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- PDB-8u9l: Crystal Structure of RelA-cRel chimera complex with DNA -

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Basic information

Entry
Database: PDB / ID: 8u9l
TitleCrystal Structure of RelA-cRel chimera complex with DNA
Components
  • DNA (5'-D(P*GP*AP*AP*TP*CP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*TP*CP*AP*A)-3')
  • DNA (5'-D(P*TP*TP*GP*AP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*GP*AP*TP*TP*C)-3')
  • Transcription factor p65,Proto-oncogene c-Rel chimera
KeywordsDNA BINDING PROTEIN/DNA / Vertebrate Evolution / transcription factor / DNA BINDING PROTEIN / DNA BINDING PROTEIN-DNA complex
Function / homology
Function and homology information


SUMOylation of immune response proteins / Regulated proteolysis of p75NTR / Interleukin-1 processing / DEx/H-box helicases activate type I IFN and inflammatory cytokines production / RIP-mediated NFkB activation via ZBP1 / TRAF6 mediated NF-kB activation / NF-kB is activated and signals survival / PKMTs methylate histone lysines / Activation of NF-kappaB in B cells / TAK1-dependent IKK and NF-kappa-B activation ...SUMOylation of immune response proteins / Regulated proteolysis of p75NTR / Interleukin-1 processing / DEx/H-box helicases activate type I IFN and inflammatory cytokines production / RIP-mediated NFkB activation via ZBP1 / TRAF6 mediated NF-kB activation / NF-kB is activated and signals survival / PKMTs methylate histone lysines / Activation of NF-kappaB in B cells / TAK1-dependent IKK and NF-kappa-B activation / positive regulation of chondrocyte differentiation / FCERI mediated NF-kB activation / CLEC7A (Dectin-1) signaling / Interleukin-1 signaling / acetaldehyde metabolic process / prolactin signaling pathway / Downstream TCR signaling / NF-kappaB p50/p65 complex / positive regulation of Schwann cell differentiation / CD209 (DC-SIGN) signaling / cellular response to peptidoglycan / ankyrin repeat binding / negative regulation of protein sumoylation / postsynapse to nucleus signaling pathway / defense response to tumor cell / cellular response to interleukin-6 / nucleotide-binding oligomerization domain containing 2 signaling pathway / actinin binding / cellular response to angiotensin / negative regulation of non-canonical NF-kappaB signal transduction / response to UV-B / NF-kappaB complex / positive regulation of leukocyte adhesion to vascular endothelial cell / interleukin-1-mediated signaling pathway / vascular endothelial growth factor signaling pathway / non-canonical NF-kappaB signal transduction / toll-like receptor 4 signaling pathway / positive regulation of amyloid-beta formation / cellular response to hepatocyte growth factor stimulus / positive regulation of T cell receptor signaling pathway / response to cobalamin / phosphate ion binding / cellular response to lipoteichoic acid / response to muramyl dipeptide / general transcription initiation factor binding / neuropeptide signaling pathway / NF-kappaB binding / positive regulation of vascular endothelial growth factor production / hair follicle development / response to amino acid / RNA polymerase II core promoter sequence-specific DNA binding / canonical NF-kappaB signal transduction / negative regulation of insulin receptor signaling pathway / tumor necrosis factor-mediated signaling pathway / response to cAMP / response to muscle stretch / positive regulation of interleukin-12 production / negative regulation of angiogenesis / negative regulation of miRNA transcription / liver development / response to cytokine / positive regulation of interleukin-1 beta production / positive regulation of interleukin-8 production / response to ischemia / response to progesterone / negative regulation of extrinsic apoptotic signaling pathway / RNA polymerase II transcription regulatory region sequence-specific DNA binding / animal organ morphogenesis / response to bacterium / peptide binding / response to insulin / protein catabolic process / negative regulation of protein catabolic process / chromatin DNA binding / transcription coactivator binding / DNA-binding transcription repressor activity, RNA polymerase II-specific / defense response / positive regulation of miRNA transcription / histone deacetylase binding / cellular response to hydrogen peroxide / cellular response to nicotine / positive regulation of interleukin-6 production / positive regulation of non-canonical NF-kappaB signal transduction / cellular response to tumor necrosis factor / chromatin organization / positive regulation of NF-kappaB transcription factor activity / regulation of inflammatory response / double-stranded DNA binding / cellular response to lipopolysaccharide / DNA-binding transcription activator activity, RNA polymerase II-specific / positive regulation of canonical NF-kappaB signal transduction / sequence-specific DNA binding / transcription regulator complex / DNA-binding transcription factor activity, RNA polymerase II-specific / inflammatory response / response to xenobiotic stimulus / DNA-binding transcription factor activity / RNA polymerase II cis-regulatory region sequence-specific DNA binding / innate immune response / DNA-templated transcription
Similarity search - Function
Proto-oncogene c-Rel, RHD, N-terminal subdomain / Transcription factor RelA (p65) / NF-kappa-B/Dorsal / Rel homology domain, conserved site / NFkappaB IPT domain / NF-kappa-B/Rel/dorsal domain signature. / Rel homology domain (RHD), DNA-binding domain / Rel homology dimerisation domain / Rel homology DNA-binding domain / Rel homology dimerisation domain ...Proto-oncogene c-Rel, RHD, N-terminal subdomain / Transcription factor RelA (p65) / NF-kappa-B/Dorsal / Rel homology domain, conserved site / NFkappaB IPT domain / NF-kappa-B/Rel/dorsal domain signature. / Rel homology domain (RHD), DNA-binding domain / Rel homology dimerisation domain / Rel homology DNA-binding domain / Rel homology dimerisation domain / NF-kappa-B/Rel/dorsal domain profile. / Rel homology domain (RHD), DNA-binding domain superfamily / ig-like, plexins, transcription factors / IPT domain / p53-like transcription factor, DNA-binding / Immunoglobulin E-set / Immunoglobulin-like fold
Similarity search - Domain/homology
DNA / DNA (> 10) / Proto-oncogene c-Rel / Transcription factor p65
Similarity search - Component
Biological speciesMus musculus (house mouse)
Homo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.091 Å
AuthorsChang, A. / Wu, Y. / Li, S.X. / Smale, S. / Chen, L.
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute of General Medical Sciences (NIH/NIGMS) United States
CitationJournal: To Be Published
Title: Crystal Structure of RelA-cRel chimera complex with DNA
Authors: Chang, A. / Wu, Y. / Li, S.X. / Smale, S. / Chen, L.
History
DepositionSep 19, 2023Deposition site: RCSB / Processing site: RCSB
Revision 1.0Oct 2, 2024Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
E: DNA (5'-D(P*TP*TP*GP*AP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*GP*AP*TP*TP*C)-3')
F: DNA (5'-D(P*GP*AP*AP*TP*CP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*TP*CP*AP*A)-3')
A: Transcription factor p65,Proto-oncogene c-Rel chimera
B: Transcription factor p65,Proto-oncogene c-Rel chimera
C: DNA (5'-D(P*TP*TP*GP*AP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*GP*AP*TP*TP*C)-3')
D: DNA (5'-D(P*GP*AP*AP*TP*CP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*TP*CP*AP*A)-3')
G: Transcription factor p65,Proto-oncogene c-Rel chimera
H: Transcription factor p65,Proto-oncogene c-Rel chimera
I: DNA (5'-D(P*TP*TP*GP*AP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*GP*AP*TP*TP*C)-3')
J: DNA (5'-D(P*GP*AP*AP*TP*CP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*TP*CP*AP*A)-3')
K: Transcription factor p65,Proto-oncogene c-Rel chimera
L: Transcription factor p65,Proto-oncogene c-Rel chimera
M: DNA (5'-D(P*TP*TP*GP*AP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*GP*AP*TP*TP*C)-3')
N: DNA (5'-D(P*GP*AP*AP*TP*CP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*TP*CP*AP*A)-3')
O: Transcription factor p65,Proto-oncogene c-Rel chimera
P: Transcription factor p65,Proto-oncogene c-Rel chimera


Theoretical massNumber of molelcules
Total (without water)300,83116
Polymers300,83116
Non-polymers00
Water00
1
E: DNA (5'-D(P*TP*TP*GP*AP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*GP*AP*TP*TP*C)-3')
F: DNA (5'-D(P*GP*AP*AP*TP*CP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*TP*CP*AP*A)-3')
A: Transcription factor p65,Proto-oncogene c-Rel chimera
B: Transcription factor p65,Proto-oncogene c-Rel chimera


Theoretical massNumber of molelcules
Total (without water)75,2084
Polymers75,2084
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6790 Å2
ΔGint-47 kcal/mol
Surface area31690 Å2
MethodPISA
2
C: DNA (5'-D(P*TP*TP*GP*AP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*GP*AP*TP*TP*C)-3')
D: DNA (5'-D(P*GP*AP*AP*TP*CP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*TP*CP*AP*A)-3')
G: Transcription factor p65,Proto-oncogene c-Rel chimera
H: Transcription factor p65,Proto-oncogene c-Rel chimera


Theoretical massNumber of molelcules
Total (without water)75,2084
Polymers75,2084
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6730 Å2
ΔGint-48 kcal/mol
Surface area31800 Å2
MethodPISA
3
I: DNA (5'-D(P*TP*TP*GP*AP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*GP*AP*TP*TP*C)-3')
J: DNA (5'-D(P*GP*AP*AP*TP*CP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*TP*CP*AP*A)-3')
K: Transcription factor p65,Proto-oncogene c-Rel chimera
L: Transcription factor p65,Proto-oncogene c-Rel chimera


Theoretical massNumber of molelcules
Total (without water)75,2084
Polymers75,2084
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6260 Å2
ΔGint-41 kcal/mol
Surface area32110 Å2
MethodPISA
4
M: DNA (5'-D(P*TP*TP*GP*AP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*GP*AP*TP*TP*C)-3')
N: DNA (5'-D(P*GP*AP*AP*TP*CP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*TP*CP*AP*A)-3')
O: Transcription factor p65,Proto-oncogene c-Rel chimera
P: Transcription factor p65,Proto-oncogene c-Rel chimera


Theoretical massNumber of molelcules
Total (without water)75,2084
Polymers75,2084
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area6890 Å2
ΔGint-41 kcal/mol
Surface area31600 Å2
MethodPISA
Unit cell
Length a, b, c (Å)65.910, 110.464, 162.836
Angle α, β, γ (deg.)82.20, 77.98, 72.81
Int Tables number1
Space group name H-MP1

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Components

#1: DNA chain
DNA (5'-D(P*TP*TP*GP*AP*TP*GP*GP*GP*AP*AP*TP*TP*TP*CP*CP*GP*AP*TP*TP*C)-3')


Mass: 6154.986 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)
#2: DNA chain
DNA (5'-D(P*GP*AP*AP*TP*CP*GP*GP*AP*AP*AP*TP*TP*CP*CP*CP*AP*TP*CP*AP*A)-3')


Mass: 6110.994 Da / Num. of mol.: 4 / Source method: obtained synthetically / Source: (synth.) Homo sapiens (human)
#3: Protein
Transcription factor p65,Proto-oncogene c-Rel chimera / Nuclear factor NF-kappa-B p65 subunit / Nuclear factor of kappa light polypeptide gene enhancer in B-cells 3


Mass: 31470.828 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Mus musculus (house mouse) / Gene: Rela, Nfkb3, Rel / Production host: Escherichia coli (E. coli) / References: UniProt: Q04207, UniProt: P15307

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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: 3.67 Å3/Da / Density % sol: 66.49 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop
Details: 0.2M Sodium/Potassium phosphate 0.1M Bis Tris propane pH 6.5 20% PEG 3350 10mM DTT 0.5% BOG

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: ALS / Beamline: 8.2.2 / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Apr 1, 2011
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3.091→50 Å / Num. obs: 76211 / % possible obs: 98.3 % / Redundancy: 1.9 % / CC1/2: 0.99 / CC star: 0.998 / Rmerge(I) obs: 0.089 / Rpim(I) all: 0.089 / Rrim(I) all: 0.126 / Χ2: 1.108 / Net I/σ(I): 7.3
Reflection shell

Diffraction-ID: 1

Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique obsCC1/2CC starRpim(I) allRrim(I) allΧ2% possible all
3.1-3.211.90.49676440.830.9520.4960.7011.14698.5
3.21-3.341.90.28176850.9340.9830.2810.3971.1498.6
3.34-3.491.90.26475540.9460.9860.2640.3741.19197.6
3.49-3.681.90.19775850.9580.9890.1970.2781.14397.4
3.68-3.911.90.16275250.9670.9920.1620.231.22997.6
3.91-4.211.90.11876070.9780.9940.1180.1681.10198.5
4.21-4.631.90.0976810.9820.9950.090.1281.05998.6
4.63-5.31.90.0876180.9830.9960.080.1141.0598.4
5.3-6.671.90.07376490.9850.9960.0730.1031.04498.8
6.67-5020.04376630.9950.9990.0430.060.97598.7

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Processing

Software
NameVersionClassification
PHENIX(1.16_3549: ???)refinement
HKL-2000data scaling
HKL-2000data reduction
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.091→47.922 Å / SU ML: 0.46 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 45.05 / Stereochemistry target values: ML
RfactorNum. reflection% reflection
Rfree0.3289 1990 2.65 %
Rwork0.2767 --
obs0.2781 75187 95.99 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 3.091→47.922 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms17576 3288 0 0 20864
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.01121692
X-RAY DIFFRACTIONf_angle_d1.34930100
X-RAY DIFFRACTIONf_dihedral_angle_d24.76212684
X-RAY DIFFRACTIONf_chiral_restr0.0693244
X-RAY DIFFRACTIONf_plane_restr0.0083448
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
3.091-3.1680.39561210.39564642X-RAY DIFFRACTION85
3.168-3.25360.39451550.34455338X-RAY DIFFRACTION98
3.2536-3.34930.36021330.32625349X-RAY DIFFRACTION98
3.3493-3.45740.36161500.32025297X-RAY DIFFRACTION97
3.4574-3.58090.34091410.29775308X-RAY DIFFRACTION98
3.5809-3.72420.36041350.30185253X-RAY DIFFRACTION96
3.7242-3.89370.34561720.2795313X-RAY DIFFRACTION97
3.8937-4.09880.31271200.27255320X-RAY DIFFRACTION97
4.0988-4.35550.34971590.25575308X-RAY DIFFRACTION98
4.3555-4.69150.29681290.25115352X-RAY DIFFRACTION98
4.6915-5.16310.3191480.2485288X-RAY DIFFRACTION98
5.1631-5.90910.30291420.25875329X-RAY DIFFRACTION98
5.9091-7.44030.30981450.27365365X-RAY DIFFRACTION98
7.4403-47.9220.31231400.25894735X-RAY DIFFRACTION87
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)
10.00240.0023-0.0030.0055-0.00610.0059-0.0522-0.0255-0.041-0.0348-0.0126-0.06180.0052-0.02390.00021.9326-0.0716-0.23692.05750.38211.699225.4941-7.5853.7508
20.13250.0153-0.15550.0031-0.01630.1794-0.0261-0.11660.1229-0.0082-0.0134-0.03430.00030.13450.02540.27780.46490.13310.59070.09170.49849.0598-1.2338-0.074
30.00060.00170.00130.00430.00110.00120.023-0.02270.0376-0.00790.15580.097-0.0227-0.113100.98930.00250.09940.9181-0.2860.5792-6.883-9.20393.4705
40.01820.00080.00620.00740.00640.0159-0.06280.170.064-0.10280.10780.04890.1237-0.2116-0.00011.1519-0.2156-0.12861.4782-0.19661.542-23.7539-1.10430.5602
50.00370.0038-0.00220.0062-0.00760.01310.0096-0.12320.00060.07530.0513-0.00290.0505-0.0427-0.00020.7021-0.06980.0830.90550.32261.3348-25.5222-8.25441.6951
60.0052-0.0044-0.00320.02220.0020.0131-0.0640.10410.0033-0.01790.09490.12380.0809-0.1066-0.00011.1126-0.0729-0.38930.8707-0.17181.0942-8.7818-1.39261.9472
70.00580.0136-0.0264-0.0024-0.02350.09770.0942-0.15170.1602-0.02970.1033-0.33540.01180.02780.2210.08010.31430.1850.5193-0.1680.161416.2462-5.42471.7579
80.07670.0156-0.0290.01620.00450.03910.34580.201-0.25010.16110.0066-0.45370.0566-0.2381-0.00060.9593-0.0031-0.25780.57410.09640.906414.96691.938924.2346
90.0069-0.0088-0.00980.00960.0170.01890.0256-0.01420.06590.0075-0.3656-0.1895-0.18830.07420.00050.9795-0.0021-0.2750.87490.16230.966410.4301-5.597723.7608
100.02130.0245-0.01520.0244-0.01470.0066-0.1266-0.01820.01270.0854-0.26010.0424-0.05090.0774-01.1279-0.0225-0.09760.78170.16420.80792.3585-1.637130.0819
110.14620.1493-0.02980.1268-0.02050.01230.2756-0.0942-0.24480.1376-0.1021-0.1003-0.06770.0209-00.8920.0365-0.19670.71460.16440.71714.207810.733512.4069
120.0292-0.0145-0.02840.0446-0.00150.05970.1979-0.14570.15370.0458-0.03020.1758-0.1975-0.0588-0.00020.93410.1328-0.16120.70390.01760.8754-3.117924.85131.8175
130.10350.0953-0.07080.0723-0.05580.0505-0.09040.1735-0.22430.1909-0.1617-0.0648-0.1518-0.5593-0.00020.86580.08470.07231.0609-0.2550.7658-16.9111-21.7293-13.3617
140.0294-0.01950.03640.01330.00110.0616-0.02070.18750.1094-0.0388-0.2386-0.1308-0.0184-0.11090.00010.81550.04220.02250.8545-0.17930.9384-9.3558-22.9242-16.1697
150.05470.0449-0.03180.03860.00240.05880.14410.15520.0941-0.17220.0993-0.31940.14470.1705-0.00010.92490.10680.07470.79220.09760.5197-0.743910.2575-22.7137
160.0016-0.00320.00170.01220.00170.0049-0.03620.0904-0.0239-0.11940.1142-0.07620.06590.0531-0.00130.9564-0.018-0.03880.8612-0.20270.876441.5847-14.2049-75.9182
170.2110.04430.1250.02130.02050.07710.01530.01120.082-0.00860.0451-0.0282-0.0017-0.00980.1170.6376-0.2891-0.41590.9425-0.05110.738725.0601-7.8702-79.5377
180.0791-0.0126-0.08750.24650.15590.2896-0.17110.00220.03430.05130.03350.1156-0.0207-0.0498-0.21170.65660.1219-0.08850.480.46090.60059.126-15.9355-75.9317
190.01220.017-0.0130.0187-0.01570.0123-0.0078-0.08160.05930.04240.0845-0.0348-00.07140.02110.20290.36910.21750.515-0.03410.3613-7.7213-7.6012-78.5489
200.1046-0.0738-0.03290.10810.1170.1635-0.05280.0402-0.1687-0.0404-0.15950.09570.0685-0.4047-0.24410.04390.16470.03990.4686-0.13260.2354-1.0102-11.6652-77.466
210.00850.01040.00880.01240.00870.0044-0.14710.08460.1819-0.0169-0.0586-0.25050.0110.15420.00041.6016-0.2469-0.21491.17840.0581.569332.2556-11.0861-77.6322
220.08760.1065-0.03030.17620.04920.08890.4135-0.0601-0.4640.05250.092-0.5936-0.1461-0.15450.01140.8266-0.2312-0.08250.65260.05330.693729.811-6.3599-55.3475
230.0498-0.049-0.09790.06670.10850.1854-0.0943-0.0989-0.1176-0.0388-0.1697-0.1312-0.1597-0.043-0.051.0987-0.2534-0.15810.48860.08720.385523.0652-7.186-46.6664
240.035-0.03090.00750.0452-0.02160.0534-0.0305-0.21430.2912-0.06330.03050.1037-0.43140.17940.00010.46060.0448-0.0030.5398-0.04960.483313.615615.0799-78.1721
250.05490.0619-0.09620.0827-0.05020.1331-0.0063-0.1328-0.26340.3433-0.27270.1133-0.2304-0.3587-0.00030.4987-0.0261-0.04790.7349-0.1650.7882-0.9296-28.1691-92.7996
260.0027-0.00780.00470.0259-0.020.0034-0.0975-0.1124-0.35290.0251-0.22520.20740.07230.189100.491-0.07760.0930.5990.06330.63416.0283-37.7232-95.9078
270.0272-0.0287-0.03280.02510.03210.02940.1374-0.0205-0.0201-0.0272-0.0689-0.17170.0322-0.142700.55960.0048-0.09530.53440.01780.572310.5661-3.6854-96.7457
280.0432-0.03670.0050.0319-0.00020.0205-0.13720.1737-0.1591-0.3335-0.1773-0.1683-0.20670.1692-00.6647-0.02220.06120.5828-0.01820.588915.37032.4451-102.7445
290.04410.04050.0150.03130.00960.0034-0.0371-0.0066-0.01930.00250.00760.0439-0.0760.0056-0.03930.4942-0.169-0.29720.2918-0.45240.346426.6114-43.578318.4839
300.2338-0.02780.07530.0724-0.08070.0802-0.10330.03070.1872-0.14120.19440.1522-0.0999-0.03180.24610.6576-0.27570.0002-0.0531-0.26660.00332.4777-46.287220.2848
310.0733-0.024-0.01810.0261-0.00480.0090.06470.0945-0.09220.01610.0489-0.01620.06850.03750.06740.4882-0.2752-0.17520.454-0.22140.1361-22.7913-50.622320.7478
320.0219-0.0245-0.03550.0382-0.010.16630.05650.0809-0.01370.02790.1860.1028-0.1418-0.22190.06710.30250.0044-0.316-0.2080.32520.281-24.571-42.285119.6302
330.0838-0.15840.18920.4684-0.29180.356-0.13430.02350.17130.0294-0.226-0.4767-0.08710.3673-0.4741-0.45370.2438-0.4597-0.51340.298-0.5140.2007-46.506620.0154
340.01060.0007-0.00190.0012-0.00390.0040.1126-0.0038-0.13850.02490.06130.00720.0520.1050.00031.4068-0.04370.36530.3170.01981.305723.6487-55.041523.2837
350.51570.60010.29120.72470.3510.17650.34830.2104-0.35140.0205-0.0148-0.5626-0.0034-0.17920.18221.0610.13550.13110.54860.16370.522914.3058-51.6269-2.3984
360.0648-0.03520.03990.06760.0310.0533-0.10390.17540.02690.0822-0.1969-0.21670.11640.08940.00011.41810.19810.10690.8650.07140.99147.4719-50.7567-11.041
370.0811-0.010.02560.04640.0390.0585-0.06890.1221-0.1393-0.1520.09540.11560.14920.07170.00010.7111-0.01150.00390.66070.00480.9542-1.9366-73.207120.3636
380.0856-0.0668-0.0130.06070.04150.021-0.10360.1695-0.273-0.42920.0320.0333-0.0909-0.22980.00010.91180.1257-0.06360.8038-0.04470.7442-16.1006-30.381935.7081
390.00210.00190.00040.0018-0.00340.00540.03070.06410.09490.0866-0.00550.0815-0.21720.280500.9569-0.0177-0.20560.8120.02750.3999-9.3053-20.808339.0773
400.50810.4271-0.31040.4477-0.22980.196-0.21440.083-0.44860.0156-0.3333-0.1668-0.1082-0.1417-0.06710.49610.1599-0.13080.7247-0.07010.7192-4.736-54.761139.1525
410.02580.04470.01910.04770.01270.0353-0.135-0.3196-0.08510.13260.11-0.0752-0.0690.0550.00010.53740.01140.04060.6530.07190.72050.0065-60.975845.0778
420.02560.0172-0.02060.0181-0.01340.0158-0.0873-0.07020.02540.0663-0.0882-0.1395-0.0246-0.0276-0.13061.0047-0.7932-0.09670.8299-0.36760.913541.758-51.139-61.8431
430.088-0.0362-0.01620.01460.02060.08390.0150.0651-0.22180.01240.0121-0.12910.03610.01010.07390.2409-0.4620.02890.5159-0.09150.321125.467-57.2491-57.625
440.04680.0178-0.00430.0022-0.00680.04-0.00080.0306-0.0454-0.095-0.01460.0989-0.0006-0.0370.08010.3215-0.1789-0.1382-0.1036-0.2626-0.16949.6037-48.9937-60.9229
450.0481-0.02640.02030.0348-0.02180.0163-0.0607-0.04930.040.15080.0213-0.0064-0.1568-0.11850.01370.48710.16170.04740.6027-0.4060.6294-7.269-56.8899-58.1058
460.4066-0.05580.38760.55940.2540.5246-0.11240.3278-0.0968-0.39430.3664-0.4111-0.18660.19070.50890.4128-0.27370.27760.03560.22290.4259-0.6619-53.5986-59.4652
47-0.0046-0.03170.02150.0132-0.08810.20860.06150.15520.03580.02270.13240.0001-0.08-0.20880.5688-0.0269-0.1014-0.5045-0.33140.2177-0.513132.7022-52.5074-59.533
480.1122-0.01830.01250.043-0.01850.01810.164-0.19290.0650.10940.0668-0.41770.0267-0.02910.00050.93950.02870.22670.6623-0.15630.643130.2563-62.2028-81.1651
490.02980.02120.02930.02590.00530.04570.21880.13810.11280.1021-0.0132-0.11570.00930.1163-0.00021.216-0.10430.35120.8924-0.11541.153230.2424-52.3473-82.7613
500.00150.0054-0.00190.00520.01430.10040.03340.17040.0363-0.005-0.0728-0.03550.1233-0.0258-0.05961.0228-0.11210.25520.4650.11260.113423.4277-57.0999-90.4212
510.1673-0.06820.05240.1364-0.00530.05580.20190.3288-0.2971-0.3616-0.03540.21490.21630.08440.0110.5188-0.19140.2110.6365-0.07670.437914.0228-79.6647-59.0379
520.0789-0.04270.08810.0612-0.00790.1144-0.0810.01720.164-0.4444-0.102-0.1136-0.1168-0.17280.00020.91750.00010.08980.6756-0.07590.5369-0.1317-36.8038-43.7065
530.05110.0378-0.02250.040.0064-0.001-0.05990.1802-0.0293-0.0476-0.12660.2735-0.1886-0.1361-0.00090.81250.12390.13970.48590.09660.55957.3464-35.5969-40.8483
540.0335-0.01330.02750.02320.01040.0628-0.1330.11860.22090.16320.0367-0.1926-0.03640.05040.00010.60650.01210.12630.58350.07140.376615.8119-68.8291-34.9748
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'E' and (resid 1 through 5 )
2X-RAY DIFFRACTION2chain 'E' and (resid 6 through 10 )
3X-RAY DIFFRACTION3chain 'E' and (resid 11 through 15 )
4X-RAY DIFFRACTION4chain 'E' and (resid 16 through 20 )
5X-RAY DIFFRACTION5chain 'F' and (resid 1 through 5 )
6X-RAY DIFFRACTION6chain 'F' and (resid 6 through 10 )
7X-RAY DIFFRACTION7chain 'F' and (resid 11 through 20 )
8X-RAY DIFFRACTION8chain 'A' and (resid 2 through 90 )
9X-RAY DIFFRACTION9chain 'A' and (resid 91 through 119 )
10X-RAY DIFFRACTION10chain 'A' and (resid 120 through 150 )
11X-RAY DIFFRACTION11chain 'A' and (resid 151 through 210 )
12X-RAY DIFFRACTION12chain 'A' and (resid 211 through 277 )
13X-RAY DIFFRACTION13chain 'B' and (resid 2 through 119 )
14X-RAY DIFFRACTION14chain 'B' and (resid 120 through 185 )
15X-RAY DIFFRACTION15chain 'B' and (resid 186 through 277 )
16X-RAY DIFFRACTION16chain 'C' and (resid 1 through 5 )
17X-RAY DIFFRACTION17chain 'C' and (resid 6 through 10 )
18X-RAY DIFFRACTION18chain 'C' and (resid 11 through 15 )
19X-RAY DIFFRACTION19chain 'C' and (resid 16 through 20 )
20X-RAY DIFFRACTION20chain 'D' and (resid 1 through 10 )
21X-RAY DIFFRACTION21chain 'D' and (resid 11 through 20 )
22X-RAY DIFFRACTION22chain 'G' and (resid 2 through 119 )
23X-RAY DIFFRACTION23chain 'G' and (resid 120 through 170 )
24X-RAY DIFFRACTION24chain 'G' and (resid 171 through 277 )
25X-RAY DIFFRACTION25chain 'H' and (resid 2 through 119 )
26X-RAY DIFFRACTION26chain 'H' and (resid 120 through 162 )
27X-RAY DIFFRACTION27chain 'H' and (resid 163 through 202 )
28X-RAY DIFFRACTION28chain 'H' and (resid 203 through 277 )
29X-RAY DIFFRACTION29chain 'I' and (resid 1 through 5 )
30X-RAY DIFFRACTION30chain 'I' and (resid 6 through 15 )
31X-RAY DIFFRACTION31chain 'I' and (resid 16 through 20 )
32X-RAY DIFFRACTION32chain 'J' and (resid 1 through 5 )
33X-RAY DIFFRACTION33chain 'J' and (resid 6 through 15 )
34X-RAY DIFFRACTION34chain 'J' and (resid 16 through 20 )
35X-RAY DIFFRACTION35chain 'K' and (resid 2 through 119 )
36X-RAY DIFFRACTION36chain 'K' and (resid 120 through 170 )
37X-RAY DIFFRACTION37chain 'K' and (resid 171 through 277 )
38X-RAY DIFFRACTION38chain 'L' and (resid 2 through 119 )
39X-RAY DIFFRACTION39chain 'L' and (resid 120 through 162 )
40X-RAY DIFFRACTION40chain 'L' and (resid 163 through 202 )
41X-RAY DIFFRACTION41chain 'L' and (resid 203 through 277 )
42X-RAY DIFFRACTION42chain 'M' and (resid 1 through 5 )
43X-RAY DIFFRACTION43chain 'M' and (resid 6 through 10 )
44X-RAY DIFFRACTION44chain 'M' and (resid 11 through 15 )
45X-RAY DIFFRACTION45chain 'M' and (resid 16 through 20 )
46X-RAY DIFFRACTION46chain 'N' and (resid 1 through 10 )
47X-RAY DIFFRACTION47chain 'N' and (resid 11 through 20 )
48X-RAY DIFFRACTION48chain 'O' and (resid 2 through 70 )
49X-RAY DIFFRACTION49chain 'O' and (resid 71 through 119 )
50X-RAY DIFFRACTION50chain 'O' and (resid 120 through 170 )
51X-RAY DIFFRACTION51chain 'O' and (resid 171 through 277 )
52X-RAY DIFFRACTION52chain 'P' and (resid 2 through 119 )
53X-RAY DIFFRACTION53chain 'P' and (resid 120 through 185 )
54X-RAY DIFFRACTION54chain 'P' and (resid 186 through 277 )

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