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- PDB-4l29: Structure of wtMHC class I with NY-ESO1 double mutant -

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Basic information

Entry
Database: PDB / ID: 4l29
TitleStructure of wtMHC class I with NY-ESO1 double mutant
Components
  • Beta-2-microglobulinBeta-2 microglobulin
  • HLA class I histocompatibility antigen, A-2 alpha chain
  • NY-ESO1 DOUBLE MUTANT (1Y, 9V)
KeywordsIMMUNE SYSTEM / MHC / beta-2 microglobulin / HLA_A0201 / NY-ESO1 / D76N variant / immunglobulin / beta sandwitch
Function / homology
Function and homology information


T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-dependent / positive regulation of memory T cell activation / TAP complex binding / antigen processing and presentation of exogenous peptide antigen via MHC class I / Golgi medial cisterna / positive regulation of CD8-positive, alpha-beta T cell activation / CD8-positive, alpha-beta T cell activation / positive regulation of CD8-positive, alpha-beta T cell proliferation / CD8 receptor binding ...T cell mediated cytotoxicity directed against tumor cell target / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-dependent / positive regulation of memory T cell activation / TAP complex binding / antigen processing and presentation of exogenous peptide antigen via MHC class I / Golgi medial cisterna / positive regulation of CD8-positive, alpha-beta T cell activation / CD8-positive, alpha-beta T cell activation / positive regulation of CD8-positive, alpha-beta T cell proliferation / CD8 receptor binding / endoplasmic reticulum exit site / beta-2-microglobulin binding / TAP binding / protection from natural killer cell mediated cytotoxicity / antigen processing and presentation of endogenous peptide antigen via MHC class I via ER pathway, TAP-independent / antigen processing and presentation of endogenous peptide antigen via MHC class Ib / detection of bacterium / T cell receptor binding / positive regulation of ferrous iron binding / positive regulation of transferrin receptor binding / early endosome lumen / positive regulation of receptor binding / Nef mediated downregulation of MHC class I complex cell surface expression / DAP12 interactions / negative regulation of receptor binding / lumenal side of endoplasmic reticulum membrane / Endosomal/Vacuolar pathway / Antigen Presentation: Folding, assembly and peptide loading of class I MHC / antigen processing and presentation of exogenous protein antigen via MHC class Ib, TAP-dependent / cellular response to iron(III) ion / negative regulation of forebrain neuron differentiation / ER to Golgi transport vesicle membrane / peptide antigen assembly with MHC class I protein complex / response to molecule of bacterial origin / regulation of erythrocyte differentiation / regulation of iron ion transport / MHC class I peptide loading complex / HFE-transferrin receptor complex / T cell mediated cytotoxicity / cellular response to iron ion / antigen processing and presentation of endogenous peptide antigen via MHC class I / positive regulation of T cell cytokine production / MHC class I protein complex / multicellular organismal-level iron ion homeostasis / positive regulation of T cell mediated cytotoxicity / peptide antigen assembly with MHC class II protein complex / negative regulation of neurogenesis / MHC class II protein complex / positive regulation of receptor-mediated endocytosis / cellular response to nicotine / recycling endosome membrane / phagocytic vesicle membrane / specific granule lumen / peptide antigen binding / positive regulation of cellular senescence / antigen processing and presentation of exogenous peptide antigen via MHC class II / Immunoregulatory interactions between a Lymphoid and a non-Lymphoid cell / Interferon gamma signaling / positive regulation of immune response / negative regulation of epithelial cell proliferation / Modulation by Mtb of host immune system / positive regulation of T cell activation / Interferon alpha/beta signaling / positive regulation of type II interferon production / sensory perception of smell / negative regulation of neuron projection development / E3 ubiquitin ligases ubiquitinate target proteins / tertiary granule lumen / DAP12 signaling / MHC class II protein complex binding / late endosome membrane / T cell differentiation in thymus / positive regulation of protein binding / ER-Phagosome pathway / antibacterial humoral response / iron ion transport / T cell receptor signaling pathway / protein refolding / early endosome membrane / protein homotetramerization / intracellular iron ion homeostasis / amyloid fibril formation / learning or memory / defense response to Gram-positive bacterium / immune response / Amyloid fiber formation / lysosomal membrane / endoplasmic reticulum lumen / external side of plasma membrane / Golgi membrane / signaling receptor binding / focal adhesion / innate immune response / Neutrophil degranulation / endoplasmic reticulum membrane / SARS-CoV-2 activates/modulates innate and adaptive immune responses / structural molecule activity / Golgi apparatus / cell surface / endoplasmic reticulum
Similarity search - Function
MHC class I, alpha chain, C-terminal / MHC_I C-terminus / MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein ...MHC class I, alpha chain, C-terminal / MHC_I C-terminus / MHC class I-like antigen recognition-like / Murine Class I Major Histocompatibility Complex, H2-DB; Chain A, domain 1 / MHC class I alpha chain, alpha1 alpha2 domains / Class I Histocompatibility antigen, domains alpha 1 and 2 / Beta-2-Microglobulin / MHC class I-like antigen recognition-like / MHC class I-like antigen recognition-like superfamily / MHC classes I/II-like antigen recognition protein / Immunoglobulin/major histocompatibility complex, conserved site / Immunoglobulins and major histocompatibility complex proteins signature. / Immunoglobulin C-Type / Immunoglobulin C1-set / Immunoglobulin C1-set domain / Ig-like domain profile. / Immunoglobulin-like domain / Immunoglobulin-like domain superfamily / Immunoglobulins / Immunoglobulin-like fold / Immunoglobulin-like / Sandwich / 2-Layer Sandwich / Mainly Beta / Alpha Beta
Similarity search - Domain/homology
HLA class I histocompatibility antigen, A alpha chain / HLA class I histocompatibility antigen, A alpha chain / Beta-2-microglobulin
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / FOURIER SYNTHESIS / Resolution: 3.09 Å
AuthorsHalabelian, L. / Giorgetti, S. / Bellotti, V. / Bolognesi, M. / Ricagno, S.
CitationJournal: J.Biol.Chem. / Year: 2014
Title: Class I Major Histocompatibility Complex, the Trojan Horse for Secretion of Amyloidogenic beta 2-Microglobulin.
Authors: Halabelian, L. / Ricagno, S. / Giorgetti, S. / Santambrogio, C. / Barbiroli, A. / Pellegrino, S. / Achour, A. / Grandori, R. / Marchese, L. / Raimondi, S. / Mangione, P.P. / Esposito, G. / ...Authors: Halabelian, L. / Ricagno, S. / Giorgetti, S. / Santambrogio, C. / Barbiroli, A. / Pellegrino, S. / Achour, A. / Grandori, R. / Marchese, L. / Raimondi, S. / Mangione, P.P. / Esposito, G. / Al-Shawi, R. / Simons, J.P. / Speck, I. / Stoppini, M. / Bolognesi, M. / Bellotti, V.
History
DepositionJun 4, 2013Deposition site: RCSB / Processing site: RCSB
Revision 1.0Dec 25, 2013Provider: repository / Type: Initial release
Revision 1.1Jan 8, 2014Group: Database references
Revision 1.2Feb 26, 2014Group: Database references

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: HLA class I histocompatibility antigen, A-2 alpha chain
B: Beta-2-microglobulin
m: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
C: HLA class I histocompatibility antigen, A-2 alpha chain
D: Beta-2-microglobulin
i: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
E: HLA class I histocompatibility antigen, A-2 alpha chain
F: Beta-2-microglobulin
k: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
G: HLA class I histocompatibility antigen, A-2 alpha chain
H: Beta-2-microglobulin
f: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
I: HLA class I histocompatibility antigen, A-2 alpha chain
J: Beta-2-microglobulin
l: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
K: HLA class I histocompatibility antigen, A-2 alpha chain
L: Beta-2-microglobulin
h: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
M: HLA class I histocompatibility antigen, A-2 alpha chain
N: Beta-2-microglobulin
e: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
O: HLA class I histocompatibility antigen, A-2 alpha chain
P: Beta-2-microglobulin
n: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
Q: HLA class I histocompatibility antigen, A-2 alpha chain
R: Beta-2-microglobulin
p: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
S: HLA class I histocompatibility antigen, A-2 alpha chain
T: Beta-2-microglobulin
o: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
U: HLA class I histocompatibility antigen, A-2 alpha chain
V: Beta-2-microglobulin
c: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
W: HLA class I histocompatibility antigen, A-2 alpha chain
X: Beta-2-microglobulin
g: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
Y: HLA class I histocompatibility antigen, A-2 alpha chain
Z: Beta-2-microglobulin
q: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
a: HLA class I histocompatibility antigen, A-2 alpha chain
b: Beta-2-microglobulin
j: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)632,86592
Polymers629,95942
Non-polymers2,90550
Water99155
1
A: HLA class I histocompatibility antigen, A-2 alpha chain
B: Beta-2-microglobulin
m: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1606
Polymers44,9973
Non-polymers1633
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4720 Å2
ΔGint-35 kcal/mol
Surface area19190 Å2
MethodPISA
2
C: HLA class I histocompatibility antigen, A-2 alpha chain
D: Beta-2-microglobulin
i: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,3448
Polymers44,9973
Non-polymers3475
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5140 Å2
ΔGint-40 kcal/mol
Surface area19210 Å2
MethodPISA
3
E: HLA class I histocompatibility antigen, A-2 alpha chain
F: Beta-2-microglobulin
k: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1606
Polymers44,9973
Non-polymers1633
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4790 Å2
ΔGint-35 kcal/mol
Surface area19040 Å2
MethodPISA
4
G: HLA class I histocompatibility antigen, A-2 alpha chain
H: Beta-2-microglobulin
f: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1606
Polymers44,9973
Non-polymers1633
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4850 Å2
ΔGint-33 kcal/mol
Surface area19330 Å2
MethodPISA
5
I: HLA class I histocompatibility antigen, A-2 alpha chain
J: Beta-2-microglobulin
l: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,2318
Polymers44,9973
Non-polymers2345
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5030 Å2
ΔGint-49 kcal/mol
Surface area19180 Å2
MethodPISA
6
K: HLA class I histocompatibility antigen, A-2 alpha chain
L: Beta-2-microglobulin
h: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,2527
Polymers44,9973
Non-polymers2554
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5060 Å2
ΔGint-35 kcal/mol
Surface area19200 Å2
MethodPISA
7
M: HLA class I histocompatibility antigen, A-2 alpha chain
N: Beta-2-microglobulin
e: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1606
Polymers44,9973
Non-polymers1633
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4780 Å2
ΔGint-36 kcal/mol
Surface area19320 Å2
MethodPISA
8
O: HLA class I histocompatibility antigen, A-2 alpha chain
P: Beta-2-microglobulin
n: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,2527
Polymers44,9973
Non-polymers2554
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5140 Å2
ΔGint-37 kcal/mol
Surface area19170 Å2
MethodPISA
9
Q: HLA class I histocompatibility antigen, A-2 alpha chain
R: Beta-2-microglobulin
p: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1967
Polymers44,9973
Non-polymers1984
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4850 Å2
ΔGint-42 kcal/mol
Surface area19120 Å2
MethodPISA
10
S: HLA class I histocompatibility antigen, A-2 alpha chain
T: Beta-2-microglobulin
o: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,2527
Polymers44,9973
Non-polymers2554
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5090 Å2
ΔGint-36 kcal/mol
Surface area19090 Å2
MethodPISA
11
U: HLA class I histocompatibility antigen, A-2 alpha chain
V: Beta-2-microglobulin
c: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1606
Polymers44,9973
Non-polymers1633
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4700 Å2
ΔGint-38 kcal/mol
Surface area19350 Å2
MethodPISA
12
W: HLA class I histocompatibility antigen, A-2 alpha chain
X: Beta-2-microglobulin
g: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1255
Polymers44,9973
Non-polymers1282
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4580 Å2
ΔGint-29 kcal/mol
Surface area19320 Å2
MethodPISA
13
Y: HLA class I histocompatibility antigen, A-2 alpha chain
Z: Beta-2-microglobulin
q: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,2527
Polymers44,9973
Non-polymers2554
Water362
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4970 Å2
ΔGint-33 kcal/mol
Surface area19180 Å2
MethodPISA
14
a: HLA class I histocompatibility antigen, A-2 alpha chain
b: Beta-2-microglobulin
j: NY-ESO1 DOUBLE MUTANT (1Y, 9V)
hetero molecules


Theoretical massNumber of molelcules
Total (without water)45,1606
Polymers44,9973
Non-polymers1633
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area4860 Å2
ΔGint-35 kcal/mol
Surface area19080 Å2
MethodPISA
Unit cell
Length a, b, c (Å)101.570, 313.360, 314.460
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21C
31E
41G
51I
61K
71M
81O
91Q
101S
111U
121W
131Y
141a
12B
22D
32F
42H
52J
62L
72N
82P
92R
102T
112V
122X
132Z
142b

NCS domain segments:
Dom-IDComponent-IDEns-IDRefine codeAuth asym-IDAuth seq-ID
1115A1 - 276
2115C1 - 276
3115E1 - 276
4115G1 - 276
5115I1 - 276
6115K1 - 276
7115M1 - 276
8115O1 - 276
9115Q1 - 276
10115S1 - 276
11115U1 - 276
12115W1 - 276
13115Y1 - 276
14115a1 - 276
1125B1 - 99
2125D1 - 99
3125F1 - 99
4125H1 - 99
5125J1 - 99
6125L1 - 99
7125N1 - 99
8125P1 - 99
9125R1 - 99
10125T1 - 99
11125V1 - 99
12125X1 - 99
13125Z1 - 99
14125b1 - 99

NCS ensembles :
ID
1
2

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Components

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Protein , 2 types, 28 molecules ACEGIKMOQSUWYaBDFHJLNPRTVXZb

#1: Protein
HLA class I histocompatibility antigen, A-2 alpha chain / MHC class I antigen A*2


Mass: 31951.316 Da / Num. of mol.: 14 / Fragment: UNP RESIDUES 25-300
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: HLA-A, HLAA, HLA_A0201 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: P01892, UniProt: P04439*PLUS
#2: Protein
Beta-2-microglobulin / Beta-2 microglobulin / Beta-2-microglobulin form pI 5.3


Mass: 11879.356 Da / Num. of mol.: 14 / Fragment: UNP RESIDUES 21-119
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: B2M, CDABP0092, HDCMA22P, NM_004048 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 / References: UniProt: P61769

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Protein/peptide , 1 types, 14 molecules mikflhenpocgqj

#3: Protein/peptide
NY-ESO1 DOUBLE MUTANT (1Y, 9V)


Mass: 1166.431 Da / Num. of mol.: 14 / Source method: obtained synthetically

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Non-polymers , 3 types, 105 molecules

#4: Chemical...
ChemComp-CL / CHLORIDE ION / Chloride


Mass: 35.453 Da / Num. of mol.: 30 / Source method: obtained synthetically / Formula: Cl
#5: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 20 / Source method: obtained synthetically / Formula: C3H8O3
#6: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 55 / 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: 3.97 Å3/Da / Density % sol: 69.03 %
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop
Details: 1.9 M ammonium sulphate, 2% PEG 6K, 100 mM Tris-HCl, VAPOR DIFFUSION, SITTING DROP, temperature 293K
PH range: 8.0-8.2

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Data collection

DiffractionMean temperature: 110 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: BM14 / Wavelength: 1.0716 Å
DetectorType: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Apr 5, 2013 / Details: bent collimating mirror and toroid
RadiationMonochromator: Si(111) monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1.0716 Å / Relative weight: 1
Reflection twin
Crystal-IDIDOperatorDomain-IDFraction
11H, K, L10.671
11-H, L, K20.329
ReflectionResolution: 3.09→53.88 Å / Num. all: 182537 / Num. obs: 182537 / % possible obs: 100 % / Redundancy: 5.8 % / Rmerge(I) obs: 0.192 / Net I/σ(I): 9.3
Reflection shellResolution: 3.09→3.27 Å / Redundancy: 5.5 % / Rmerge(I) obs: 0.01015 / Mean I/σ(I) obs: 2.2 / % possible all: 100

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Processing

Software
NameVersionClassification
MxCuBEdata collection
REFMAC5.5.0109refinement
MOSFLMdata reduction
SCALAdata scaling
REFMAC5.5.0109phasing
RefinementMethod to determine structure: FOURIER SYNTHESIS / Resolution: 3.09→53.8 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.896 / SU B: 23.54 / SU ML: 0.197 / Cross valid method: THROUGHOUT / ESU R Free: 0.068 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.20054 9155 5 %RANDOM
Rwork0.17058 ---
obs0.17208 173264 98.82 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parametersBiso mean: 48.226 Å2
Baniso -1Baniso -2Baniso -3
1--29 Å20 Å20 Å2
2--5.71 Å20 Å2
3---23.3 Å2
Refinement stepCycle: LAST / Resolution: 3.09→53.8 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms44422 0 150 55 44627
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0090.02145838
X-RAY DIFFRACTIONr_bond_other_d0.0010.0231410
X-RAY DIFFRACTIONr_angle_refined_deg1.1591.92462204
X-RAY DIFFRACTIONr_angle_other_deg0.772375516
X-RAY DIFFRACTIONr_dihedral_angle_1_deg6.09555348
X-RAY DIFFRACTIONr_dihedral_angle_2_deg31.32723.1432450
X-RAY DIFFRACTIONr_dihedral_angle_3_deg15.895157448
X-RAY DIFFRACTIONr_dihedral_angle_4_deg16.14415392
X-RAY DIFFRACTIONr_chiral_restr0.0680.26314
X-RAY DIFFRACTIONr_gen_planes_refined0.0040.02151324
X-RAY DIFFRACTIONr_gen_planes_other0.0010.0210150
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_it0.481.526866
X-RAY DIFFRACTIONr_mcbond_other0.0571.510822
X-RAY DIFFRACTIONr_mcangle_it0.91243344
X-RAY DIFFRACTIONr_mcangle_other
X-RAY DIFFRACTIONr_scbond_it0.952318972
X-RAY DIFFRACTIONr_scbond_other
X-RAY DIFFRACTIONr_scangle_it1.6684.518860
X-RAY DIFFRACTIONr_scangle_other
X-RAY DIFFRACTIONr_long_range_B_refined
X-RAY DIFFRACTIONr_long_range_B_other
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION

Ens-IDDom-IDAuth asym-IDNumberTypeRms dev position (Å)Weight position
11A1623medium positional0.270.5
11C1623medium positional0.240.5
11E1623medium positional0.310.5
11G1623medium positional0.330.5
11I1623medium positional0.330.5
11K1623medium positional0.250.5
11M1623medium positional0.260.5
11O1623medium positional0.340.5
11Q1623medium positional0.310.5
11S1623medium positional0.330.5
11U1623medium positional0.330.5
11W1623medium positional0.260.5
11Y1623medium positional0.280.5
11a1623medium positional0.30.5
22B586medium positional0.560.5
22D586medium positional0.220.5
22F586medium positional0.240.5
22H586medium positional0.310.5
22G586medium positional0.270.5
22L586medium positional0.230.5
22N586medium positional0.230.5
22P586medium positional0.250.5
22R586medium positional0.20.5
22T586medium positional0.280.5
22V586medium positional0.230.5
22X586medium positional0.260.5
22Z586medium positional0.250.5
22b586medium positional0.310.5
11A2221loose positional0.825
11C2221loose positional0.735
11E2221loose positional0.775
11G2221loose positional0.735
11I2221loose positional0.755
11K2221loose positional0.615
11M2221loose positional0.765
11O2221loose positional0.75
11Q2221loose positional0.725
11S2221loose positional0.775
11U2221loose positional0.755
11W2221loose positional0.75
11Y2221loose positional0.735
11a2221loose positional0.845
22B833loose positional0.895
22D833loose positional0.655
22F833loose positional0.685
22H833loose positional0.765
22G833loose positional0.685
22L833loose positional0.695
22N833loose positional0.715
22P833loose positional0.885
22R833loose positional0.725
22T833loose positional0.835
22V833loose positional0.775
22X833loose positional0.835
22Z833loose positional0.725
22b833loose positional0.745
11A1623medium thermal3.982
11C1623medium thermal5.542
11E1623medium thermal3.972
11G1623medium thermal3.832
11I1623medium thermal4.332
11K1623medium thermal4.092
11M1623medium thermal1.972
11O1623medium thermal3.562
11Q1623medium thermal4.542
11S1623medium thermal4.452
11U1623medium thermal2.992
11W1623medium thermal4.332
11Y1623medium thermal5.592
11a1623medium thermal6.522
22B586medium thermal1.612
22D586medium thermal3.892
22F586medium thermal2.822
22H586medium thermal2.212
22G586medium thermal2.82
22L586medium thermal2.062
22N586medium thermal1.672
22P586medium thermal2.42
22R586medium thermal3.152
22T586medium thermal3.682
22V586medium thermal2.182
22X586medium thermal2.582
22Z586medium thermal2.512
22b586medium thermal4.432
11A2221loose thermal3.5910
11C2221loose thermal5.1710
11E2221loose thermal3.7910
11G2221loose thermal3.6310
11I2221loose thermal4.1710
11K2221loose thermal3.9210
11M2221loose thermal2.0510
11O2221loose thermal3.410
11Q2221loose thermal4.4810
11S2221loose thermal4.2410
11U2221loose thermal2.9610
11W2221loose thermal4.1610
11Y2221loose thermal5.2710
11a2221loose thermal5.9110
22B833loose thermal1.8710
22D833loose thermal3.7510
22F833loose thermal2.7410
22H833loose thermal2.1710
22G833loose thermal2.7310
22L833loose thermal2.2610
22N833loose thermal1.7410
22P833loose thermal2.4910
22R833loose thermal3.0210
22T833loose thermal3.5710
22V833loose thermal2.1810
22X833loose thermal2.5510
22Z833loose thermal2.4510
22b833loose thermal4.310
LS refinement shellResolution: 3.09→3.167 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.258 576 -
Rwork0.204 11059 -
obs--86.27 %
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)
111.06862.32651.00440.6730.43350.73380.00140.02390.0380.04190.0068-0.0281-0.0987-0.0501-0.00830.27540.01480.0520.20240.04320.211945.7865-14.9046-3.6188
20.71620.51410.82930.41360.6911.1798-0.00850.0401-0.0615-0.026-0.0482-0.002-0.016-0.07980.05670.24840.04070.01810.26820.06650.241440.9892-9.7846-10.3463
36.3171-0.23842.6141.3566-1.05771.77-0.106-0.03240.29650.17540.02750.042-0.199-0.05860.07860.28670.07820.03720.20190.03110.215535.938-1.9724-5.6705
40.32670.1175-0.32211.50120.38150.4943-0.0410.0351-0.00040.05150.0905-0.19680.02430.0042-0.04950.28690.0140.00840.26640.02650.236655.5753-12.90198.6587
51.33740.81740.130.77280.11190.10050.0321-0.3062-0.18470.0028-0.0721-0.0034-0.0194-0.09230.040.22530.00310.03460.27860.04420.223435.5853-18.62060.2591
61.8271-0.22020.20190.1446-0.25810.5848-0.0005-0.0359-0.06830.04790.00570.03920.0529-0.0059-0.00520.26690.00930.04310.20660.03040.205740.6679-20.731511.7032
70.9264-0.09950.25240.7613-0.05172.8833-0.13280.0228-0.0105-0.0066-0.06580.0853-0.2013-0.26880.19860.23880.02140.03310.2580.02490.220726.1357-13.2288-2.9207
80.3662-0.1378-0.31020.9390.60460.8283-0.0364-0.0839-0.05610.0783-0.05370.00570.1622-0.06190.090.2758-0.01980.02630.23550.05480.251534.8917-40.6617-21.8963
97.542611.10710.083816.51450.25650.11810.18180.1255-0.06310.2386-0.1545-0.0162-0.1337-0.2261-0.02730.30420.2008-0.00090.478-0.10940.294528.8059-48.014-30.7012
100.378-0.28830.70051.1095-1.70742.8583-0.2103-0.15490.16950.0167-0.0155-0.0769-0.1815-0.16980.22590.21850.0457-0.01630.3005-0.01130.253748.5156-28.3019-16.6912
110.0628-0.0668-0.05450.11150.24863.5467-0.0058-0.02270.01-0.03460.02630.0619-0.1592-0.0064-0.02060.25440.02410.03510.22850.0160.238649.9426-21.6419-19.0915
125.139-2.49081.58772.52670.329811.20870.40580.161-0.0536-0.4119-0.2885-0.17010.0320.085-0.11730.2006-0.05760.03750.18180.0350.228550.3711-24.6905-36.696
130.70810.31692.12560.15711.07077.33030.10550.0738-0.07680.00130.0429-0.0262-0.03040.2143-0.14840.25050.00860.0470.3018-0.02220.255759.4393-28.2619-19.5282
148.23526.161-1.97114.6535-2.141815.1436-0.6042-0.26680.1389-0.5608-0.08340.10430.5602-1.02720.68760.38930.00940.00290.2432-0.04610.29147.3295-32.8902-31.4248
158.8267-0.11121.70360.3533-0.24850.6354-0.1073-0.18330.0708-0.12970.10890.0279-0.0473-0.0767-0.00160.29750.05140.00420.1609-0.02170.240381.9109-48.4028-56.2908
160.82350.53191.02030.37650.57311.63210.01740.0402-0.01440.01390.07080.0239-0.10930.0586-0.08820.27510.00710.02780.20610.00920.237686.7503-40.0732-58.0735
172.98412.70040.15712.8853-0.27380.5191-0.02670.03440.0927-0.17260.00770.0751-0.01750.02370.01890.25490.01930.01880.2187-0.03240.229387.0808-44.9373-66.7254
1811.3273-4.1822-0.21991.5822-0.32724.4299-0.01930.25780.3896-0.0093-0.0719-0.16060.0977-0.2250.09120.2991-0.03250.01350.1488-0.0050.264369.2577-62.4544-60.9403
193.70690.5994-0.06470.13330.07690.37610.0439-0.3312-0.1694-0.0247-0.0153-0.0423-0.0182-0.0301-0.02860.22610.00870.01220.20390.01880.282491.441-53.4043-54.5843
202.24990.48310.07480.4647-0.04420.10460.04-0.1013-0.07060.0296-0.0409-0.00910.0468-0.00540.00080.25170.02890.02610.17930.01620.226586.9915-64.7234-57.3847
210.92530.65530.14715.19712.42761.2885-0.0058-0.03580.0101-0.11460.0738-0.18160.02160.0801-0.0680.22380.01280.00790.2204-0.00190.2267101.5852-48.25-57.8948
220.5919-0.1914-0.45680.2440.01231.4094-0.0315-0.0305-0.0680.05250.07330.05420.04480.0662-0.04180.27370.0224-0.00110.2262-0.00540.23191.4013-42.9472-24.7531
232.3801-1.3146-4.46591.34472.13228.6476-0.1491-0.2912-0.04870.15780.1372-0.06540.23450.64740.01190.23220.0467-0.02030.2782-0.0350.2575102.3756-41.0245-23.4373
243.7392-0.02226.46785.6977-0.44311.22350.5276-0.2055-0.22910.2546-0.1746-0.40930.8651-0.3845-0.3530.17940.00830.07480.2682-0.03370.267471.9639-54.1456-43.1612
251.94781.64-0.00563.39410.47151.4444-0.1947-0.00080.02320.09240.2723-0.08790.05190.0062-0.07750.26120.0414-0.01120.2153-0.01070.208383.4261-35.051-35.9323
260.35150.0413-0.0862.86621.11110.4646-0.08280.02230.0158-0.10810.07350.0596-0.0223-0.00770.00930.26360.00870.0020.23870.00640.194977.8132-37.2423-43.7071
271.43952.04950.99074.60961.22790.72070.046-0.12550.06370.109-0.10530.1289-0.0098-0.15460.05930.21760.03760.0530.2561-0.05380.221371.6518-33.1545-36.5364
280.51520.03791.61961.0631-1.146111.8804-0.411-0.16250.05060.30670.0432-0.1632-0.4275-0.00460.36780.64260.2487-0.03960.2362-0.05850.189576.876-32.9742-29.7706
295.9248-1.40080.4640.6628-0.37980.2569-0.0044-0.19070.13130.0275-0.0131-0.0335-0.02230.02170.01760.2431-0.01570.02910.25460.00460.2264108.6638-21.541132.2219
301.2818-0.65320.33070.842-0.23640.10210.07640.013-0.08830.1623-0.08780.05810.01970.01760.01130.27290.0050.02780.23290.01930.2477113.3763-19.898840.5179
311.23290.45821.93260.21620.61423.3794-0.0283-0.06270.06830.0047-0.0374-0.0051-0.1861-0.12480.06570.2269-0.01220.00790.22710.0070.2499111.9121-11.861233.3393
320.24290.3239-0.13260.65520.16810.68670.00030.00780.02810.04870.02650.11380.040.0304-0.02680.22920.02490.04190.23470.0280.236102.0007-20.005323.6896
333.19180.24181.77570.4784-0.88993.2874-0.024-0.2181-0.1609-0.14910.0249-0.06690.2954-0.1505-0.0010.20310.05310.05330.25050.00610.262128.8705-26.3125.4742
342.02060.5183-0.21991.3278-0.78520.52680.06080.1816-0.0349-0.1614-0.04720.06610.11060.0301-0.01360.24330.01970.04740.2646-0.00280.1894111.7446-19.690614.6228
351.1392-0.3621.06691.7958-2.35483.49640.02540.04280.00720.059-0.1419-0.0293-0.14130.16030.11640.19120.00790.03210.25620.03730.2456128.3112-20.736932.3937
360.59310.2784-0.26211.7864-0.38650.3163-0.00250.06210.0096-0.1259-0.0358-0.03340.0811-0.03080.03830.24310.0330.0090.23230.01880.2284118.2563-53.142938.1284
371.392-3.188-2.385619.4584-6.352315.6135-0.04420.0983-0.1486-0.0252-0.8259-0.401-0.02150.34610.87010.33140.04740.07260.15740.07010.2744123.8652-63.815143.3824
381.4293-0.44571.33270.722-0.52562.79540.01540.23140.0062-0.0336-0.11320.09610.18490.30030.09790.22230.00190.03270.16340.02090.2423105.2303-38.972638.383
390.0596-0.15310.08191.1127-1.34172.0389-0.0685-0.0125-0.01170.05770.0233-0.0606-0.0344-0.04680.04530.24070.00470.02370.22320.01530.2414103.8306-33.968843.5005
404.2201-1.84282.40361.84-3.09375.41960.36650.3273-0.03310.03610.00960.1977-0.1189-0.128-0.37610.3104-0.01910.04910.17540.01720.249102.8323-44.092458.0583
410.1310.1442-0.48551.3999-4.069311.87280.1931-0.0232-0.0412-0.04320.04540.10730.0327-0.0377-0.23850.3007-0.0197-0.00530.17590.02510.316593.6739-38.764540.2311
425.61910.41574.950510.3537-3.42426.8327-0.0436-0.1376-0.490.07350.19470.15620.5316-0.2946-0.15120.3867-0.03810.13850.07210.00230.2519103.3791-48.379447.9814
434.54351.2237-0.01910.3627-0.09830.31010.0531-0.0804-0.1060.0307-0.029-0.02960.0556-0.0114-0.0240.2597-0.00640.02690.1790.01010.333757.9931-87.0342-61.1123
441.17710.5223-0.53110.5047-0.04220.6287-0.030.0677-0.0380.05270.06190.0220.0730.0405-0.03190.25430.0135-0.01620.1977-0.03010.273464.5192-96.4801-62.2931
450.763-0.912-0.68071.9719-0.89154.3176-0.0244-0.03280.02980.14470.02380.00420.0796-0.06620.00060.2369-0.0180.02060.1764-0.02150.295149.0517-83.1667-48.7439
464.1966-0.4002-0.03930.18230.03680.01710.006-0.10540.07490.01280.03460.01850.01790.0234-0.04050.2216-0.00150.01420.2054-0.02860.290667.5888-82.1901-59.8481
471.3599-0.32870.41680.108-0.10190.16220.02460.06110.00420.0293-0.05080.0723-0.0795-0.00430.02620.25620.00550.01460.1951-0.02390.273564.7019-75.6178-55.6087
483.6997-0.9282-0.45240.4457-0.56582.2699-0.1225-0.39230.20740.07450.0987-0.0519-0.1271-0.0180.02380.2852-0.0207-0.01450.1501-0.04410.244663.2819-74.4836-44.6605
492.1203-0.8336-1.59450.78790.45981.47480.00980.00610.07730.10020.1373-0.10890.16290.0315-0.14710.31470.0301-0.04990.2241-0.0370.273477.755-88.458-61.034
500.8844-0.40690.29690.7298-0.58621.0028-0.0704-0.01820.01050.01280.0007-0.0095-0.16210.09150.06970.2885-0.03080.02360.2228-0.0390.225767.2305-71.5582-89.0867
511.46232.8755-2.48836.8345-2.47749.2091-0.1220.0088-0.0147-0.28170.0959-0.05360.30850.15850.02610.35440.01710.05750.25810.00210.260872.5248-68.2718-100.9009
521.23870.1553-0.19690.8002-0.15290.1173-0.0786-0.1468-0.1275-0.08040.0650.1588-0.01540.14560.01370.192-0.0293-0.00670.33220.03690.222254.3332-80.5266-78.2611
530.3017-0.20080.11540.28560.5332.52780.04920.02440.0088-0.0091-0.0155-0.02590.1178-0.0727-0.03370.2416-0.01340.00490.23740.02010.262952.9514-87.6451-77.7129
546.2608-1.6042-0.10281.19372.90910.73820.56570.145-0.1963-0.147-0.1175-0.03530.0663-0.2641-0.44820.1964-0.02280.00070.2271-0.01380.293751.0889-92.4114-94.9274
550.0704-0.2801-0.52192.39674.23287.50670.11350.09540.032-0.0586-0.14150.0242-0.1354-0.39730.0280.25030.05020.01930.38120.12050.259643.3221-81.7268-80.2724
565.96450.938-6.97239.29119.995521.65470.0373-1.06630.8084-0.9671-0.54841.1929-0.9570.6750.51110.47460.0332-0.0030.369-0.06130.416254.0108-81.6758-92.8083
576.9791-2.8499-0.44171.86620.33170.0820.05630.1273-0.02180.0913-0.0857-0.01120.07580.02260.02940.25930.0229-0.00490.27350.02750.163269.6243-26.434734.5952
581.6173-0.36020.30741.5089-0.1370.7427-0.0339-0.0564-0.00170.1238-0.0354-0.01160.03810.00650.06930.2391-0.02180.02710.23090.00610.213362.1121-29.824143.715
590.0526-0.3315-0.03492.31060.37350.2196-0.03840.0240.02890.12640.0031-0.15160.14680.16110.03530.28890.02340.03830.30540.02030.213678.8121-35.890725.0854
601.5367-0.3535-0.26140.4887-0.12150.16760.10380.15660.0877-0.0512-0.07610.01670.0095-0.1064-0.02770.22480.0158-0.00050.25320.00990.229360.3314-25.491628.3745
610.90220.2986-0.06960.3116-0.17320.1169-0.0481-0.05780.0668-0.04910.0278-0.03240.01410.00060.02030.25190.0120.01820.27180.0020.179263.1782-26.611620.9481
620.57220.1671-0.36361.67450.66721.0355-0.05670.2694-0.06750.0060.0898-0.06110.1414-0.134-0.03310.2655-0.012-0.01970.23930.02560.193364.6075-35.992715.3688
631.579-0.5512-0.36653.00052.02051.4243-0.0013-0.04440.05110.0185-0.08370.03850.0075-0.15610.0850.25450.00810.00830.23520.02510.21650.1228-26.991534.7118
640.59160.37160.14821.6385-0.35820.2295-0.02440.0704-0.0579-0.16540.00290.075-0.0265-0.01650.02150.27220.04210.00570.2663-0.05510.218560.73175.859831.1537
658.53561.541511.86280.27942.143816.49690.2062-0.0668-0.20380.02960.028-0.02010.1893-0.0644-0.23420.2954-0.05960.01620.3255-0.06220.330555.260117.809933.2762
660.9491-0.68710.07030.64720.39281.403-0.14620.10050.02090.0705-0.10390.0381-0.0606-0.01150.25010.2296-0.03310.03470.1633-0.0290.270873.4454-7.885435.0074
670.53910.28950.04871.89131.45531.18950.0054-0.03590.01340.1394-0.0197-0.00640.0831-0.02360.01430.23730.00250.0020.21480.01540.242174.7141-11.523341.0685
689.72245.30593.27864.42112.22961.2506-0.042-0.10240.31820.0236-0.0564-0.0716-0.0104-0.0370.09850.28450.0238-0.01690.219-0.03120.245576.26652.31752.6656
690.0347-0.2076-0.13542.39341.60351.07990.0534-0.03820.0458-0.0111-0.0036-0.1496-0.0193-0.0195-0.04980.2379-0.0017-0.01340.27280.00230.321483.9418-8.667537.1754
707.3197-4.98160.25154.34631.03061.56240.2950.28490.5876-0.4784-0.1676-0.4799-0.41910.0482-0.12740.2717-0.05350.06770.11550.01110.291179.42340.483639.4144
713.5233-0.0160.87170.03180.10511.06020.0198-0.0156-0.0198-0.0415-0.05940.0163-0.04770.02460.03970.25390.01580.00750.25840.01240.215881.8045-27.9097-108.4513
721.1868-0.09430.98691.12150.25380.9281-0.0901-0.04930.06840.1190.0002-0.0233-0.0629-0.0460.08990.23410.00430.00120.26110.02550.22686.5873-21.5703-102.87
732.2931.78961.6322.22582.05881.9208-0.0004-0.01160.1904-0.1662-0.11810.0859-0.1968-0.07750.11860.26040.0066-0.02810.23450.05240.22887.3571-17.6707-111.9003
741.39980.2286-0.85980.0613-0.16840.5680.05440.1867-0.1080.0426-0.03340.0201-0.0632-0.0565-0.02090.26810.0394-0.01860.249-0.06210.253774.45-31.8244-117.9382
755.35240.70522.92010.10690.34631.7007-0.0113-0.1618-0.132-0.0486-0.0329-0.05350.1096-0.0440.04420.25740.05670.00180.2690.02440.252999.6116-35.6275-111.5822
761.85350.47820.53131.03930.19351.1196-0.01540.2857-0.1454-0.1534-0.0455-0.0141-0.010.1270.06090.26030.07770.02440.2779-0.0490.188287.9276-35.7367-123.4538
771.5227-1.96170.54043.182-0.47563.29340.0335-0.11090.1902-0.0636-0.0006-0.0703-0.32760.239-0.03290.21650.00210.00010.26320.02770.207103.1517-25.7947-103.1033
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1650.3408-0.11260.18141.4607-0.99020.7227-0.0330.0845-0.0012-0.12420.0574-0.00230.03940.0331-0.02450.3130.00510.01170.23190.02980.217449.813265.3038-31.0317
1663.66922.4684-0.78598.1886-1.32090.2662-0.1617-0.0668-0.30060.25110.134-0.029-0.0229-0.02280.02770.27310.03820.04870.22210.0850.212151.167848.805-23.7988
1670.99681.08970.17613.5605-1.36651.0580.08410.0569-0.07220.1381-0.1148-0.1188-0.01630.13990.03070.2593-0.00580.05260.2510.04140.249359.596166.8163-24.9632
16818.80971.6298-0.687811.1582-1.67550.2673-0.08720.0186-0.29640.70930.09140.0034-0.0690.0018-0.00420.30510.038-0.0140.23710.04080.192748.570256.8254-17.145
1696.37780.5169-1.11850.10130.1361.4045-0.01570.0025-0.20060.0499-0.0231-0.0269-0.102-0.02080.03880.329-0.03280.02030.16520.03650.329483.87776.9979-36.824
1700.94860.0447-1.55320.025-0.11082.75150.02880.1037-0.00980.0064-0.0240.07010.00550.0439-0.00480.2778-0.03240.00750.25770.00010.279188.301368.7415-39.1718
1711.9409-2.08291.39932.2398-1.47041.2393-0.1776-0.12080.0590.20450.1723-0.0733-0.04050.17530.00530.30560.00520.00210.3589-0.02870.278393.791765.5051-31.0667
1720.26290.5485-0.63111.2213-1.42861.7717-0.0042-0.02470.0460.06090.06480.10360.0635-0.1774-0.06070.372-0.0049-0.00410.2263-0.03830.277274.787283.0895-25.4497
1731.1387-0.2564-0.35680.2951-0.19450.6311-0.1538-0.03180.08960.14870.0295-0.0252-0.16090.12550.12430.3317-0.0867-0.03880.1919-0.02870.299292.377387.768-30.6726
1741.84232.02861.30222.42451.9435.49760.02220.175-0.01020.16640.1-0.1476-0.02910.5516-0.12220.2085-0.0647-0.07170.36960.07480.2757105.186271.585-42.2929
1750.7923-0.42860.40160.7773-0.98871.70570.0653-0.1514-0.05190.0101-0.02380.0408-0.0517-0.0038-0.04150.2266-0.03050.04490.2197-0.02080.242891.005686.5138-68.5753
1761.05820.54980.01650.42310.15310.4889-0.0511-0.10180.0140.0643-0.0113-0.0162-0.10790.04160.06240.2574-0.03520.03830.2035-0.02490.240393.404885.3386-66.6811
1772.4365.97150.771716.26134.76045.3491-0.18130.0001-0.1122-0.12220.1646-0.24350.6170.34050.01670.26550.0394-0.01770.2825-0.040.239597.502186.557-79.6554
1780.1068-0.13390.22530.68870.38652.1058-0.00150.05270.02110.0294-0.0106-0.0264-0.1351-0.10610.01210.2455-0.09340.03640.23990.01160.2679.634779.2867-54.8843
1790.2747-0.2770.17490.80520.79112.0061-0.03570.0018-0.00990.00180.019-0.0618-0.0408-0.02230.01670.2604-0.07510.02730.2340.01620.267278.435372.6577-52.638
1802.29010.4993-2.90532.15732.19187.6955-0.03040.2044-0.0361-0.33780.2805-0.1578-0.3733-0.1204-0.25010.3004-0.08430.03780.33790.05430.262476.83464.1172-68.3607
1810.01540.09970.29320.80152.37747.0757-0.00130.02630.01610.15260.0534-0.00630.41290.1092-0.05210.2853-0.02840.02160.2960.02240.300469.142377.008-54.3591
1822.08121.1738-1.66730.7662-0.9715.28520.1160.31210.3281-0.05290.08130.1103-0.214-0.1975-0.19730.3329-0.00120.01490.27920.09190.251673.821276.374-64.0802
1831.0368-0.4151-0.52280.6938-0.45921.1248-0.0462-0.0123-0.1111-0.04110.01750.03030.1363-0.01360.02870.28260.0091-0.03040.2803-0.08380.212885.113835.4780.971
1840.9504-0.2484-0.52731.3809-0.29920.504-0.1924-0.0684-0.0536-0.17880.0838-0.07150.0592-0.02030.10860.32770.0181-0.02770.27570.00840.213989.413232.0473-7.1189
1850.2659-0.5386-0.30892.42712.23242.3599-0.095-0.08770.02980.14620.0749-0.0750.19160.040.02010.35380.05020.08370.25790.01320.210695.215323.5305-5.0488
1862.3243-2.8032-0.40243.6750.5120.0736-0.1986-0.387-0.15810.21090.16610.08560.03150.02710.03260.32580.07320.01380.47810.02620.161576.935430.302112.4841
1876.0699-0.1043-2.27871.0464-0.18880.9619-0.1824-0.0310.03170.07350.1126-0.1346-0.05860.00950.06990.2638-0.0229-0.06420.3148-0.07720.171794.689338.45684.8474
1880.85840.3925-0.3390.273-0.25980.3251-0.1223-0.07760.03350.11490.0117-0.0544-0.09530.03650.11060.36310.102-0.08340.4183-0.08280.174191.386637.761516.7919
1890.8818-0.2906-0.47421.1349-1.67214.853-0.017-0.06750.19120.01390.0116-0.07350.140.28370.00540.28760.0052-0.01260.24950.0030.2574104.78834.2968-0.3318
1900.59720.18220.25770.7329-0.23710.5135-0.0457-0.08480.05140.06780.0122-0.0932-0.0981-0.00230.03340.3177-0.0382-0.02730.2538-0.02010.237494.179265.0563-11.5085
1913.22982.7357.45966.8317.484817.7868-0.12810.35570.5547-0.7268-0.8531-0.5394-0.07980.43950.98120.52340.04820.08020.39360.25980.413299.478175.0685-18.565
1920.43210.2415-0.10030.4021-0.81393.2904-0.0845-0.0742-0.07560.0703-0.0549-0.1678-0.080.09850.13940.2752-0.0044-0.0030.22190.01040.268382.261850.6927-13.0921
1931.721-0.69281.96420.582-1.07452.516-0.059-0.25790.0464-0.15220.20270.18930.1189-0.4435-0.14370.30840.0017-0.03130.33250.0390.192872.445745.9427-12.4437
1941.1608-0.8473-0.40080.8931-0.361.8868-0.0027-0.1414-0.0297-0.05870.14610.02170.08870.1014-0.14340.3334-0.0026-0.02780.2563-0.0310.229481.450742.6573-8.6352
1952.6277-3.0255-1.041910.0257-4.25848.5179-0.02050.06610.06410.10360.0872-0.1928-0.3175-0.2289-0.06670.2322-0.0398-0.02910.24050.04520.239377.760552.6315-28.6162
1960.1429-0.0024-0.00160.0052-0.00440.04680.0047-0.09240.06650.00760.00080.0343-0.12350.025-0.00550.3469-0.0086-0.00180.27240.02020.29973.151653.7373-13.225
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A1 - 19
2X-RAY DIFFRACTION2A20 - 52
3X-RAY DIFFRACTION3A53 - 71
4X-RAY DIFFRACTION4A72 - 90
5X-RAY DIFFRACTION5A91 - 108
6X-RAY DIFFRACTION6A109 - 153
7X-RAY DIFFRACTION7A154 - 181
8X-RAY DIFFRACTION8A182 - 272
9X-RAY DIFFRACTION9A273 - 276
10X-RAY DIFFRACTION10B0 - 15
11X-RAY DIFFRACTION11B16 - 68
12X-RAY DIFFRACTION12B69 - 77
13X-RAY DIFFRACTION13B78 - 94
14X-RAY DIFFRACTION14B95 - 99
15X-RAY DIFFRACTION15C1 - 19
16X-RAY DIFFRACTION16C20 - 52
17X-RAY DIFFRACTION17C53 - 80
18X-RAY DIFFRACTION18C81 - 89
19X-RAY DIFFRACTION19C90 - 108
20X-RAY DIFFRACTION20C109 - 153
21X-RAY DIFFRACTION21C154 - 181
22X-RAY DIFFRACTION22C182 - 263
23X-RAY DIFFRACTION23C264 - 276
24X-RAY DIFFRACTION24D0 - 5
25X-RAY DIFFRACTION25D6 - 15
26X-RAY DIFFRACTION26D16 - 68
27X-RAY DIFFRACTION27D69 - 91
28X-RAY DIFFRACTION28D92 - 99
29X-RAY DIFFRACTION29E1 - 19
30X-RAY DIFFRACTION30E20 - 52
31X-RAY DIFFRACTION31E53 - 84
32X-RAY DIFFRACTION32E85 - 100
33X-RAY DIFFRACTION33E101 - 114
34X-RAY DIFFRACTION34E115 - 153
35X-RAY DIFFRACTION35E154 - 181
36X-RAY DIFFRACTION36E182 - 272
37X-RAY DIFFRACTION37E273 - 276
38X-RAY DIFFRACTION38F0 - 15
39X-RAY DIFFRACTION39F16 - 68
40X-RAY DIFFRACTION40F69 - 77
41X-RAY DIFFRACTION41F78 - 92
42X-RAY DIFFRACTION42F93 - 99
43X-RAY DIFFRACTION43G1 - 19
44X-RAY DIFFRACTION44G20 - 71
45X-RAY DIFFRACTION45G72 - 89
46X-RAY DIFFRACTION46G90 - 108
47X-RAY DIFFRACTION47G109 - 129
48X-RAY DIFFRACTION48G130 - 153
49X-RAY DIFFRACTION49G154 - 181
50X-RAY DIFFRACTION50G182 - 272
51X-RAY DIFFRACTION51G273 - 276
52X-RAY DIFFRACTION52H0 - 15
53X-RAY DIFFRACTION53H16 - 68
54X-RAY DIFFRACTION54H69 - 77
55X-RAY DIFFRACTION55H78 - 94
56X-RAY DIFFRACTION56H95 - 99
57X-RAY DIFFRACTION57I1 - 28
58X-RAY DIFFRACTION58I29 - 71
59X-RAY DIFFRACTION59I72 - 89
60X-RAY DIFFRACTION60I90 - 108
61X-RAY DIFFRACTION61I109 - 129
62X-RAY DIFFRACTION62I130 - 153
63X-RAY DIFFRACTION63I154 - 181
64X-RAY DIFFRACTION64I182 - 272
65X-RAY DIFFRACTION65I273 - 276
66X-RAY DIFFRACTION66J0 - 15
67X-RAY DIFFRACTION67J16 - 68
68X-RAY DIFFRACTION68J69 - 77
69X-RAY DIFFRACTION69J78 - 88
70X-RAY DIFFRACTION70J89 - 99
71X-RAY DIFFRACTION71K1 - 19
72X-RAY DIFFRACTION72K20 - 52
73X-RAY DIFFRACTION73K53 - 80
74X-RAY DIFFRACTION74K81 - 100
75X-RAY DIFFRACTION75K101 - 116
76X-RAY DIFFRACTION76K117 - 162
77X-RAY DIFFRACTION77K163 - 181
78X-RAY DIFFRACTION78K182 - 247
79X-RAY DIFFRACTION79K248 - 276
80X-RAY DIFFRACTION80L0 - 15
81X-RAY DIFFRACTION81L16 - 68
82X-RAY DIFFRACTION82L69 - 77
83X-RAY DIFFRACTION83L78 - 94
84X-RAY DIFFRACTION84L95 - 99
85X-RAY DIFFRACTION85M1 - 27
86X-RAY DIFFRACTION86M28 - 70
87X-RAY DIFFRACTION87M71 - 89
88X-RAY DIFFRACTION88M90 - 110
89X-RAY DIFFRACTION89M111 - 132
90X-RAY DIFFRACTION90M133 - 158
91X-RAY DIFFRACTION91M159 - 181
92X-RAY DIFFRACTION92M182 - 272
93X-RAY DIFFRACTION93M273 - 276
94X-RAY DIFFRACTION94N0 - 15
95X-RAY DIFFRACTION95N16 - 67
96X-RAY DIFFRACTION96N68 - 77
97X-RAY DIFFRACTION97N78 - 94
98X-RAY DIFFRACTION98N95 - 99
99X-RAY DIFFRACTION99O1 - 19
100X-RAY DIFFRACTION100O20 - 52
101X-RAY DIFFRACTION101O53 - 80
102X-RAY DIFFRACTION102O81 - 100
103X-RAY DIFFRACTION103O101 - 114
104X-RAY DIFFRACTION104O115 - 153
105X-RAY DIFFRACTION105O154 - 181
106X-RAY DIFFRACTION106O182 - 272
107X-RAY DIFFRACTION107O273 - 276
108X-RAY DIFFRACTION108P0 - 15
109X-RAY DIFFRACTION109P16 - 68
110X-RAY DIFFRACTION110P69 - 77
111X-RAY DIFFRACTION111P78 - 94
112X-RAY DIFFRACTION112P95 - 99
113X-RAY DIFFRACTION113Q1 - 20
114X-RAY DIFFRACTION114Q21 - 52
115X-RAY DIFFRACTION115Q53 - 70
116X-RAY DIFFRACTION116Q71 - 90
117X-RAY DIFFRACTION117Q91 - 108
118X-RAY DIFFRACTION118Q109 - 153
119X-RAY DIFFRACTION119Q154 - 181
120X-RAY DIFFRACTION120Q182 - 263
121X-RAY DIFFRACTION121Q264 - 276
122X-RAY DIFFRACTION122R0 - 15
123X-RAY DIFFRACTION123R16 - 68
124X-RAY DIFFRACTION124R69 - 77
125X-RAY DIFFRACTION125R78 - 92
126X-RAY DIFFRACTION126R93 - 99
127X-RAY DIFFRACTION127S1 - 19
128X-RAY DIFFRACTION128S20 - 52
129X-RAY DIFFRACTION129S53 - 84
130X-RAY DIFFRACTION130S85 - 99
131X-RAY DIFFRACTION131S100 - 116
132X-RAY DIFFRACTION132S117 - 179
133X-RAY DIFFRACTION133S180 - 203
134X-RAY DIFFRACTION134S204 - 272
135X-RAY DIFFRACTION135S273 - 276
136X-RAY DIFFRACTION136T0 - 15
137X-RAY DIFFRACTION137T16 - 68
138X-RAY DIFFRACTION138T69 - 77
139X-RAY DIFFRACTION139T78 - 94
140X-RAY DIFFRACTION140T95 - 99
141X-RAY DIFFRACTION141U1 - 19
142X-RAY DIFFRACTION142U20 - 65
143X-RAY DIFFRACTION143U66 - 90
144X-RAY DIFFRACTION144U91 - 108
145X-RAY DIFFRACTION145U109 - 128
146X-RAY DIFFRACTION146U129 - 153
147X-RAY DIFFRACTION147U154 - 181
148X-RAY DIFFRACTION148U182 - 272
149X-RAY DIFFRACTION149U273 - 276
150X-RAY DIFFRACTION150V0 - 15
151X-RAY DIFFRACTION151V16 - 68
152X-RAY DIFFRACTION152V69 - 77
153X-RAY DIFFRACTION153V78 - 88
154X-RAY DIFFRACTION154V89 - 99
155X-RAY DIFFRACTION155W1 - 19
156X-RAY DIFFRACTION156W20 - 52
157X-RAY DIFFRACTION157W53 - 65
158X-RAY DIFFRACTION158W66 - 89
159X-RAY DIFFRACTION159W90 - 108
160X-RAY DIFFRACTION160W109 - 153
161X-RAY DIFFRACTION161W154 - 181
162X-RAY DIFFRACTION162W182 - 272
163X-RAY DIFFRACTION163W273 - 276
164X-RAY DIFFRACTION164X0 - 15
165X-RAY DIFFRACTION165X16 - 68
166X-RAY DIFFRACTION166X69 - 77
167X-RAY DIFFRACTION167X78 - 94
168X-RAY DIFFRACTION168X95 - 99
169X-RAY DIFFRACTION169Y1 - 19
170X-RAY DIFFRACTION170Y20 - 52
171X-RAY DIFFRACTION171Y53 - 71
172X-RAY DIFFRACTION172Y72 - 90
173X-RAY DIFFRACTION173Y91 - 165
174X-RAY DIFFRACTION174Y166 - 181
175X-RAY DIFFRACTION175Y182 - 229
176X-RAY DIFFRACTION176Y230 - 272
177X-RAY DIFFRACTION177Y273 - 276
178X-RAY DIFFRACTION178Z0 - 15
179X-RAY DIFFRACTION179Z16 - 68
180X-RAY DIFFRACTION180Z69 - 77
181X-RAY DIFFRACTION181Z78 - 88
182X-RAY DIFFRACTION182Z89 - 99
183X-RAY DIFFRACTION183a1 - 19
184X-RAY DIFFRACTION184a20 - 52
185X-RAY DIFFRACTION185a53 - 70
186X-RAY DIFFRACTION186a71 - 89
187X-RAY DIFFRACTION187a90 - 108
188X-RAY DIFFRACTION188a109 - 153
189X-RAY DIFFRACTION189a154 - 181
190X-RAY DIFFRACTION190a182 - 272
191X-RAY DIFFRACTION191a273 - 276
192X-RAY DIFFRACTION192b0 - 30
193X-RAY DIFFRACTION193b31 - 44
194X-RAY DIFFRACTION194b45 - 68
195X-RAY DIFFRACTION195b69 - 77
196X-RAY DIFFRACTION196b78 - 99

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