyltransferase activity / nicotinamide N-methyltransferase / nicotinamide metabolic process / nicotinamide N-methyltransferase activity / Metabolism of ingested SeMet, Sec, MeSec into H2Se / positive regulation of protein deacetylation / NAD biosynthesis via nicotinamide riboside salvage pathway / Methylation / Nicotinamide salvaging / S-adenosylmethionine-dependent methyltransferase activity / animal organ regeneration / positive regulation of gluconeogenesis / response to organonitrogen compound / methylation / response to xenobiotic stimulus / cytosol
Similarity search - Function
Methyltransferase, NNMT/PNMT/TEMT / Methyltransferase NNMT/PNMT/TEMT, conserved site / NNMT/PNMT/TEMT family / NNMT/PNMT/TEMT family of methyltransferases signature. / SAM-dependent methyltransferase NNMT/PNMT/TEMT-type profile. / Vaccinia Virus protein VP39 / S-adenosyl-L-methionine-dependent methyltransferase superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Chem-N37 / Nicotinamide N-methyltransferase / NNMT protein
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.25 Å
AuthorsMay, E.J. / Policarpo, R.L. / Gaudet, R.
Funding support United States, 4items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS)P41 GM103403 United States
National Institutes of Health/National Center for Research Resources (NIH/NCRR)S10 RR029205 United States
National Science Foundation (NSF, United States)DGE1144152. United States
Department of Energy (DOE, United States)DE-AC02-06CH11357 United States
Citation
Journal: J.Med.Chem. / Year: 2019
Title: High-Affinity Alkynyl Bisubstrate Inhibitors of NicotinamideN-Methyltransferase (NNMT).
Authors: Policarpo, R.L. / Decultot, L. / May, E. / Kuzmic, P. / Carlson, S. / Huang, D. / Chu, V. / Wright, B.A. / Dhakshinamoorthy, S. / Kannt, A. / Rani, S. / Dittakavi, S. / Panarese, J.D. / Gaudet, R. / Shair, M.D.
#1: Journal: ChemRxiv / Year: 2019
Title: High-Affinity Alkynyl Bisubstrate Inhibitors of NicotinamideN-Methyltransferase (NNMT)
Authors: Policarpo, R.L. / Decultot, L. / May, E.J. / Kuzmic, P. / Carlson, S. / Huang, D. / Chu, V. / Wright, B. / Dhakshinamoorthy, S. / Kannt, A. / Rani, S. / Dittakavi, S. / Panarese, J.D. / Gaudet, R. / Shair, M.D.
History
DepositionApr 30, 2019Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 23, 2019Provider: repository / Type: Initial release
Revision 1.1Nov 27, 2019Group: Author supporting evidence / Database references / Category: citation / pdbx_audit_support
Item: _citation.journal_volume / _citation.page_first ..._citation.journal_volume / _citation.page_first / _citation.page_last / _citation.title / _pdbx_audit_support.funding_organization
Revision 1.2Oct 11, 2023Group: Data collection / Database references / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / citation / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim
Item: _citation.country / _citation.journal_id_ISSN ..._citation.country / _citation.journal_id_ISSN / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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: NNMT protein
B: NNMT protein
C: NNMT protein
D: NNMT protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)128,36313
Polymers125,8644
Non-polymers2,4999
Water3,225179
1
A: NNMT protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,3446
Polymers31,4661
Non-polymers8785
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: NNMT protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)31,9762
Polymers31,4661
Non-polymers5101
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: NNMT protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)32,0683
Polymers31,4661
Non-polymers6022
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: NNMT protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)31,9762
Polymers31,4661
Non-polymers5101
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
A: NNMT protein
D: NNMT protein
hetero molecules

B: NNMT protein
C: NNMT protein
hetero molecules


Theoretical massNumber of molelcules
Total (without water)128,36313
Polymers125,8644
Non-polymers2,4999
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
crystal symmetry operation1_465x-1,y+1,z1
Buried area6230 Å2
ΔGint-33 kcal/mol
Surface area39020 Å2
MethodPISA
Unit cell
Length a, b, c (Å)46.074, 62.203, 108.202
Angle α, β, γ (deg.)82.519, 81.844, 68.353
Int Tables number1
Space group name H-MP1
Space group name HallP1
Symmetry operation#1: x,y,z
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...
21(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...
31(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...

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
11PHEPHEPHEPHE(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA524
12ASPASPASPASP(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA1938
13TYRTYRTYRTYR(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA2443
14SERSERSERSER(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA3251
15SERSERSERSER(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA3554
16GLYGLYGLYGLY(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA5675
17GLUGLUGLUGLU(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA8099
18ASNASNASNASN(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA90109
19GLUGLUGLUGLU(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA95114
110VALVALVALVAL(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA122141
111ALAALAALAALA(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA134153
112ASPASPASPASP(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA142161
113ARGARGARGARG(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA178197
114GLNGLNGLNGLN(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA209228
115GLUGLUGLUGLU(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA219238
116LYSLYSLYSLYS(CHAIN A AND (RESID 5 THROUGH 17 OR RESID 19...AA259278
21PHEPHEPHEPHE(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB524
22ASPASPASPASP(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB1938
23TYRTYRTYRTYR(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB2443
24SERSERSERSER(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB3251
25SERSERSERSER(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB3554
26GLYGLYGLYGLY(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB5675
27GLUGLUGLUGLU(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB8099
28ASNASNASNASN(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB90109
29GLUGLUGLUGLU(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB95114
210VALVALVALVAL(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB122141
211ALAALAALAALA(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB134153
212ASPASPASPASP(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB142161
213ARGARGARGARG(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB178197
214GLNGLNGLNGLN(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB209228
215GLUGLUGLUGLU(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB219238
216LYSLYSLYSLYS(CHAIN B AND (RESID 5 THROUGH 17 OR RESID 19...BB259278
31PHEPHEPHEPHE(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD524
32ASPASPASPASP(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD1938
33TYRTYRTYRTYR(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD2443
34SERSERSERSER(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD3251
35SERSERSERSER(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD3554
36GLYGLYGLYGLY(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD5675
37GLUGLUGLUGLU(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD8099
38ASNASNASNASN(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD90109
39GLUGLUGLUGLU(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD95114
310VALVALVALVAL(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD122141
311ALAALAALAALA(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD134153
312ASPASPASPASP(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD142161
313ARGARGARGARG(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD178197
314GLNGLNGLNGLN(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD209228
315GLUGLUGLUGLU(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD219238
316LYSLYSLYSLYS(CHAIN D AND (RESID 5 THROUGH 17 OR RESID 19...DD259278

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Components

#1: Protein
NNMT protein / / Nicotinamide N-methyltransferase / isoform CRA_a


Mass: 31466.033 Da / Num. of mol.: 4 / Mutation: K100A, E101A, E103A
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: NNMT, hCG_39357 / Plasmid: pET28a-LIC / Details (production host): N-terminal hexaHis tag / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q6FH49, UniProt: P40261*PLUS
#2: Chemical
ChemComp-N37 / 9-{9-amino-6-[(3-carbamoylphenyl)ethynyl]-5,6,7,8,9-pentadeoxy-D-glycero-alpha-L-talo-decofuranuronosyl}-9H-purin-6-amine


Mass: 509.514 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C24H27N7O6 / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C3H8O3
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 179 / 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: 2.43 Å3/Da / Density % sol: 49.44 %
Crystal growTemperature: 293 K / Method: vapor diffusion / pH: 6.8 / Details: 100 mM HEPES pH 6.8, 2 M ammonium sulfate

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 24-ID-C / Wavelength: 0.9791 Å
DetectorType: DECTRIS PILATUS 6M-F / Detector: PIXEL / Date: Nov 10, 2018
RadiationMonochromator: Cryo-Cooled double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9791 Å / Relative weight: 1
ReflectionResolution: 2.25→42.6 Å / Num. obs: 46037 / % possible obs: 87.23 % / Redundancy: 1.8 % / Biso Wilson estimate: 28.86 Å2 / CC1/2: 0.919 / Rmerge(I) obs: 0.1752 / Rpim(I) all: 0.1752 / Rrim(I) all: 0.2478 / Net I/σ(I): 3.15
Reflection shellResolution: 2.25→2.33 Å / Redundancy: 1.8 % / Rmerge(I) obs: 1.151 / Mean I/σ(I) obs: 1.34 / Num. unique obs: 4664 / CC1/2: 0.182 / Rpim(I) all: 1.151 / Rrim(I) all: 1.628 / % possible all: 86.28

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Processing

Software
NameVersionClassification
PHENIX1.14_3260refinement
Aimlessdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3ROD

3rod


Resolution: 2.25→42.6 Å / SU ML: 0.3213 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 28.5379
RfactorNum. reflection% reflectionSelection details
Rfree0.2631 2294 5.02 %Random selection
Rwork0.2221 ---
obs0.2241 45706 87.22 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 36.33 Å2
Refinement stepCycle: LAST / Resolution: 2.25→42.6 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms8212 0 178 179 8569
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00198614
X-RAY DIFFRACTIONf_angle_d0.49211686
X-RAY DIFFRACTIONf_chiral_restr0.04041312
X-RAY DIFFRACTIONf_plane_restr0.00381472
X-RAY DIFFRACTIONf_dihedral_angle_d10.57025137
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.25-2.30.34441410.31832763X-RAY DIFFRACTION86.38
2.3-2.350.30961470.28262560X-RAY DIFFRACTION85.05
2.35-2.410.30231340.26462683X-RAY DIFFRACTION84.87
2.41-2.470.32921340.26462457X-RAY DIFFRACTION79.11
2.47-2.550.29511200.26942516X-RAY DIFFRACTION81.71
2.55-2.630.31311570.26062883X-RAY DIFFRACTION92.04
2.63-2.720.3121530.25742874X-RAY DIFFRACTION91.59
2.72-2.830.29921400.24542801X-RAY DIFFRACTION90.52
2.83-2.960.29981490.24482754X-RAY DIFFRACTION89.24
2.96-3.120.2611490.23662722X-RAY DIFFRACTION86.61
3.12-3.310.28411220.2352475X-RAY DIFFRACTION79.88
3.31-3.570.22841440.20992913X-RAY DIFFRACTION93.51
3.57-3.930.22121590.18632846X-RAY DIFFRACTION91.95
3.93-4.50.23471420.17292772X-RAY DIFFRACTION88.54
4.5-5.660.23661580.18962674X-RAY DIFFRACTION86.32
5.66-490.23961450.21232719X-RAY DIFFRACTION88.12
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)
13.047957716920.64755261717-1.403460150773.47713066762-1.791314586791.22224858831-0.5014533299690.729761186887-0.620812469405-0.713196600540.544852612726-0.09650464884720.898390725571-0.140575599458-0.07780753961660.5043327828680.09016731157510.1156457639030.210553817313-0.0989001426310.2492803826063.88088797022-3.48838887624-19.9850014572
25.665385583145.747164857045.366338824095.822255751545.54603075697.131771013770.9203817989980.316672609197-1.091882428850.4100243406020.0954279676881-1.257359031781.291243429911.14434993553-0.009693746791380.3406751638490.1530569633590.04412486576380.382762179707-0.03119259075660.30711201107113.2053954313-8.32741428398-1.10280276953
32.232812725850.2061588059860.4732295675452.23873828304-0.1391180398292.949449762720.14578527697-0.173986971115-0.2388500391260.334126150147-0.0726894815176-0.1093725548190.2437635942050.00738365431014-0.02990051698310.2625811610820.03078877634740.05305737015710.1677602702450.02406935921010.195527378288-1.30835291131-7.175858020825.85055634118
42.246315104120.996681421102-0.5604958446672.06419391750.1510070778142.083182432930.07104715000080.1214535563950.16649954094-0.07069518052390.01510751545060.106719745053-0.107244639715-0.067880689577-0.1123851452770.1871437266140.07009330846830.06772067790590.1581719111240.052413570450.19846759408-3.720484863833.87823325233-5.63095904214
55.92738323343-1.02386112240.7346906587762.6790819668-0.6660535411282.705363344610.4021908247280.1293548566040.179848862802-0.283211037536-0.0916947810704-0.018415678012-0.502702639888-0.0337949005468-0.07276176867630.2964595279280.04415740731140.07948687442730.1356270657940.03358050599460.2219899648671.5379893745611.0319772396-0.263836782856
61.80901415601-1.066484482711.766655557031.31550139350.7448357040416.976038609070.191160869503-0.4596230109140.1058132528551.15259046991-0.3099228712670.737976253683-0.473217984622-0.06691326238390.08000186364410.547630203998-0.0158012995970.2054106783020.327993520246-0.1000789383510.38530246155425.2899116113-27.078156164628.1143442989
76.50986850267-1.38038656417-0.3121783600453.108579738390.1532730644772.286749758580.1533933185850.4404616563650.390678950796-0.344554761306-0.08529140339650.2451747593620.210441039299-0.139061671967-0.1092368306070.490780783569-0.04088351761540.0312257553650.242423520070.0344228371420.27837189280626.0937572339-43.696242285220.0200975381
83.444694936951.640800510780.3658870790871.14124601812-0.7784336036982.340479856670.328896293635-0.0197473925397-0.5217004425480.2793955931130.030516986484-0.2993404274760.453633428969-0.0740209852324-0.1979844492350.5155023691140.0476152861558-0.1309763086880.2600987456110.05682175172880.30952967847339.0914232896-41.562628145322.5451961958
92.381177728612.12872572126-0.4374183522052.8434416030.6890298803952.520773074950.248597371096-0.351983085026-0.5557613024490.767979291753-0.407896370342-0.4810957120160.1498718686270.4225253678710.1493876853440.5716646261090.00978155685905-0.0616329333510.2936344701180.05920790192420.2033207219438.9827036547-39.457676402926.4343514045
102.6918630208-0.285135028765-0.1570353997620.831083453384-0.7346713492151.89144262788-0.0927464335151-0.945000854960.1464836695430.725071008062-0.3125140086510.1886991591490.0667147253108-0.1972006736770.1276845039270.847832776998-0.05768404897140.01369325801110.3529161948780.0940529924960.013791045763235.388858605-38.856189206331.9383419834
113.857809198770.5547444009120.6758294434312.642728938620.1738596525292.65366645318-0.0889266435156-0.144270577155-0.0865668475565-0.0027598653193-0.0503623016781-0.31685140554-0.1410054642390.09285505869720.1831086346850.3131054269850.02003846351360.03066535410670.1398674934860.02271625706990.14392193080540.9536514083-31.759044361315.2045160106
123.635438531150.562562948253-0.18944990042.94183992477-0.09749668877631.77625214978-0.08851926735260.363130585267-0.0118432603034-0.172720135568-0.1342594010410.447470920878-0.507888653172-0.2337996092890.09390116807190.306060633250.0775858437317-0.003965158004090.138263610060.04050922845410.16351131653529.3379190927-30.569918833311.2905588548
134.687156652071.567102644530.4913586839312.39424022069-0.274463055982.118219308870.517449217227-0.08866984984470.0121146026999-0.159151919414-0.3174361718750.266968120396-0.112229481337-0.176225268324-0.1660623212960.310112931410.04580454249790.0198711130810.185353240906-0.05830041604260.12829880727227.0439030169-34.662646381613.2558152459
143.05240276919-2.198828601510.8962942565135.98175033783-3.554254386796.12870681396-0.308963571107-0.6820034101360.2978747937870.488865225560.239882673442-0.0263294394723-0.844208192741-0.3701023725160.03187705884650.3851550611190.03166755799620.003159229673880.278204018141-0.06604935235460.17623420576427.1200868225-20.3100207273-3.92433998826
157.94860009076-1.26550342507-0.5074158814247.048085001972.133214928116.375771699351.042279613620.1876105381120.3735388235810.243006699977-0.190258626584-1.07051083129-0.8360826760360.831939713151-0.04728132952110.294162862731-0.042945203473-0.06598229294160.2692940728010.1702393928390.28527119162335.1605353689-15.3106188793-22.7276928636
164.354602104750.7797139179141.521576158233.247261129182.058792762963.446494690610.42587571097-0.119600766864-0.702219301996-0.3746570975320.485588404213-0.518641473510.2830711643690.6858792121690.0004062908224180.2388101123420.2237906373770.04161671002830.1913346830950.07259339677380.15118951592730.2117729185-25.4804478306-32.138992377
171.997778783520.738179480479-0.7433887520132.769389311090.10968809476.107349553950.08252288834680.392834917826-0.155168648117-0.2276747986450.124496703214-0.1393058906640.18920896653-0.416939375651-0.2097017896110.2176067011310.1043096443830.0007155344900940.2082059348770.01860098398090.22579157761917.4377967248-19.6348262338-30.1048731813
181.71661951758-0.213480155070.05802347394842.04241132126-0.1306806542482.113384228870.1517206876160.1448077571780.393012506706-0.202827868544-0.116474706184-0.0746534295664-0.553054019411-0.0958046486017-0.0688523284440.3105799716090.1247722020360.01771657141910.1953169098160.03753538564040.2241949685821.5246232027-12.5034467946-28.8011038407
193.04426587265-0.247853626040.282164510782.156303574520.3855287511031.797412246710.166845000829-0.147768756469-0.1414155850650.184147255193-0.1541496318710.03398654575940.189105608774-0.102589442598-0.04519417132850.2262568209310.0337992878522-0.006343202873490.1084518047740.05002075261190.16068940678819.2710567567-27.7500739129-18.1531454051
201.90190550034-0.396205120159-0.4010999800081.5784042379-0.5187696179352.777092613360.395979153463-0.00407351066725-0.07325493643320.1156428359360.158778874220.04100426510791.10244146573-0.372109848575-0.1466244456980.4231196101120.0402050571318-0.2112512651940.07778207509490.178841104130.40422969142120.3466944575-38.3488928384-25.0157707233
215.3174647265-0.5055571676223.052593463463.60844142581.098625380725.322449957360.186159826409-0.602793379568-0.01165620358360.306956350905-0.0869523066809-0.2408876663940.4165697551660.0110367160529-0.1381335585630.2569399602660.0452918930960.05009575220940.142771043740.02145332206280.23030975767227.3232055406-31.5240451048-22.7411829689
225.296210015550.520814907526-2.209194312821.961507744381.123857089936.400691836610.3115724653970.825791241959-0.028308133246-0.855072416296-0.3688172462880.2727964972420.171007235354-0.01882349760790.08133223107480.5544871391580.0708640671379-0.1082541049050.323258901271-0.05334004718470.2490158815681.257038811923.31793376428-51.325599309
232.01633076217-0.5902215719720.1728954763431.91254489868-0.08694844776972.630778123920.09177590603720.3624444172240.237419234408-0.442384795387-0.136504682441-0.111098974997-0.2004591332520.1801739740420.1048023050080.4733663194310.1138092293440.0624397676610.2630688309440.06180910162380.21976181994913.016206507213.8909484922-48.4115353554
246.593238013591.100793591111.962788145373.584222772991.290654359943.03306290467-0.00842630159247-0.2434415987670.033630763079-0.0572715543079-0.08957937409340.2347391610140.157404658964-0.1672061458270.1319585545720.2529702322810.07159666389730.04484410918640.1648595225260.03057318920.1165632691155.118015740418.12455615222-35.74602209
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'A' and (resid -10 through 16 )
2X-RAY DIFFRACTION2chain 'A' and (resid 17 through 32 )
3X-RAY DIFFRACTION3chain 'A' and (resid 33 through 150 )
4X-RAY DIFFRACTION4chain 'A' and (resid 151 through 217 )
5X-RAY DIFFRACTION5chain 'A' and (resid 218 through 260 )
6X-RAY DIFFRACTION6chain 'B' and (resid 5 through 32 )
7X-RAY DIFFRACTION7chain 'B' and (resid 33 through 49 )
8X-RAY DIFFRACTION8chain 'B' and (resid 50 through 68 )
9X-RAY DIFFRACTION9chain 'B' and (resid 69 through 87 )
10X-RAY DIFFRACTION10chain 'B' and (resid 88 through 150 )
11X-RAY DIFFRACTION11chain 'B' and (resid 151 through 198 )
12X-RAY DIFFRACTION12chain 'B' and (resid 199 through 238 )
13X-RAY DIFFRACTION13chain 'B' and (resid 239 through 261 )
14X-RAY DIFFRACTION14chain 'C' and (resid -10 through 16 )
15X-RAY DIFFRACTION15chain 'C' and (resid 17 through 32 )
16X-RAY DIFFRACTION16chain 'C' and (resid 33 through 49 )
17X-RAY DIFFRACTION17chain 'C' and (resid 50 through 87 )
18X-RAY DIFFRACTION18chain 'C' and (resid 88 through 150 )
19X-RAY DIFFRACTION19chain 'C' and (resid 151 through 217 )
20X-RAY DIFFRACTION20chain 'C' and (resid 218 through 238 )
21X-RAY DIFFRACTION21chain 'C' and (resid 239 through 262 )
22X-RAY DIFFRACTION22chain 'D' and (resid 5 through 32 )
23X-RAY DIFFRACTION23chain 'D' and (resid 33 through 198 )
24X-RAY DIFFRACTION24chain 'D' and (resid 199 through 261 )

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