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- PDB-3gok: Binding site mapping of protein ligands -

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Basic information

Entry
Database: PDB / ID: 3gok
TitleBinding site mapping of protein ligands
ComponentsMAP kinase-activated protein kinase 2
KeywordsTRANSFERASE / MK2 / MAPKAP kinase 2 / Isotope labelling / insect cell expression / ATP-binding / Kinase / Nucleotide-binding / Phosphoprotein / Serine/threonine-protein kinase
Function / homology
Function and homology information


macropinocytosis / CREB phosphorylation / calcium-dependent protein serine/threonine kinase activity / Tristetraprolin (TTP, ZFP36) binds and destabilizes mRNA / Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA / leukotriene metabolic process / Synthesis of Leukotrienes (LT) and Eoxins (EX) / regulation of tumor necrosis factor production / calmodulin-dependent protein kinase activity / mitogen-activated protein kinase binding ...macropinocytosis / CREB phosphorylation / calcium-dependent protein serine/threonine kinase activity / Tristetraprolin (TTP, ZFP36) binds and destabilizes mRNA / Butyrate Response Factor 1 (BRF1) binds and destabilizes mRNA / leukotriene metabolic process / Synthesis of Leukotrienes (LT) and Eoxins (EX) / regulation of tumor necrosis factor production / calmodulin-dependent protein kinase activity / mitogen-activated protein kinase binding / positive regulation of macrophage cytokine production / regulation of interleukin-6 production / toll-like receptor signaling pathway / 3'-UTR-mediated mRNA stabilization / p38MAPK cascade / inner ear development / regulation of cellular response to heat / Regulation of HSF1-mediated heat shock response / vascular endothelial growth factor receptor signaling pathway / cellular response to vascular endothelial growth factor stimulus / regulation of mRNA stability / p38MAPK events / response to cytokine / activated TAK1 mediates p38 MAPK activation / VEGFA-VEGFR2 Pathway / positive regulation of tumor necrosis factor production / MAPK cascade / Oxidative Stress Induced Senescence / response to lipopolysaccharide / calmodulin binding / non-specific serine/threonine protein kinase / peptidyl-serine phosphorylation / intracellular signal transduction / protein kinase activity / inflammatory response / protein autophosphorylation / centrosome / protein serine kinase activity / cellular response to DNA damage stimulus / protein serine/threonine kinase activity / protein phosphorylation / extracellular exosome / nucleoplasm / ATP binding / nucleus / cytosol / cytoplasm
Similarity search - Function
MAP kinase activated protein kinase, C-terminal / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Phosphorylase Kinase; domain 1 / Protein kinase domain / Phosphorylase Kinase; domain 1 / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site ...MAP kinase activated protein kinase, C-terminal / Serine/threonine-protein kinase, active site / Serine/Threonine protein kinases active-site signature. / Transferase(Phosphotransferase) domain 1 / Transferase(Phosphotransferase); domain 1 / Phosphorylase Kinase; domain 1 / Protein kinase domain / Phosphorylase Kinase; domain 1 / Serine/Threonine protein kinases, catalytic domain / Protein kinase, ATP binding site / Protein kinases ATP-binding region signature. / Protein kinase domain profile. / Protein kinase domain / Protein kinase-like domain superfamily / 2-Layer Sandwich / Orthogonal Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Chem-P4O / MAP kinase-activated protein kinase 2
Similarity search - Component
Biological speciesHomo sapiens (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
AuthorsScheich, C.
CitationJournal: To be published
Title: Binding site mapping of protein ligands
Authors: Scheich, C. / Smith, M.A. / Barker, J.D. / Kahmann, J. / Hesterkamp, T. / Schade, M.
History
DepositionMar 19, 2009Deposition site: RCSB / Processing site: RCSB
Revision 1.0Mar 2, 2010Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Advisory / Version format compliance

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: MAP kinase-activated protein kinase 2
B: MAP kinase-activated protein kinase 2
C: MAP kinase-activated protein kinase 2
D: MAP kinase-activated protein kinase 2
E: MAP kinase-activated protein kinase 2
F: MAP kinase-activated protein kinase 2
G: MAP kinase-activated protein kinase 2
H: MAP kinase-activated protein kinase 2
I: MAP kinase-activated protein kinase 2
J: MAP kinase-activated protein kinase 2
K: MAP kinase-activated protein kinase 2
L: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)464,02324
Polymers459,93912
Non-polymers4,08512
Water1,15364
1


  • Idetical with deposited unit
  • defined by software
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area47010 Å2
ΔGint-140 kcal/mol
Surface area148720 Å2
MethodPISA
2
A: MAP kinase-activated protein kinase 2
B: MAP kinase-activated protein kinase 2
C: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)116,0066
Polymers114,9853
Non-polymers1,0213
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7770 Å2
ΔGint-15 kcal/mol
Surface area41260 Å2
MethodPISA
3
D: MAP kinase-activated protein kinase 2
E: MAP kinase-activated protein kinase 2
F: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)116,0066
Polymers114,9853
Non-polymers1,0213
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7240 Å2
ΔGint-10 kcal/mol
Surface area41480 Å2
MethodPISA
4
G: MAP kinase-activated protein kinase 2
H: MAP kinase-activated protein kinase 2
I: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)116,0066
Polymers114,9853
Non-polymers1,0213
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7670 Å2
ΔGint-15 kcal/mol
Surface area41550 Å2
MethodPISA
5
J: MAP kinase-activated protein kinase 2
K: MAP kinase-activated protein kinase 2
L: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)116,0066
Polymers114,9853
Non-polymers1,0213
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area7380 Å2
ΔGint-13 kcal/mol
Surface area41360 Å2
MethodPISA
6
A: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
B: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
C: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
D: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
E: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
11
F: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
12
G: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
13
H: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
14
I: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
15
J: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
16
K: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
17
L: MAP kinase-activated protein kinase 2
hetero molecules


Theoretical massNumber of molelcules
Total (without water)38,6692
Polymers38,3281
Non-polymers3401
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)140.208, 183.192, 217.656
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
21B
31C
41D
51E
61F
71G
81H
91I
101J
111K
121L

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Components

#1: Protein
MAP kinase-activated protein kinase 2 / MAPK-activated protein kinase 2 / MAPKAP kinase 2 / MAPKAPK-2 / MK2


Mass: 38328.238 Da / Num. of mol.: 12 / Fragment: Protein kinase domain
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: 9261, MAPKAPK2 / Production host: Spodoptera frugiperda (fall armyworm) / Strain (production host): sf21
References: UniProt: P49137, non-specific serine/threonine protein kinase
#2: Chemical
ChemComp-P4O / 2-(2-QUINOLIN-3-YLPYRIDIN-4-YL)-1,5,6,7-TETRAHYDRO-4H-PYRROLO[3,2-C]PYRIDIN-4-ONE


Mass: 340.378 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C21H16N4O
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 64 / 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: 3.04 Å3/Da / Density % sol: 59.52 %
Crystal growTemperature: 273 K / Method: vapor diffusion, sitting drop / pH: 4.2
Details: 40% ethanol, 5% PEG1000, 100mM phosphate-citrate, pH 4.2, VAPOR DIFFUSION, SITTING DROP, temperature 273K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.972 Å
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Aug 1, 2008
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.972 Å / Relative weight: 1
ReflectionResolution: 3.2→46.73 Å / Num. all: 129778 / Num. obs: 91154 / % possible obs: 99.3 % / Observed criterion σ(F): 2 / Observed criterion σ(I): 2 / Redundancy: 4.02 % / Rmerge(I) obs: 0.173 / Rsym value: 0.173
Reflection shellResolution: 3.2→3.31 Å / Redundancy: 3.99 % / Rmerge(I) obs: 0.63 / Mean I/σ(I) obs: 1.2 / Rsym value: 0.012 / % possible all: 100

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Processing

Software
NameVersionClassification
DNAdata collection
PHASERphasing
REFMAC5.1refinement
CrystalCleardata reduction
CrystalCleardata scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB entry 2JBP
Resolution: 3.2→46.73 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.909 / SU B: 52.631 / SU ML: 0.387 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R Free: 0.477 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.25817 4642 5 %RANDOM
Rwork0.23807 ---
obs0.23909 88052 99.76 %-
all-92915 --
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parametersBiso mean: 65.458 Å2
Baniso -1Baniso -2Baniso -3
1--0.24 Å20 Å20 Å2
2--0.46 Å20 Å2
3----0.22 Å2
Refinement stepCycle: LAST / Resolution: 3.2→46.73 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms27956 0 312 64 28332
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0150.02228923
X-RAY DIFFRACTIONr_bond_other_d
X-RAY DIFFRACTIONr_angle_refined_deg1.6081.98139010
X-RAY DIFFRACTIONr_angle_other_deg
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.50253390
X-RAY DIFFRACTIONr_dihedral_angle_2_deg39.8723.7371295
X-RAY DIFFRACTIONr_dihedral_angle_3_deg19.718155402
X-RAY DIFFRACTIONr_dihedral_angle_4_deg19.82815204
X-RAY DIFFRACTIONr_chiral_restr0.0910.24204
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.02121464
X-RAY DIFFRACTIONr_gen_planes_other
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_it0.7411.517134
X-RAY DIFFRACTIONr_mcbond_other
X-RAY DIFFRACTIONr_mcangle_it1.43227834
X-RAY DIFFRACTIONr_scbond_it1.499311789
X-RAY DIFFRACTIONr_scangle_it2.7254.511176
X-RAY DIFFRACTIONr_rigid_bond_restr
X-RAY DIFFRACTIONr_sphericity_free
X-RAY DIFFRACTIONr_sphericity_bonded
Refine LS restraints NCS

Dom-ID: 1 / Ens-ID: 1 / Refine-ID: X-RAY DIFFRACTION

Auth asym-IDNumberTypeRms dev position (Å)Weight position
A1120tight positional0.050.05
B1120tight positional0.050.05
C1120tight positional0.050.05
D1120tight positional0.050.05
E1120tight positional0.040.05
F1120tight positional0.060.05
G1120tight positional0.050.05
H1120tight positional0.040.05
I1120tight positional0.050.05
J1120tight positional0.040.05
K1120tight positional0.050.05
L1120tight positional0.050.05
A1158medium positional0.070.5
B1158medium positional0.070.5
C1158medium positional0.080.5
D1158medium positional0.080.5
E1158medium positional0.070.5
F1158medium positional0.090.5
G1158medium positional0.080.5
H1158medium positional0.060.5
I1158medium positional0.090.5
J1158medium positional0.070.5
K1158medium positional0.060.5
L1158medium positional0.080.5
A1120tight thermal0.090.5
B1120tight thermal0.070.5
C1120tight thermal0.080.5
D1120tight thermal0.070.5
E1120tight thermal0.060.5
F1120tight thermal0.080.5
G1120tight thermal0.080.5
H1120tight thermal0.060.5
I1120tight thermal0.070.5
J1120tight thermal0.080.5
K1120tight thermal0.070.5
L1120tight thermal0.070.5
A1158medium thermal0.092
B1158medium thermal0.082
C1158medium thermal0.092
D1158medium thermal0.092
E1158medium thermal0.072
F1158medium thermal0.092
G1158medium thermal0.082
H1158medium thermal0.072
I1158medium thermal0.072
J1158medium thermal0.092
K1158medium thermal0.072
L1158medium thermal0.082
LS refinement shellResolution: 3.2→3.283 Å / Total num. of bins used: 20
RfactorNum. reflection% reflection
Rfree0.352 313 -
Rwork0.353 6432 -
obs--99.94 %
Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
12.21950.2426-0.41981.8126-1.27123.9275-0.0198-0.0653-0.05950.04410.03770.02020.0353-0.0045-0.01780.2385-0.0199-0.01490.2186-0.03470.2741-4.012150.895213.6268
23.25141.27010.78262.0470.35611.5313-0.03960.11620.1161-0.13580.06260.0256-0.08360.0362-0.02310.1640.0450.03370.1713-0.01540.13127.872256.481219.4995
30.4641-0.00590.67970.282-0.27216.1418-0.03210.4152-0.1789-0.4235-0.02650.02020.5472-0.48640.05860.6448-0.03850.0110.6833-0.06880.546718.81741.155836.6509
42.73230.61470.00732.7741-1.59362.7390.03010.16920.0135-0.2188-0.0231-0.2365-0.01430.1984-0.00690.1591-0.0057-0.02390.2056-0.01030.190228.228860.227221.8813
54.66921.22441.08729.17070.59472.0879-0.0086-0.0085-0.829-0.13250.0047-0.16030.76310.02420.00390.62810.00610.00450.6446-0.00270.618224.663761.7313.7157
61.29680.5097-0.49852.5974-1.08471.7508-0.0297-0.1686-0.02090.2250.01510.17380.0472-0.08020.01460.2250.0112-0.03230.3035-0.02040.251726.533432.536866.5482
73.44420.0871-1.90212.1766-0.26373.498-0.00390.05660.0265-0.15610.1445-0.2899-0.00560.3957-0.14050.25690.0318-0.08760.23910.06990.35833.066537.545757.2776
80.0984-0.0751-0.13430.20520.0470.21570.0720.2474-0.0913-0.049-0.0860.362-0.1744-0.35720.0140.61840.0495-0.01890.713-0.04380.664932.803933.122839.991
91.9801-0.7673-0.68883.37510.86843.0273-0.0213-0.15660.27330.0241-0.01860.2184-0.2203-0.24320.03980.2653-0.0110.0090.23340.04360.232624.952854.274951.608
101.02942.00841.13295.94343.18472.1306-0.03970.4294-0.3536-0.50180.0462-0.00580.3272-0.0485-0.00650.8927-0.0029-0.00430.8556-0.04670.826710.719353.197263.7793
112.8557-1.12511.68011.5375-0.70483.2156-0.0518-0.1410.09430.27460.0347-0.0582-0.0288-0.07790.0170.3419-0.06170.03290.32170.00270.376458.220326.47839.2616
121.1197-0.6402-0.18441.83971.14551.70780.03560.0325-0.17190.06950.0063-0.14390.15420.1033-0.04180.2179-0.0024-0.00060.2190.04560.190657.009334.179718.5297
135.9188-1.10971.23461.50410.41081.0870.073-0.1584-0.3349-0.19370.02080.5676-0.0695-0.4814-0.09380.453-0.03080.01110.54050.09120.517830.856141.203120.7369
143.92110.57010.73841.69720.56012.2620.027-0.3035-0.04960.3214-0.063-0.1398-0.05330.12070.03610.27880.02510.02110.2524-0.02470.254350.765547.541237.5124
155.21865.53451.336.66451.54520.74230.02950.223-0.4365-0.145-0.02890.3130.4414-0.3626-0.00060.8917-0.0515-0.01920.8808-0.04020.908264.705635.794141.6248
162.6520.61330.86641.66010.17321.6494-0.02860.02960.09250-0.026-0.0305-0.07160.03490.05450.22720.02940.04610.2145-0.01610.206629.982930.6746-12.3611
170.6091-1.19-0.18925.38280.87140.4329-0.0341-0.21410.60360.22740.1549-0.5048-0.4208-0.1208-0.12080.79510.02930.00020.7379-0.04350.827215.44129.9084-2.5531
185.99960.260.50777.4041-2.03117.7936-0.1926-0.48720.11350.56590.25070.2895-0.3209-0.3814-0.05810.2187-0.05220.00780.2644-0.04390.23168.480329.6886-14.575
191.9693-0.14060.52623.0351-1.00951.55850.04830.06030.1098-0.096-0.00680.1026-0.1229-0.1167-0.04150.2462-0.0213-0.01650.2899-0.00960.29484.918427.0967-20.0613
202.4727-1.61174.91511.8325-4.084112.5622-0.0141-0.7047-0.26810.63910.043-0.11660.0659-0.1143-0.02890.8895-0.0137-0.03710.88630.07910.7369.174146.0384-16.1999
211.1418-0.5970.47172.0357-1.11862.0888-0.021-0.0768-0.28990.0446-0.0065-0.07860.38270.18060.02740.3311-0.03290.00520.3652-0.02790.39297.708-22.5813-3.0689
222.9239-2.358-0.84373.61030.52112.0301-0.05790.0123-0.02490.1028-0.1750.3577-0.0143-0.25270.2330.3537-0.08480.00920.40620.06420.39731.3306-12.4254-5.7631
230.8364-0.301-0.4680.32870.01940.43850.0357-0.83970.6640.34680.2431-0.3237-0.31360.578-0.27880.6788-0.0778-0.01121.0842-0.4030.84282.18142.10841.3352
242.0354-0.3402-0.93132.98390.5793.9181-0.01790.3072-0.1062-0.23750.0614-0.3324-0.03210.3286-0.04360.31010.0128-0.00980.2590.0360.29479.3364-2.5151-20.4931
250.4540.14750.540.55790.64612.30670.0003-0.5730.03820.6248-0.00490.05810.0534-0.04180.00460.9950.0150.01190.9731-0.00350.879523.7869-13.9727-20.9596
263.75682.1039-0.92944.5727-1.67562.5256-0.06360.38410.3039-0.2340.1148-0.08610.0205-0.102-0.05120.30260.0372-0.05470.2782-0.02870.3035-21.69138.008416.8472
271.2624-0.296-0.56431.41780.67152.64820.0185-0.14110.03660.08-0.06090.01630.0212-0.03590.04230.22330.001-0.00970.16470.03340.2399-22.124124.64437.1647
280.53690.3315-0.2480.553-0.05830.15330.194-0.6438-0.39040.515-0.2584-0.4826-0.01980.35960.06430.6668-0.1607-0.21860.87610.25710.71571.5420.76140.7457
294.09730.38620.71741.62450.73631.68270.03190.0469-0.3322-0.16070.0250.08760.3432-0.0452-0.05690.29450.010.0260.277-0.01980.2496-16.83829.2729-10.3384
303.88321.32895.93020.87852.275610.35750.0951-0.54060.03150.5458-0.0156-0.28780.15780.1902-0.07960.86780.0061-0.05310.8788-0.01310.7999-30.57432.4036-0.0706
310.9633-0.0390.82521.96430.89124.19690.1269-0.1732-0.1380.2226-0.122-0.09820.15420.0394-0.00480.19480.02340.0380.25270.01560.2711-14.436643.129840.3963
321.36260.4523-0.12672.8392-0.45431.46810.0208-0.12840.02840.0891-0.0020.0477-0.09980.0363-0.01880.21020.0119-0.04410.2762-0.00840.2479-16.678833.414347.3524
331.5592.85982.74885.93615.41915.2896-0.22360.08620.2121-0.2420.2133-0.2014-0.52430.47180.01030.5687-0.0208-0.01290.57430.01930.5863-9.68710.805239.7064
342.3372-1.1282-0.13322.28990.18183.1511-0.0023-0.52590.11590.49260.01-0.29930.00690.3402-0.00760.2737-0.01750.00580.23430.01460.2768-12.428915.541762.4773
350.414-0.9323-0.67125.30293.23786.5448-0.1421-0.12840.29430.0561-0.0562-0.1407-0.45170.24950.19830.46680.0976-0.03320.39780.06590.4806-21.36723.809667.1265
363.7073-0.13661.26531.55670.66792.83030.0246-0.0235-0.1219-0.00760.02370.01090.0843-0.0805-0.04820.3826-0.00350.0420.37190.00990.3598-15.0568-22.085817.6449
371.2607-0.5334-0.67681.84610.81843.3552-0.01970.1378-0.06540.07730.01170.25320.0471-0.29840.00790.32350.0006-0.03170.25590.02880.3186-20.5239-16.834530.3148
388.1405-0.42293.58970.41390.02532.5906-0.06110.4290.33390.07-0.1435-0.36830.03730.6740.20460.585-0.00450.01840.61870.04150.6333-1.5994-7.911946.9227
394.26580.34460.5012.68450.41981.693-0.01030.16190.3342-0.11750.06920.4185-0.2393-0.3095-0.0590.32260.01340.01910.3125-0.03510.2528-28.2174-2.507543.5776
405.82241.5909-2.51890.75-0.68231.4341-0.00790.14920.0176-0.22010.0223-0.4945-0.08320.4962-0.01440.8795-0.01440.03050.9357-0.01340.9296-37.8875-1.622427.6196
412.75160.1184-0.0871.0929-0.09871.5082-0.02260.05660.0063-0.0415-0.0282-0.1399-0.05810.05530.05090.3079-0.0036-0.00440.2482-0.03320.239216.6917-4.084768.3981
421.0851-2.33050.34095.7321-0.86280.16810.05070.2199-0.174-0.3628-0.0556-0.01960.19160.04770.00490.5606-0.01230.01330.58-0.0090.56962.25468.72451.7137
431.95350.75371.09523.7192-0.28231.9063-0.00810.2197-0.2722-0.1615-0.00290.2080.2982-0.24450.0110.26160.01230.00610.30750.00010.2983-6.7782-10.772860.9826
442.91171.5329-0.90321.3317-1.25723.5879-0.0461-0.17340.21050.31970.02540.3294-0.1867-0.21030.02070.4208-0.00350.02830.42110.02470.396-6.6858-15.022575.686
453.66972.181-3.81662.1827-3.23317.382-0.08850.89340.7062-0.57640.1269-0.0951-0.54820.2369-0.03840.9915-0.02350.05480.90280.10160.87824.0354-27.112563.9018
463.29011.1866-0.44852.1220.18472.21460.0328-0.016-0.0494-0.0351-0.019-0.1969-0.01010.0582-0.01370.34540.0421-0.00980.3332-0.00190.344450.973513.199860.9607
471.072-0.308-0.51392.20781.06841.81890.02470.04690.0124-0.0769-0.0232-0.27380.10960.2494-0.00160.3525-0.0239-0.00140.33050.04040.306753.91292.453551.4886
482.04343.30240.30525.98740.64270.26670.02490.16740.57620.02410.05320.3557-0.36350.0625-0.07810.74140.00850.02550.71030.01240.746336.902-10.023237.8869
494.80750.64760.07711.31830.55062.62170.00030.37490.1466-0.3182-0.0427-0.3213-0.10050.35460.04230.43740.01090.00260.3864-0.01970.403860.4352-6.809132.452
504.9262.8704-0.04493.17110.91770.91890.08870.17880.27770.0117-0.005-0.1548-0.39780.1638-0.08370.66380.0099-0.00910.6816-0.0260.547869.9755-6.806741.5019
513.7007-0.4060.01111.2445-0.16681.5472-0.0078-0.1291-0.16150.04840.05540.04590.1233-0.1055-0.04750.4083-0.02730.00090.3086-0.02980.335215.9351-35.462732.2389
522.53680.2016-0.73643.8245-1.31654.18890.01720.07750.19830.03470.0314-0.0617-0.28870.0528-0.04850.27950.0062-0.06480.4036-0.05910.377326.9603-29.885728.7728
530.30640.1844-0.21760.9351-1.12271.98720.06870.03920.45560.3770.18650.3197-1.0201-0.4281-0.25520.72880.06430.01960.59640.01030.705633.3185-15.540123.6563
542.5880.65620.96792.6001-1.82082.57790.0233-0.3129-0.01730.3505-0.0294-0.0980.02670.14290.00620.40670.0435-0.00340.4414-0.00920.401342.2849-30.273839.9484
552.6896-3.5334-0.54895.84060.89550.53740.02550.13030.6295-0.1707-0.0320.1411-0.5707-0.29610.00650.93290.0547-0.02960.84620.02030.955531.5391-36.403353.9383
561.2939-0.86090.1852.9739-0.6551.72750.0255-0.0236-0.233-0.0487-0.0070.09080.14890.0278-0.01860.2827-0.03370.01110.3519-0.01030.317549.41051.5972-5.6382
573.0833-0.1342-0.27663.54380.56184.82770.00030.1657-0.2433-0.1768-0.0171-0.08640.21190.10940.01670.3063-0.0333-0.02270.2870.0320.322452.8689-7.78144.7263
580.45330.12010.20114.60815.22996.2245-0.0845-0.36140.4153-0.0094-0.48140.565-0.3873-0.68090.56590.56730.0353-0.02580.6346-0.09490.670848.7838-0.599426.3319
591.7954-0.1303-0.7822.69140.43992.40450.00210.2259-0.5187-0.05670.00490.11190.4453-0.12-0.00710.35660.0059-0.00880.34510.02090.330548.4405-22.744313.3355
600.06850.13530.03473.69591.54723.8584-0.05150.1564-0.0879-0.41840.02930.47530.0018-0.480.02210.685-0.00770.06490.63530.04690.641255.0185-26.19351.6465
Refinement TLS group
IDRefine-IDRefine TLS-IDAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1A46 - 104
2X-RAY DIFFRACTION2A105 - 215
3X-RAY DIFFRACTION3A231 - 241
4X-RAY DIFFRACTION4A242 - 343
5X-RAY DIFFRACTION5A344 - 350
6X-RAY DIFFRACTION6B46 - 192
7X-RAY DIFFRACTION7B193 - 233
8X-RAY DIFFRACTION8B234 - 241
9X-RAY DIFFRACTION9B242 - 343
10X-RAY DIFFRACTION10B344 - 350
11X-RAY DIFFRACTION11C46 - 75
12X-RAY DIFFRACTION12C76 - 212
13X-RAY DIFFRACTION13C213 - 244
14X-RAY DIFFRACTION14C245 - 343
15X-RAY DIFFRACTION15C344 - 350
16X-RAY DIFFRACTION16D46 - 233
17X-RAY DIFFRACTION17D234 - 240
18X-RAY DIFFRACTION18D241 - 265
19X-RAY DIFFRACTION19D266 - 343
20X-RAY DIFFRACTION20D344 - 350
21X-RAY DIFFRACTION21E46 - 191
22X-RAY DIFFRACTION22E192 - 233
23X-RAY DIFFRACTION23E234 - 244
24X-RAY DIFFRACTION24E245 - 344
25X-RAY DIFFRACTION25E345 - 350
26X-RAY DIFFRACTION26F46 - 64
27X-RAY DIFFRACTION27F65 - 230
28X-RAY DIFFRACTION28F231 - 244
29X-RAY DIFFRACTION29F245 - 343
30X-RAY DIFFRACTION30F344 - 350
31X-RAY DIFFRACTION31G46 - 80
32X-RAY DIFFRACTION32G81 - 233
33X-RAY DIFFRACTION33G234 - 241
34X-RAY DIFFRACTION34G242 - 320
35X-RAY DIFFRACTION35G321 - 350
36X-RAY DIFFRACTION36H46 - 104
37X-RAY DIFFRACTION37H105 - 215
38X-RAY DIFFRACTION38H227 - 244
39X-RAY DIFFRACTION39H245 - 343
40X-RAY DIFFRACTION40H344 - 350
41X-RAY DIFFRACTION41I46 - 233
42X-RAY DIFFRACTION42I234 - 241
43X-RAY DIFFRACTION43I242 - 324
44X-RAY DIFFRACTION44I325 - 343
45X-RAY DIFFRACTION45I344 - 350
46X-RAY DIFFRACTION46J46 - 97
47X-RAY DIFFRACTION47J98 - 215
48X-RAY DIFFRACTION48J231 - 241
49X-RAY DIFFRACTION49J242 - 320
50X-RAY DIFFRACTION50J321 - 350
51X-RAY DIFFRACTION51K46 - 176
52X-RAY DIFFRACTION52K177 - 232
53X-RAY DIFFRACTION53K233 - 244
54X-RAY DIFFRACTION54K245 - 342
55X-RAY DIFFRACTION55K343 - 350
56X-RAY DIFFRACTION56L46 - 161
57X-RAY DIFFRACTION57L162 - 215
58X-RAY DIFFRACTION58L227 - 244
59X-RAY DIFFRACTION59L245 - 324
60X-RAY DIFFRACTION60L325 - 350

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