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- PDB-5mu8: HUMAN TNF-ALPHA IN COMPLEX WITH JNJ525 -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 5mu8
TitleHUMAN TNF-ALPHA IN COMPLEX WITH JNJ525
ComponentsTumor necrosis factor
KeywordsCYTOKINE / TUMOR NECROSIS FACTOR ALPHA / PROTEROS BIOSTRUCTURES GMBH
Function / homology
Function and homology information


negative regulation of L-glutamate import across plasma membrane / negative regulation of bile acid secretion / response to Gram-negative bacterium / positive regulation of neutrophil activation / negative regulation of branching involved in lung morphogenesis / positive regulation of interleukin-33 production / positive regulation of blood microparticle formation / positive regulation of chronic inflammatory response to antigenic stimulus / positive regulation of fractalkine production / : ...negative regulation of L-glutamate import across plasma membrane / negative regulation of bile acid secretion / response to Gram-negative bacterium / positive regulation of neutrophil activation / negative regulation of branching involved in lung morphogenesis / positive regulation of interleukin-33 production / positive regulation of blood microparticle formation / positive regulation of chronic inflammatory response to antigenic stimulus / positive regulation of fractalkine production / : / positive regulation of vitamin D biosynthetic process / response to macrophage colony-stimulating factor / positive regulation of leukocyte adhesion to arterial endothelial cell / positive regulation of translational initiation by iron / response to 3,3',5-triiodo-L-thyronine / regulation of membrane lipid metabolic process / regulation of endothelial cell apoptotic process / regulation of branching involved in salivary gland morphogenesis / chronic inflammatory response to antigenic stimulus / negative regulation of protein-containing complex disassembly / response to gold nanoparticle / positive regulation of humoral immune response mediated by circulating immunoglobulin / negative regulation of myosin-light-chain-phosphatase activity / positive regulation of hair follicle development / negative regulation of myelination / death receptor agonist activity / response to isolation stress / negative regulation of vascular wound healing / negative regulation of bicellular tight junction assembly / negative regulation of amyloid-beta clearance / negative regulation of cytokine production involved in immune response / inflammatory response to wounding / cellular response to toxic substance / positive regulation of calcidiol 1-monooxygenase activity / positive regulation of I-kappaB phosphorylation / sequestering of triglyceride / positive regulation of interleukin-18 production / positive regulation of action potential / TNF signaling / positive regulation of protein transport / epithelial cell proliferation involved in salivary gland morphogenesis / toll-like receptor 3 signaling pathway / embryonic digestive tract development / positive regulation of superoxide dismutase activity / leukocyte migration involved in inflammatory response / necroptotic signaling pathway / vascular endothelial growth factor production / positive regulation of calcineurin-NFAT signaling cascade / positive regulation of neuroinflammatory response / leukocyte tethering or rolling / positive regulation of synoviocyte proliferation / response to fructose / positive regulation of fever generation / positive regulation of mononuclear cell migration / negative regulation of myoblast differentiation / negative regulation of glucose import / regulation of establishment of endothelial barrier / endothelial cell apoptotic process / macrophage activation involved in immune response / positive regulation of protein localization to cell surface / TNFR1-mediated ceramide production / negative regulation of oxidative phosphorylation / positive regulation of osteoclast differentiation / positive regulation of cytokine production involved in inflammatory response / tumor necrosis factor receptor binding / negative regulation of systemic arterial blood pressure / positive regulation of extrinsic apoptotic signaling pathway / positive regulation of chemokine (C-X-C motif) ligand 2 production / positive regulation of programmed cell death / regulation of immunoglobulin production / positive regulation of hepatocyte proliferation / positive regulation of heterotypic cell-cell adhesion / positive regulation of protein-containing complex disassembly / positive regulation of podosome assembly / positive regulation of membrane protein ectodomain proteolysis / regulation of canonical NF-kappaB signal transduction / regulation of reactive oxygen species metabolic process / TNFR1-induced proapoptotic signaling / regulation of fat cell differentiation / positive regulation of leukocyte adhesion to vascular endothelial cell / response to L-glutamate / cortical actin cytoskeleton organization / negative regulation of heart rate / positive regulation of amyloid-beta formation / positive regulation of DNA biosynthetic process / negative regulation of viral genome replication / regulation of synapse organization / negative regulation of fat cell differentiation / negative regulation of endothelial cell proliferation / Interleukin-10 signaling / regulation of insulin secretion / positive regulation of cysteine-type endopeptidase activity involved in apoptotic process / negative regulation of interleukin-6 production / phagocytic cup / antiviral innate immune response / negative regulation of apoptotic signaling pathway / humoral immune response / negative regulation of blood vessel endothelial cell migration / negative regulation of lipid storage / skeletal muscle contraction
Similarity search - Function
Tumour necrosis factor alpha / Tumour necrosis factor / Tumour necrosis factor, conserved site / Tumor necrosis factor (TNF) homology domain (THD) signature. / Tumour necrosis factor family. / TNF(Tumour Necrosis Factor) family / Tumour necrosis factor domain / Tumor necrosis factor (TNF) homology domain (THD) profile. / Jelly Rolls - #40 / Tumour necrosis factor-like domain superfamily ...Tumour necrosis factor alpha / Tumour necrosis factor / Tumour necrosis factor, conserved site / Tumor necrosis factor (TNF) homology domain (THD) signature. / Tumour necrosis factor family. / TNF(Tumour Necrosis Factor) family / Tumour necrosis factor domain / Tumor necrosis factor (TNF) homology domain (THD) profile. / Jelly Rolls - #40 / Tumour necrosis factor-like domain superfamily / Jelly Rolls / Sandwich / Mainly Beta
Similarity search - Domain/homology
Chem-JNI / Tumor necrosis factor
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3 Å
AuthorsBlevitt, J.M. / Hack, M.D. / Herman, K.L. / Jackson, P.F. / Krawczuk, P.J. / Lebsack, A.D. / Liu, A.X. / Mirzadegan, T. / Nelen, M.I. / Patrick, A.P. ...Blevitt, J.M. / Hack, M.D. / Herman, K.L. / Jackson, P.F. / Krawczuk, P.J. / Lebsack, A.D. / Liu, A.X. / Mirzadegan, T. / Nelen, M.I. / Patrick, A.P. / Steinbacher, S. / Milla, M.E. / Lumb, K.J.
CitationJournal: J. Med. Chem. / Year: 2017
Title: Structural Basis of Small-Molecule Aggregate Induced Inhibition of a Protein-Protein Interaction.
Authors: Blevitt, J.M. / Hack, M.D. / Herman, K.L. / Jackson, P.F. / Krawczuk, P.J. / Lebsack, A.D. / Liu, A.X. / Mirzadegan, T. / Nelen, M.I. / Patrick, A.N. / Steinbacher, S. / Milla, M.E. / Lumb, K.J.
History
DepositionJan 12, 2017Deposition site: PDBE / Processing site: PDBE
Revision 1.0Mar 29, 2017Provider: repository / Type: Initial release
Revision 1.1Apr 12, 2017Group: Database references
Revision 1.2May 10, 2017Group: Database references
Revision 1.3Feb 20, 2019Group: Advisory / Data collection / Derived calculations
Category: diffrn_radiation_wavelength / pdbx_data_processing_status ...diffrn_radiation_wavelength / pdbx_data_processing_status / pdbx_validate_symm_contact / struct_conn / struct_conn_type

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Tumor necrosis factor
B: Tumor necrosis factor
C: Tumor necrosis factor
D: Tumor necrosis factor
F: Tumor necrosis factor
G: Tumor necrosis factor
H: Tumor necrosis factor
I: Tumor necrosis factor
J: Tumor necrosis factor
K: Tumor necrosis factor
L: Tumor necrosis factor
M: Tumor necrosis factor
N: Tumor necrosis factor
O: Tumor necrosis factor
P: Tumor necrosis factor
Q: Tumor necrosis factor
R: Tumor necrosis factor
S: Tumor necrosis factor
T: Tumor necrosis factor
U: Tumor necrosis factor
V: Tumor necrosis factor
W: Tumor necrosis factor
X: Tumor necrosis factor
Y: Tumor necrosis factor
Z: Tumor necrosis factor
a: Tumor necrosis factor
b: Tumor necrosis factor
c: Tumor necrosis factor
d: Tumor necrosis factor
e: Tumor necrosis factor
f: Tumor necrosis factor
g: Tumor necrosis factor
h: Tumor necrosis factor
i: Tumor necrosis factor
j: Tumor necrosis factor
k: Tumor necrosis factor
l: Tumor necrosis factor
m: Tumor necrosis factor
n: Tumor necrosis factor
o: Tumor necrosis factor
p: Tumor necrosis factor
q: Tumor necrosis factor
r: Tumor necrosis factor
s: Tumor necrosis factor
t: Tumor necrosis factor
u: Tumor necrosis factor
v: Tumor necrosis factor
w: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)867,17394
Polymers843,50148
Non-polymers23,67346
Water00
1
A: Tumor necrosis factor
B: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2370 Å2
ΔGint-13 kcal/mol
Surface area14300 Å2
MethodPISA
2
C: Tumor necrosis factor
D: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,6905
Polymers35,1462
Non-polymers1,5443
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2880 Å2
ΔGint-12 kcal/mol
Surface area14980 Å2
MethodPISA
3
F: Tumor necrosis factor
G: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2390 Å2
ΔGint-11 kcal/mol
Surface area14750 Å2
MethodPISA
4
H: Tumor necrosis factor
I: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2410 Å2
ΔGint-14 kcal/mol
Surface area14560 Å2
MethodPISA
5
J: Tumor necrosis factor
K: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2550 Å2
ΔGint-11 kcal/mol
Surface area14400 Å2
MethodPISA
6
L: Tumor necrosis factor
M: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2760 Å2
ΔGint-16 kcal/mol
Surface area14800 Å2
MethodPISA
7
N: Tumor necrosis factor
O: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,6603
Polymers35,1462
Non-polymers5151
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2390 Å2
ΔGint-10 kcal/mol
Surface area14410 Å2
MethodPISA
8
P: Tumor necrosis factor
Q: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,6905
Polymers35,1462
Non-polymers1,5443
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2920 Å2
ΔGint-12 kcal/mol
Surface area15290 Å2
MethodPISA
9
R: Tumor necrosis factor
S: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,6603
Polymers35,1462
Non-polymers5151
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2380 Å2
ΔGint-9 kcal/mol
Surface area14140 Å2
MethodPISA
10
T: Tumor necrosis factor
U: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,6603
Polymers35,1462
Non-polymers5151
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2630 Å2
ΔGint-13 kcal/mol
Surface area14800 Å2
MethodPISA
11
V: Tumor necrosis factor
W: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2530 Å2
ΔGint-9 kcal/mol
Surface area13980 Å2
MethodPISA
12
X: Tumor necrosis factor
Y: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2740 Å2
ΔGint-13 kcal/mol
Surface area14910 Å2
MethodPISA
13
Z: Tumor necrosis factor
a: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2360 Å2
ΔGint-11 kcal/mol
Surface area14810 Å2
MethodPISA
14
b: Tumor necrosis factor
c: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2600 Å2
ΔGint-14 kcal/mol
Surface area14770 Å2
MethodPISA
15
d: Tumor necrosis factor
e: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,6603
Polymers35,1462
Non-polymers5151
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2550 Å2
ΔGint-9 kcal/mol
Surface area14210 Å2
MethodPISA
16
f: Tumor necrosis factor
g: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area1980 Å2
ΔGint-11 kcal/mol
Surface area14970 Å2
MethodPISA
17
h: Tumor necrosis factor
i: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2390 Å2
ΔGint-11 kcal/mol
Surface area14420 Å2
MethodPISA
18
j: Tumor necrosis factor
k: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2630 Å2
ΔGint-12 kcal/mol
Surface area14680 Å2
MethodPISA
19
l: Tumor necrosis factor
m: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)35,6603
Polymers35,1462
Non-polymers5151
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2280 Å2
ΔGint-9 kcal/mol
Surface area14530 Å2
MethodPISA
20
n: Tumor necrosis factor
o: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,6905
Polymers35,1462
Non-polymers1,5443
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area3050 Å2
ΔGint-12 kcal/mol
Surface area15090 Å2
MethodPISA
21
p: Tumor necrosis factor
q: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2600 Å2
ΔGint-13 kcal/mol
Surface area14650 Å2
MethodPISA
22
r: Tumor necrosis factor
s: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2520 Å2
ΔGint-12 kcal/mol
Surface area14640 Å2
MethodPISA
23
t: Tumor necrosis factor
u: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2500 Å2
ΔGint-10 kcal/mol
Surface area14710 Å2
MethodPISA
24
v: Tumor necrosis factor
w: Tumor necrosis factor
hetero molecules


Theoretical massNumber of molelcules
Total (without water)36,1754
Polymers35,1462
Non-polymers1,0292
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area2540 Å2
ΔGint-12 kcal/mol
Surface area14670 Å2
MethodPISA
Unit cell
Length a, b, c (Å)104.888, 118.348, 186.747
Angle α, β, γ (deg.)97.57, 94.31, 98.75
Int Tables number1
Space group name H-MP1

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Components

#1: Protein ...
Tumor necrosis factor / Cachectin / TNF-alpha / Tumor necrosis factor ligand superfamily member 2 / TNF-a


Mass: 17572.932 Da / Num. of mol.: 48 / Fragment: UNP residues 77-233
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: TNF, TNFA, TNFSF2 / Production host: Escherichia coli (E. coli) / References: UniProt: P01375
#2: Chemical...
ChemComp-JNI / ~{N}4-(phenylmethyl)-~{N}4-[2-[3-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]phenyl]pyrimidine-2,4-diamine


Mass: 514.624 Da / Num. of mol.: 46 / Source method: obtained synthetically / Formula: C31H30N8

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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: 2.81 Å3/Da / Density % sol: 56.25 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / Details: PEG

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: NSLS / Beamline: X6A / Wavelength: 1 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Aug 17, 2015
Details: Si (111) monochromator followed by a toroidal focusing mirror
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 3→184.24 Å / Num. obs: 158847 / % possible obs: 90.6 % / Observed criterion σ(I): 0 / Redundancy: 1.9 % / Rmerge(I) obs: 0.068 / Net I/σ(I): 7.58
Reflection shellResolution: 3→3.25 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.677 / % possible all: 90.4

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Processing

Software
NameVersionClassification
XDSdata reduction
XSCALEdata scaling
REFMAC5.8.0049refinement
RefinementMethod to determine structure: MOLECULAR REPLACEMENT / Resolution: 3→184.24 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.906 / SU B: 69.685 / SU ML: 0.573 / Cross valid method: THROUGHOUT / ESU R Free: 0.555 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.3 445 0.3 %RANDOM
Rwork0.21107 ---
obs0.21131 158401 90.6 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å
Displacement parametersBiso mean: 114.51 Å2
Baniso -1Baniso -2Baniso -3
1--3.07 Å22.12 Å2-0.66 Å2
2--4.15 Å2-1.03 Å2
3----1.38 Å2
Refinement stepCycle: LAST / Resolution: 3→184.24 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms54511 0 1794 0 56305
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.01957790
X-RAY DIFFRACTIONr_bond_other_d0.0010.0254951
X-RAY DIFFRACTIONr_angle_refined_deg1.4482.00678695
X-RAY DIFFRACTIONr_angle_other_deg2.4133125964
X-RAY DIFFRACTIONr_dihedral_angle_1_deg7.64456866
X-RAY DIFFRACTIONr_dihedral_angle_2_deg37.87524.5352540
X-RAY DIFFRACTIONr_dihedral_angle_3_deg17.413159089
X-RAY DIFFRACTIONr_dihedral_angle_4_deg14.215310
X-RAY DIFFRACTIONr_chiral_restr0.0790.28516
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.02165580
X-RAY DIFFRACTIONr_gen_planes_other0.0030.0213606
X-RAY DIFFRACTIONr_nbd_refined
X-RAY DIFFRACTIONr_nbd_other
X-RAY DIFFRACTIONr_nbtor_refined
X-RAY DIFFRACTIONr_nbtor_other
X-RAY DIFFRACTIONr_xyhbond_nbd_refined
X-RAY DIFFRACTIONr_xyhbond_nbd_other
X-RAY DIFFRACTIONr_metal_ion_refined
X-RAY DIFFRACTIONr_metal_ion_other
X-RAY DIFFRACTIONr_symmetry_vdw_refined
X-RAY DIFFRACTIONr_symmetry_vdw_other
X-RAY DIFFRACTIONr_symmetry_hbond_refined
X-RAY DIFFRACTIONr_symmetry_hbond_other
X-RAY DIFFRACTIONr_symmetry_metal_ion_refined
X-RAY DIFFRACTIONr_symmetry_metal_ion_other
X-RAY DIFFRACTIONr_mcbond_it5.1754.55827731
X-RAY DIFFRACTIONr_mcbond_other5.1754.55827730
X-RAY DIFFRACTIONr_mcangle_it8.1757.65334508
X-RAY DIFFRACTIONr_mcangle_other8.1757.65334509
X-RAY DIFFRACTIONr_scbond_it7.7985.86230059
X-RAY DIFFRACTIONr_scbond_other7.7985.86230059
X-RAY DIFFRACTIONr_scangle_it
X-RAY DIFFRACTIONr_scangle_other11.3859.57244187
X-RAY DIFFRACTIONr_long_range_B_refined15.10323.81761250
X-RAY DIFFRACTIONr_long_range_B_other15.10323.81761251
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
LS refinement shellResolution: 3→3.078 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.415 33 -
Rwork0.346 11123 -
obs--85.88 %
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)
15.53340.7153-0.81693.5637-0.25756.6094-0.0910.68190.1862-0.52810.07990.4596-0.1422-0.40390.01120.76880.0162-0.30090.2288-0.051.218525.47520.68211.122
24.1914-0.4069-1.59033.6848-0.15096.41010.03010.01830.4527-0.104-0.03560.1589-0.21270.05680.00550.5778-0.049-0.20330.0473-0.16620.941343.73419.16121.857
34.1605-0.4427-1.01242.7883-0.72237.116-0.1928-0.2320.17310.16150.11120.6697-0.3111-1.28370.08170.8793-0.0522-0.06530.455-0.16711.423615.277-6.2529.245
43.38320.6965-0.59762.9764-0.71326.6432-0.2063-0.332-0.280.11930.07220.28580.2818-0.27360.1340.64430.011-0.08010.0825-0.11460.907136.626-10.69729.847
57.25790.2611-2.16253.9732-0.36346.852-0.13270.64390.104-0.4552-0.04270.1855-0.0346-0.19830.17540.62080.0109-0.18410.1739-0.05080.812167.5375.79899.496
64.5876-0.3836-1.24623.01050.19015.0018-0.02160.06930.36760.2222-0.048-0.0845-0.278-0.03360.06960.6678-0.0628-0.13470.0726-0.20530.817185.3295.561110.715
73.1439-0.4659-0.50932.3007-0.53916.4551-0.1457-0.3522-0.00440.41720.14580.5735-0.5925-1.2011-0.00011.1245-0.1262-0.00020.4742-0.12151.254957.746-20.604119.456
83.83070.9039-2.09452.5474-1.03526.0708-0.0104-0.2801-0.31610.2692-0.0650.12020.3516-0.15950.07550.8828-0.1455-0.1020.1334-0.15340.801979.502-24.201119.146
93.8942-0.74750.58242.94-1.30656.6835-0.0931-0.64110.00120.4792-0.02560.5632-0.4001-1.2660.11870.9649-0.01710.06940.699-0.09521.2304-2.2633.26132.584
102.86790.2650.11972.5594-0.36517.5890.0254-0.3279-0.27390.2573-0.02230.17540.2716-0.2466-0.00320.7397-0.0182-0.04060.0801-0.1340.8218.30832.117128.239
115.3230.4104-2.50622.31040.83559.0933-0.07550.5195-0.2547-0.068-0.03470.63270.0938-1.57250.11021.15560.2929-0.13290.7389-0.02391.2696-3.30159.261111.437
123.2424-0.02190.02272.5401-0.55647.0411-0.03040.14610.2176-0.05580.02740.226-0.7017-0.2970.00290.90240.0276-0.08550.0565-0.1580.801518.14561.946115.999
138.33950.2388-1.26432.9564-0.18954.7995-0.0181-0.1519-0.19050.18620.04670.006-0.09180.0324-0.02861.0758-0.0267-0.12360.1362-0.24720.605543.0864.381159.334
146.073-0.5052-0.71623.11780.77074.1611-0.00040.06240.1396-0.05060.07330.0426-0.4550.0662-0.07291.0317-0.1045-0.090.088-0.17680.596539.63264.144138.458
156.81730.2341-2.13222.37920.99775.5457-0.0234-0.47440.00020.39220.1004-0.67150.08750.9633-0.07691.31440.1485-0.23660.6485-0.14990.944861.91135.948153.764
165.589-1.4043-2.07392.83730.8834.6417-0.0624-0.1138-0.40190.19170.1975-0.13310.33190.5682-0.13521.02460.02-0.20170.1544-0.25360.742247.64833.388137.036
173.6455-0.02140.61953.13890.59446.04840.01-0.1297-0.32160.25130.18-0.59280.41121.1024-0.190.8178-0.0448-0.11740.3766-0.22541.057829.463-1.423102.212
185.12080.98772.23563.54480.81694.75860.0593-0.3560.20310.41-0.1147-0.19210.01720.24870.05530.7499-0.0242-0.12140.0956-0.1450.753211.1112.243112.168
197.5576-0.00390.9433.673-0.65757.3811-0.18210.59820.0049-0.20530.1069-0.43090.37410.38440.07511.00570.037-0.0570.1466-0.26320.8313.943-28.35488.654
205.2305-0.10290.85613.07090.5184.8768-0.0359-0.1576-0.32910.1528-0.0728-0.04220.91740.04130.10861.04790.0558-0.05020.0839-0.07280.77561.53-27.935106.509
214.35510.0445-0.62972.89331.18946.23430.03950.12930.1369-0.15840.0433-0.86850.25611.3425-0.08290.937-0.08740.02330.3989-0.1321.325592.02310.0369.923
224.37440.2141.97933.11330.20416.4986-0.0049-0.11680.5052-0.0875-0.133-0.18930.05180.39570.13780.70630.0044-0.0280.0597-0.11530.811673.81313.87120.366
236.9577-0.69672.26323.088-1.30047.2302-0.07360.67130.3888-0.3492-0.0513-0.1128-0.07870.25740.12491.1504-0.0248-0.01390.1737-0.24220.744873.31-14.805-4.931
246.37290.161.87092.6397-0.1574.8132-0.08730.2148-0.269-0.18090.00380.09590.4651-0.21710.08340.91320.028-0.00510.0485-0.12790.642162.566-14.86213.889
254.9443-0.1161.70652.1033-0.04637.3966-0.0368-0.6716-0.06370.55640.03580.546-0.1983-0.84850.00090.9491-0.0524-0.03070.350.0011.281361.05445.34838.006
263.11990.2105-0.83722.98990.08096.2028-0.0044-0.4075-0.48370.36040.0047-0.06720.29160.1136-0.00040.7879-0.0286-0.2110.0888-0.10681.081581.92745.04134.361
275.42380.4294-1.5972.89130.36749.1638-0.050.348-0.0628-0.38220.03350.37620.1608-1.00570.01660.88560.1307-0.170.2475-0.07071.142660.51272.31817.214
283.7747-0.0586-0.64033.2435-0.20016.5440.04960.0340.2219-0.1078-0.02960.1286-0.4242-0.0678-0.01990.75760.0038-0.12270.0385-0.17640.881581.06875.06324.233
295.81380.29710.34484.157-0.15385.09850.16140.86350.4806-0.6379-0.0283-0.174-0.21510.1705-0.1331.17310.03560.02010.392-0.24910.857147.49129.74687.154
305.72620.53181.41893.03381.02874.42750.13420.1165-0.03050.05110.06130.05770.25420.2377-0.19540.81740.04-0.08140.0452-0.16050.719440.81630.67107.231
315.22610.31531.56113.14771.17116.45740.08540.8749-0.0379-0.4649-0.0726-0.64590.33951.3787-0.01281.3912-0.17490.18670.8797-0.15061.162463.6559.09693.892
326.19551.31112.82693.74451.02935.7904-0.02840.10540.3769-0.19760.0953-0.1756-0.50890.7111-0.06690.9543-0.18020.05170.1761-0.19180.717147.75961.575108.972
336.641-1.57550.11873.8372-0.97425.211-0.1568-0.9268-0.23170.7240.14860.236-0.13-0.32220.00811.3340.0055-0.13360.4816-0.33990.764860.87214.65568.977
345.8286-1.4896-0.93883.19370.19893.98780.0267-0.29610.37270.2695-0.10730.1264-0.2773-0.10640.08060.8866-0.0346-0.16250.1334-0.25230.705160.11315.78447.736
357.8771-0.4232-0.71553.55050.51534.8480.2399-1.0120.18260.491-0.1044-0.5578-0.2560.708-0.13551.2955-0.0128-0.18830.6271-0.06180.972874.26-16.28463.523
366.936-1.9792-0.71184.45330.4433.3295-0.0115-0.2385-0.36320.2871-0.0640.11170.2592-0.00680.07540.8579-0.0339-0.12160.1409-0.08880.605862.143-15.08245.144
376.64290.0243-1.24562.4639-0.63014.9751-0.0639-0.221-0.43050.50720.01860.10650.14590.03420.04541.0765-0.0458-0.10090.2541-0.28810.8425-1.33977.6368.567
385.9903-0.0965-1.47922.3566-0.05413.53370.2616-0.08710.16080.0355-0.13380.1093-0.2144-0.0372-0.12780.9247-0.1285-0.14710.2376-0.22460.7692-3.97577.57847.394
395.22650.897-2.37162.09791.11855.44070.109-0.6328-0.15470.41510.1638-0.47570.17590.9417-0.27271.41690.2707-0.33140.9865-0.04681.334619.06150.66562.606
407.3977-1.1508-2.75492.89820.10333.5346-0.0942-0.5251-0.46230.1780.1314-0.24820.54530.5673-0.03731.0090.0334-0.30470.3788-0.13310.97685.4747.32845.525
418.71420.13110.15332.3494-1.09664.7238-0.10111.5316-0.162-0.63080.1964-0.16170.04490.3723-0.09541.3704-0.1292-0.02550.7385-0.59811.27448.87345.285-4.354
426.31690.99631.56891.72060.04674.1094-0.01780.2144-0.460.00980.1248-0.10710.31660.1492-0.10690.92130.0672-0.130.113-0.28521.07880.745.23515.132
435.87230.09191.11833.36971.24425.82250.07870.922-0.1526-0.56810.0142-0.64960.18021.0667-0.0931.2978-0.06970.11070.8691-0.39611.275322.83175.1273.773
445.691.4752.64353.80451.07673.6740.05140.00690.1764-0.2938-0.0039-0.148-0.10740.3954-0.04760.9274-0.03340.00730.1509-0.28570.86046.52276.60418.422
458.6533-1.2195-1.07722.5107-0.66633.70970.0231-0.8021-0.32590.4870.07960.2925-0.1233-0.1674-0.10261.3469-0.1099-0.15420.5821-0.250.848-6.7024.595159.222
466.1093-0.3485-1.56352.49030.60883.55180.2009-0.08630.40410.1531-0.1569-0.0637-0.3564-0.1231-0.04411.0813-0.1481-0.18670.3088-0.17670.6719-5.0714.558138.068
475.18640.5779-3.28812.23591.99734.90320.2415-0.99010.34840.47270.0545-0.40230.04880.7709-0.2961.8950.1012-0.33741.0420.03071.20659.583-25.411157.171
487.6779-1.4455-2.42743.09650.38233.9675-0.0886-0.4765-0.59320.2517-0.0337-0.04950.70380.39470.12241.2115-0.0238-0.23830.3622-0.03230.7558-0.351-26.416137.478
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A9 - 157
2X-RAY DIFFRACTION2B10 - 157
3X-RAY DIFFRACTION3C8 - 157
4X-RAY DIFFRACTION4D9 - 157
5X-RAY DIFFRACTION5F9 - 157
6X-RAY DIFFRACTION6G9 - 157
7X-RAY DIFFRACTION7H8 - 157
8X-RAY DIFFRACTION8I9 - 157
9X-RAY DIFFRACTION9J9 - 157
10X-RAY DIFFRACTION10K9 - 157
11X-RAY DIFFRACTION11L8 - 157
12X-RAY DIFFRACTION12M9 - 157
13X-RAY DIFFRACTION13N9 - 157
14X-RAY DIFFRACTION14O9 - 157
15X-RAY DIFFRACTION15P8 - 157
16X-RAY DIFFRACTION16Q9 - 157
17X-RAY DIFFRACTION17R9 - 157
18X-RAY DIFFRACTION18S9 - 157
19X-RAY DIFFRACTION19T8 - 157
20X-RAY DIFFRACTION20U9 - 157
21X-RAY DIFFRACTION21V9 - 157
22X-RAY DIFFRACTION22W9 - 157
23X-RAY DIFFRACTION23X8 - 157
24X-RAY DIFFRACTION24Y9 - 157
25X-RAY DIFFRACTION25Z9 - 157
26X-RAY DIFFRACTION26a9 - 157
27X-RAY DIFFRACTION27b8 - 157
28X-RAY DIFFRACTION28c9 - 157
29X-RAY DIFFRACTION29d9 - 157
30X-RAY DIFFRACTION30e9 - 157
31X-RAY DIFFRACTION31f8 - 157
32X-RAY DIFFRACTION32g9 - 157
33X-RAY DIFFRACTION33h9 - 157
34X-RAY DIFFRACTION34i9 - 157
35X-RAY DIFFRACTION35j8 - 157
36X-RAY DIFFRACTION36k9 - 157
37X-RAY DIFFRACTION37l9 - 157
38X-RAY DIFFRACTION38m9 - 157
39X-RAY DIFFRACTION39n8 - 157
40X-RAY DIFFRACTION40o9 - 157
41X-RAY DIFFRACTION41p9 - 157
42X-RAY DIFFRACTION42q9 - 157
43X-RAY DIFFRACTION43r8 - 157
44X-RAY DIFFRACTION44s9 - 157
45X-RAY DIFFRACTION45t9 - 157
46X-RAY DIFFRACTION46u9 - 157
47X-RAY DIFFRACTION47v8 - 157
48X-RAY DIFFRACTION48w9 - 157

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