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- PDB-5hsa: Alcohol Oxidase AOX1 from Pichia Pastoris -

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ID or keywords:

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Basic information

Entry
Database: PDB / ID: 5hsa
TitleAlcohol Oxidase AOX1 from Pichia Pastoris
ComponentsAlcohol oxidase 1
KeywordsOXIDOREDUCTASE / alcohol oxidase / GMC oxidoreductase modified FAD (a-FAD)
Function / homology
Function and homology information


methane catabolic process / alcohol oxidase activity / alcohol oxidase / methanol metabolic process / peroxisomal matrix / flavin adenine dinucleotide binding
Similarity search - Function
GMC oxidoreductases signature 1. / Glucose-methanol-choline oxidoreductase / Glucose-methanol-choline oxidoreductase, N-terminal / GMC oxidoreductase / Glucose-methanol-choline oxidoreductase, C-terminal / GMC oxidoreductase / FAD/NAD(P)-binding domain superfamily
Similarity search - Domain/homology
ARABINO-FLAVIN-ADENINE DINUCLEOTIDE / TRIETHYLENE GLYCOL / PHOSPHATE ION / Alcohol oxidase 1
Similarity search - Component
Biological speciesKomagataella pastoris CBS 7435 (fungus)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.35 Å
AuthorsNeumann, P. / Ficner, R. / Feussner, I. / Koch, C.
Funding support Germany, 2items
OrganizationGrant numberCountry
German Research FoundationIRTG 1422 Germany
Goettingen UniversityOpen Access Publication Funds Germany
CitationJournal: Plos One / Year: 2016
Title: Crystal Structure of Alcohol Oxidase from Pichia pastoris.
Authors: Koch, C. / Neumann, P. / Valerius, O. / Feussner, I. / Ficner, R.
History
DepositionJan 25, 2016Deposition site: RCSB / Processing site: PDBE
Revision 1.0Mar 9, 2016Provider: repository / Type: Initial release
Revision 1.1Jan 10, 2024Group: Author supporting evidence / Data collection ...Author supporting evidence / Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / diffrn_radiation_wavelength / pdbx_audit_support / pdbx_initial_refinement_model / pdbx_struct_conn_angle / struct_conn
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_audit_support.funding_organization / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_alt_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_alt_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.pdbx_ptnr1_label_alt_id / _struct_conn.pdbx_ptnr2_label_alt_id / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Alcohol oxidase 1
B: Alcohol oxidase 1
C: Alcohol oxidase 1
D: Alcohol oxidase 1
E: Alcohol oxidase 1
F: Alcohol oxidase 1
G: Alcohol oxidase 1
H: Alcohol oxidase 1
hetero molecules


Theoretical massNumber of molelcules
Total (without water)602,84547
Polymers591,9388
Non-polymers10,90739
Water37,5252083
1


  • Idetical with deposited unit
  • defined by author
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)117.100, 165.190, 164.310
Angle α, β, γ (deg.)90.000, 95.670, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11chain A and (resseq 2:328 or resseq 330:605 or resseq...
21chain B and (resseq 2:328 or resseq 330:605 or resseq...
31chain C and (resseq 2:328 or resseq 330:605 or resseq...
41chain D and (resseq 2:328 or resseq 330:605 or resseq...
51chain E and (resseq 2:328 or resseq 330:605 or resseq...
61chain F and (resseq 2:328 or resseq 330:605 or resseq...
71chain G and (resseq 2:328 or resseq 330:605 or resseq...
81chain H and (resseq 2:328 or resseq 330:605 or resseq...
12chain A and (resseq 1:663 ) and not (name CA...
22chain B and (resseq 1:663 ) and not (name CA...
32chain C and (resseq 1:663 ) and not (name CA...
42chain D and (resseq 1:663 ) and not (name CA...
52chain E and (resseq 1:663 ) and not (name CA...
62chain F and (resseq 1:663 ) and not (name CA...
72chain G and (resseq 1:663 ) and not (name CA...
82chain H and (resseq 1:663 ) and not (name CA...

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection detailsAuth asym-IDAuth seq-ID
111chain A and (resseq 2:328 or resseq 330:605 or resseq...A2 - 328
121chain A and (resseq 2:328 or resseq 330:605 or resseq...A330 - 605
131chain A and (resseq 2:328 or resseq 330:605 or resseq...A607 - 662
211chain B and (resseq 2:328 or resseq 330:605 or resseq...B2 - 328
221chain B and (resseq 2:328 or resseq 330:605 or resseq...B330 - 605
231chain B and (resseq 2:328 or resseq 330:605 or resseq...B607 - 662
311chain C and (resseq 2:328 or resseq 330:605 or resseq...C2 - 328
321chain C and (resseq 2:328 or resseq 330:605 or resseq...C330 - 605
331chain C and (resseq 2:328 or resseq 330:605 or resseq...C607 - 662
411chain D and (resseq 2:328 or resseq 330:605 or resseq...D2 - 328
421chain D and (resseq 2:328 or resseq 330:605 or resseq...D330 - 605
431chain D and (resseq 2:328 or resseq 330:605 or resseq...D607 - 662
511chain E and (resseq 2:328 or resseq 330:605 or resseq...E2 - 328
521chain E and (resseq 2:328 or resseq 330:605 or resseq...E330 - 605
531chain E and (resseq 2:328 or resseq 330:605 or resseq...E607 - 662
611chain F and (resseq 2:328 or resseq 330:605 or resseq...F2 - 328
621chain F and (resseq 2:328 or resseq 330:605 or resseq...F330 - 605
631chain F and (resseq 2:328 or resseq 330:605 or resseq...F607 - 662
711chain G and (resseq 2:328 or resseq 330:605 or resseq...G2 - 328
721chain G and (resseq 2:328 or resseq 330:605 or resseq...G330 - 605
731chain G and (resseq 2:328 or resseq 330:605 or resseq...G607 - 662
811chain H and (resseq 2:328 or resseq 330:605 or resseq...H2 - 328
821chain H and (resseq 2:328 or resseq 330:605 or resseq...H330 - 605
831chain H and (resseq 2:328 or resseq 330:605 or resseq...H607 - 662
112chain A and (resseq 1:663 ) and not (name CA...A1 - 663
212chain B and (resseq 1:663 ) and not (name CA...B1 - 663
312chain C and (resseq 1:663 ) and not (name CA...C1 - 663
412chain D and (resseq 1:663 ) and not (name CA...D1 - 663
512chain E and (resseq 1:663 ) and not (name CA...E1 - 663
612chain F and (resseq 1:663 ) and not (name CA...F1 - 663
712chain G and (resseq 1:663 ) and not (name CA...G1 - 663
812chain H and (resseq 1:663 ) and not (name CA...H1 - 663

NCS ensembles :
ID
1
2

NCS oper:
IDCodeMatrixVector
1given(0.989307, -0.100252, 0.105932), (0.10652, 0.000516, -0.99431), (0.099627, 0.994962, 0.011189)-25.767401, 153.914993, 243.416
2given(0.989475, 0.104045, 0.10057), (-0.101057, -0.000594, 0.99488), (0.103572, -0.994572, 0.009927)-15.4348, -244.904007, 153.302002
3given(0.978506, 0.00439, 0.206171), (0.004683, -0.999989, -0.000936), (0.206165, 0.001881, -0.978516)-41.109402, -90.633499, 396.71701
4given(-0.997777, 0.061253, -0.026255), (0.063253, 0.746383, -0.662504), (-0.020984, -0.662692, -0.748598)69.325104, 121.485001, 326.651001
5given(-0.995889, -0.08266, -0.037055), (-0.082798, 0.664688, 0.742519), (-0.036746, 0.742535, -0.668799)64.935898, -163.873993, 374.665985
6given(-0.982685, 0.075923, -0.169014), (0.076192, -0.665912, -0.74213), (-0.168893, -0.742157, 0.648597)98.605301, 73.276001, 43.1026
7given(-0.980639, -0.069663, -0.183014), (-0.070423, -0.746602, 0.661533), (-0.182723, 0.661613, 0.727241)94.807503, -211.740997, 91.1716
8given(0.989304, -0.100332, 0.105884), (0.106481, 0.000593, -0.994315), (0.099698, 0.994954, 0.01127)-25.7631, 153.919998, 243.399002
9given(0.989456, 0.104065, 0.100736), (-0.101211, -0.000721, 0.994865), (0.103603, -0.99457, 0.009819)-15.4717, -244.901993, 153.324997
10given(0.978494, 0.004316, 0.206228), (0.004631, -0.999989, -0.001043), (0.206221, 0.001976, -0.978503)-41.128101, -90.6091, 396.718994
11given(-0.997768, 0.061377, -0.026292), (0.063368, 0.746292, -0.662595), (-0.021047, -0.662783, -0.748516)69.3349, 121.498001, 326.631989
12given(-0.99588, -0.082737, -0.03711), (-0.082893, 0.66474, 0.742462), (-0.036761, 0.742479, -0.668859)64.944801, -163.852997, 374.678009
13given(-0.982672, 0.075873, -0.169114), (0.076287, -0.665967, -0.742071), (-0.168927, -0.742113, 0.648638)98.621201, 73.257797, 43.097301
14given(-0.980626, -0.069767, -0.183045), (-0.070412, -0.746437, 0.66172), (-0.182798, 0.661788, 0.727063)94.803802, -211.766006, 91.226303

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Components

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Protein , 1 types, 8 molecules ABCDEFGH

#1: Protein
Alcohol oxidase 1 / AOX 1 / Methanol oxidase 1 / MOX 1


Mass: 73992.195 Da / Num. of mol.: 8 / Fragment: Residues 3-610
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Komagataella pastoris CBS 7435 (fungus)
Gene: AOX1, PP7435_Chr4-0130 / Production host: Komagataella pastoris CBS 7435 (fungus) / References: UniProt: F2QY27, alcohol oxidase

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Non-polymers , 8 types, 2122 molecules

#2: Chemical
ChemComp-FAS / ARABINO-FLAVIN-ADENINE DINUCLEOTIDE


Mass: 785.550 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C27H33N9O15P2
#3: Chemical
ChemComp-P6G / HEXAETHYLENE GLYCOL / POLYETHYLENE GLYCOL PEG400


Mass: 282.331 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C12H26O7 / Comment: precipitant*YM
#4: Chemical
ChemComp-PGE / TRIETHYLENE GLYCOL


Mass: 150.173 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C6H14O4
#5: Chemical ChemComp-PO4 / PHOSPHATE ION


Mass: 94.971 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: PO4
#6: Chemical
ChemComp-CA / CALCIUM ION


Mass: 40.078 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: Ca
#7: Chemical ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL


Mass: 92.094 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C3H8O3
#8: Chemical ChemComp-CL / CHLORIDE ION


Mass: 35.453 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: Cl
#9: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2083 / Source method: isolated from a natural source / Formula: H2O

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Experimental details

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Experiment

ExperimentMethod: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

CrystalDensity Matthews: 2.67 Å3/Da / Density % sol: 53.96 %
Crystal growTemperature: 277 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: protein (15 mg/ml in 20 mM Na-HEPES, pH 7.5) was mixed with equal amount of reservoir solution containing 100 mM HEPES, pH 7.5, 200 mM CaCl2 and 33.3 % (w/v) PEG 400.
PH range: 7-8

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: BESSY / Beamline: 14.1 / Wavelength: 0.91842 Å
DetectorType: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Nov 22, 2011 / Details: mirrors
RadiationMonochromator: GRAPHITE, / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.91842 Å / Relative weight: 1
ReflectionResolution: 2.35→50 Å / Num. all: 254643 / Num. obs: 254643 / % possible obs: 98.7 % / Observed criterion σ(F): 0 / Observed criterion σ(I): -3 / Redundancy: 3.2 % / Biso Wilson estimate: 34.52 Å2 / CC1/2: 0.994 / Rmerge(I) obs: 0.107 / Rrim(I) all: 0.128 / Rsym value: 0.128 / Χ2: 1.013 / Net I/av σ(I): 9.77 / Net I/σ(I): 9.77 / Num. measured all: 815776
Reflection shell

Diffraction-ID: 1 / Rejects: _

Resolution (Å)Highest resolution (Å)Redundancy (%)Rmerge(I) obsMean I/σ(I) obsNum. measured obsNum. possibleNum. unique obsCC1/2Rrim(I) all% possible all
2.35-2.452.750.7821.678073530203293140.5110.96597.1
2.45-2.550.6092.388309525624255130.6730.7399.6
2.55-2.810.3993.5816393050448502180.8310.47899.5
2.81-3.530.1428.5624352074914743620.9790.1799.3
3.53-3.890.06616.276219519330191050.9930.07998.8
3.89-4.250.05418.914250913316131160.9950.06598.5
4.25-4.610.0482130271951293480.9960.05898.3
4.61-140.04123.6910617233287325530.9970.04997.8
14-170.02432.7216975675450.9990.02896.1
17-500.02632.0616526955690.9990.03281.9
5034

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Phasing

PhasingMethod: molecular replacement
Phasing MRModel details: Phaser MODE: MR_AUTO / Packing: 0
Highest resolutionLowest resolution
Rotation2.41 Å24.93 Å
Translation2.41 Å24.93 Å

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Processing

Software
NameVersionClassification
XSCALEVERSION Oct 15, 2015 BUILT=20151231data scaling
PHASER2.5.0phasing
PHENIX1.9.162refinement
PDB_EXTRACT3.2data extraction
XDSdata reduction
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 3q9t

3q9t


Resolution: 2.35→40.877 Å / SU ML: 0.28 / Data cutoff high absF: 0 / Data cutoff low absF: 0 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 21.96 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2049 12276 4.82 %Thin shells
Rwork0.1774 242261 --
obs0.1787 254537 98.72 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.2 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso max: 119.15 Å2 / Biso mean: 44.3283 Å2 / Biso min: 12.49 Å2
Refinement stepCycle: final / Resolution: 2.35→40.877 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms41592 0 716 2084 44392
Biso mean--47.28 38.78 -
Num. residues----5295
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00643518
X-RAY DIFFRACTIONf_angle_d0.92258962
X-RAY DIFFRACTIONf_chiral_restr0.0386124
X-RAY DIFFRACTIONf_plane_restr0.0047692
X-RAY DIFFRACTIONf_dihedral_angle_d15.27816120
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A3236X-RAY DIFFRACTIONPOSITIONAL0.018
12B3236X-RAY DIFFRACTIONPOSITIONAL0.018
13C3236X-RAY DIFFRACTIONPOSITIONAL0.018
14D3236X-RAY DIFFRACTIONPOSITIONAL0.017
15E3236X-RAY DIFFRACTIONPOSITIONAL0.02
16F3236X-RAY DIFFRACTIONPOSITIONAL0.019
17G3236X-RAY DIFFRACTIONPOSITIONAL0.018
18H3236X-RAY DIFFRACTIONPOSITIONAL0.018
21A1484X-RAY DIFFRACTIONPOSITIONAL0.049
22B1484X-RAY DIFFRACTIONPOSITIONAL0.049
23C1484X-RAY DIFFRACTIONPOSITIONAL0.026
24D1484X-RAY DIFFRACTIONPOSITIONAL0.019
25E1484X-RAY DIFFRACTIONPOSITIONAL0.026
26F1484X-RAY DIFFRACTIONPOSITIONAL0.03
27G1484X-RAY DIFFRACTIONPOSITIONAL0.021
28H1484X-RAY DIFFRACTIONPOSITIONAL0.021
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 30

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.35-2.37670.32944130.3077841825497
2.3767-2.40470.33334170.29837928834597
2.4047-2.4340.32734170.29047911832897
2.434-2.46480.29224130.27157943835698
2.4648-2.49720.30694160.261581598575100
2.4972-2.53140.28914170.259981638580100
2.5314-2.56760.27624110.252880618472100
2.5676-2.60590.28054150.24148137855299
2.6059-2.64660.27714130.240781128525100
2.6466-2.690.29524120.241880828494100
2.69-2.73640.28044160.23868177859399
2.7364-2.78610.27144110.23488114852599
2.7861-2.83970.26254120.229381058517100
2.8397-2.89760.25644130.21368124853799
2.8976-2.96060.24464100.2238094850499
2.9606-3.02950.25284120.20768116852899
3.0295-3.10520.22944120.20548142855499
3.1052-3.18910.24024090.20468099850899
3.1891-3.2830.2384090.19578104851399
3.283-3.38890.21094090.18898119852899
3.3889-3.50990.19894080.17298094850299
3.5099-3.65040.18344070.16328098850599
3.6504-3.81640.16724050.14788092849799
3.8164-4.01740.15494050.13588101850699
4.0174-4.26890.14784020.12818049845199
4.2689-4.59810.13984040.1168076848098
4.5981-5.06010.13164020.11218086848898
5.0601-5.79050.16184010.13258072847398
5.7905-7.28870.15654000.13448072847298
7.2887-40.88280.15163850.13527990837595
Refinement TLS params.

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

IDL11 (°2)L12 (°2)L13 (°2)L22 (°2)L23 (°2)L33 (°2)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T11 (Å2)T12 (Å2)T13 (Å2)T22 (Å2)T23 (Å2)T33 (Å2)Origin x (Å)Origin y (Å)Origin z (Å)
10.0336-0.03150.0020.0531-0.00420.0775-0.020.29290.2026-0.1338-0.02490.1161-0.0215-0.2625-0.05130.1552-0.0085-0.08330.51060.11980.2684-2.9767-21.0588173.4304
20.00050.00070.00020.00060.00010.0007-0.00260.00190.0065-0.0067-0.00670.0008-0.00090.0003-00.32850.0031-0.01490.35740.13680.431222.0303-4.3987173.0153
30.0006-0.00020.00010.0003-0.00010.0004-0.00420.00370.0029-0.0004-0.0050.00530.00170.000200.4274-0.0298-0.03030.48080.02060.382415.8162-34.6425155.682
40.00090.0001-0.00010.0006-0.00020.0002-0.00420.0045-0.0040.00010.0071-0.0015-0.0029-0.003200.314-0.0812-0.03490.4106-0.01660.4059-10.4495-33.5422200.6968
50.0650.0057-0.04280.0180.03330.08370.04610.05550.2281-0.0108-0.02510.0306-0.0407-0.08710.00760.1960.015-0.00920.18880.04690.376315.2825-9.6411194.7657
60.0017-0.00130.00180.00130.00040.0027-0.01360.01620.0317-0.02290.0153-0.00410.0182-0.02110.0010.20770.0293-0.02030.33760.17760.261512.4814-11.139165.1435
70.0008-0.0009-0.00120.00220.00150.0008-0.0109-0.00650.0211-0.0172-0.02720.0111-0.0022-0.0139-00.2150.02510.03450.243-0.06820.363319.1948-5.4499215.9461
80.10620.09180.08020.06060.05510.033-0.0630.2693-0.2837-0.1003-0.01750.04610.3782-0.2607-0.15270.5372-0.633-0.09560.1829-0.41480.1609-3.0735-72.0027175.6201
90.00070.0005-0.00040.00130.00010.00140.00190.0027-0.01-0.00410.0028-0.0020.00540.000100.564-0.05580.02520.4736-0.14250.452723.41-74.9119161.6803
100-0.00040.00050.0033-0.00090.0011-0.0032-0.004-0.00520.0001-0.00180.0011-0.0027-0.000300.6722-0.07510.01240.5351-0.0380.596612.3043-91.5099190.9566
110.0006-0.00040.00010.00040.00040.001-0.00530.0066-0.0026-0.0082-0.0030.00040.0029-0.0012-00.3787-0.1088-0.00990.4445-0.03050.3862-9.0841-44.1354187.5374
120.0391-0.0396-0.00820.066-0.0070.00770.00320.285-0.0486-0.09460.0157-0.0550.2255-0.0922-0.01180.4166-0.11620.0150.426-0.08740.21118.3407-52.6026166.4303
13-0.00040.00070.0010.00410.00430.0038-0.0320.0384-0.01390.0212-0.0130.00930.0120.0134-00.6265-0.13230.05360.4012-0.2540.42812.4623-81.794167.2918
140.00010.0004-0.00080.0006-0.00040.00230.01190.01470.0182-0.0110.0182-0.00090.0091-0.01400.32720.00050.01150.41470.03170.302224.7615-31.9023162.8704
150.02890.02130.01240.07590.01820.1882-0.0066-0.1520.17270.0667-0.00130.04990.0453-0.30330.01030.1080.00040.01170.3593-0.08720.2896-8.2124-18.8506224.1465
160.0003-0.00030.00060.0016-00.00130.0005-0.00430.0022-0.00040.0021-0.002-0.00780.003900.3360.0065-0.00390.4082-0.10930.352114.8045-15.8527243.2418
170.00070.0005-0.00040.0019-0.00060.00020.0023-0.00230.0054-0.00260.00650.0003-0.0045-0.003900.36840.0613-0.00560.3439-0.01560.44299.89550.6998212.3074
180.00060.00050.00040.00010.00020-0.0035-0.0018-0.00160.0111-0.00060.00380.003-0.001-00.3663-0.1516-0.00210.4123-0.00730.3415-11.5306-46.7539211.2446
190.05170.02190.0070.0287-0.02220.03320.0115-0.21280.02790.1425-0.0148-0.01580.1972-0.1168-00.3159-0.05290.00070.3713-0.03240.189810.9233-38.179237.5552
200.0022-0.0014-0.00170.00110.00030.0012-0.0215-0.04580.00780.013-0.00630.00650.0025-0.0015-00.29780.01620.01190.3848-0.14080.39575.2239-9.014235.493
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220.15610.0395-0.06210.0284-0.00780.0235-0.0669-0.1527-0.22340.12440.0050.09860.3033-0.1813-0.05170.7109-0.56330.14810.3210.16070.2422-8.4018-69.8224226.2829
230.0004-0.0003-0.00090.00180.00030.0015-0.0038-0.0055-0.00450.0046-0.0035-0.00020.0049-0.0026-00.7157-0.05430.03790.53870.08060.602116.0637-86.3883231.8197
240.00050.000500.0004-0.00010.0004-0.00460.0014-0.00180.00020.0018-0.0006-0.00090.000500.5108-0.06070.05640.48940.0440.41566.2669-56.294247.4902
250.00110.00080.00020.000400.0002-0.00380.0027-0.00510.0021-0.0041-0.00080.0106-0.004100.5448-0.1513-0.03080.5228-0.040.4782-10.1583-57.3113198.0744
260.0106-0.0156-0.00580.0443-0.00360.0413-0.0009-0.0314-0.17710.0469-0.01410.04060.3962-0.0902-0.01540.9138-0.19810.04310.08170.06130.433113.9507-81.1184209.1641
270.00010.0026-0.00220.0055-0.00560.0044-0.0285-0.0221-0.0081-0.002-0.0037-0.01350.0047-0.007400.7223-0.15890.05340.39630.15850.44965.0692-79.6902237.5715
28-0.0004-0.00030.00150.00460.00170.0013-0.0073-0.001-0.01370.00540.0122-0.01180.0140.004-00.722-0.05990.03790.3351-0.1080.456522.1495-85.2609189.2431
290.01840.0002-0.00820.0965-0.0480.10570.0121-0.01990.16570.0656-0.0173-0.1265-0.07940.33040.01780.1257-0.0547-0.02880.3663-0.05590.39566.3431-9.2869211.0353
300.0004-0.0004-0.00050.0011-0.00020.0031-0.00380.0035-0.00150.00190.00170.0013-0.0038-0.005-00.2517-0.03660.03970.2562-0.00510.382842.45464.9661199.654
310.00070.0004-0.00010.000500.0001-0.0038-0.0009-0.00130.0022-0.00190.00210.0026-0.0006-00.3273-0.0527-0.00950.3137-0.05360.344947.1092-6.5904232.8175
320.0008-0.0005-0.00040.00030.00010.0005-0.00630.0024-0.0069-0.0051-0.00460.00520.00190.0002-00.44290.06680.01520.54160.02430.504972.4437-37.1462199.0905
330.01930.0083-0.02230.0517-0.00240.09360.00190.12630.1071-0.0785-0.0013-0.072-0.0140.14680.01180.1343-0.02770.02180.2260.05980.322748.3635-13.8217187.0622
340.00090.0018-0.00020.0019-0.00050.0005-0.0058-0.00510.0295-0.00330.01130.0024-0.0033-0.000700.2882-0.02140.01780.2687-0.0520.455251.71874.5632210.2627
350.001-0.0011-0.00020.0005-0.00030.002-0.00760.00940.0115-0.0058-0.00350.00460.00390.014-00.3448-0.00520.05760.37990.05580.31644.3348-24.4508168.2379
360.0493-0.01550.05830.0115-0.01540.07340.0087-0.2386-0.04880.180.0156-0.14160.26490.25310.0410.48280.3458-0.18070.62420.06170.237663.21-48.886243.1535
370.0003-0.0005-0.00010.0004-0.00040.0006-0.0073-0.00190.00260.0033-0.00510.0024-0.0028-0.00200.44810.0317-0.08180.45790.03480.326436.9346-40.1854254.8766
380.00020.000500.001-0.00020.0003-0.00180.0008-0.0007-0.00280.0011-0.0011-0.00220.000500.59330.0602-0.03960.51570.07780.511646.2799-72.6226244.1627
390.0008-0.0006-0.00030.00020.00030.0005-0.00910.00280.00250.004-0.00750.00140.00010.0017-00.37420.1036-0.03570.4798-0.03190.431470.6691-36.3184215.9167
400.04220.0106-0.00710.0361-0.01530.03070.0409-0.20860.08480.0912-0.0038-0.02980.09140.1040.0090.27340.0557-0.06060.3781-0.07690.289143.2752-26.9688236.6793
410.00080.00020.00130.0007-0.0010.0037-0.002-0.02880.01590.0005-0.00660.00890.0110.017800.43060.0836-0.04090.39610.05070.210247.2929-49.7257255.4852
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430.0589-0.008-0.00510.04760.01020.0266-0.01330.1358-0.015-0.09430.0616-0.15170.11280.27860.03540.28720.10660.10940.5084-0.03990.363870.6217-41.6346171.6946
440.00020.00020.00050.00080.00030.0009-0.0085-0-0.0033-0.002-0.00290.0014-0.00140.0012-00.48420.05780.05690.4881-0.05430.387547.3887-50.5043154.8422
450.0005-0.0003-0.00010.0013-0.0010.001-0.00540.00150.00490.0054-0.00030.0013-0.00060.0017-00.3725-0.0190.0310.40570.04210.402254.1137-17.9899167.1709
460.0009-0.0005-0.00020.0001-0.00010.0002-0.0056-0.004-0.0083-0.0026-0.0048-0.00610.0066-0.003200.47750.14530.03080.509-0.01040.51172.4184-54.1036199.93
470.0424-0.0061-0.00350.03640.02520.0266-0.0280.11-0.1315-0.06290.0274-0.09990.2770.13620.00140.50390.11780.06820.2985-0.10730.343849.94-63.6684173.9785
480.001-0.0002-0.00170.00030.00120.0023-0.00510.02570.0168-0.0041-0.00340.00680.02380.0164-00.43430.02780.10230.5411-0.030.319857.591-40.8986156.3571
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500.0743-0.0805-0.01590.06650.0102-0.0013-0.0734-0.0371-0.2524-0.0393-0.0188-0.14020.30880.1819-0.16160.95540.76610.08410.24860.01950.557267.435-81.1314203.864
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640.0019-0.0019-0.00320.00190.00270.0084-0.0044-0.001-0.0007-0.007-0.0018-0.00410.00650.0011-00.62910.1348-0.00820.53260.01950.577259.5002-80.0912204.8327
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1chain 'A' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )A2 - 71
2X-RAY DIFFRACTION1chain 'A' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )A83 - 155
3X-RAY DIFFRACTION1chain 'A' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )A192 - 245
4X-RAY DIFFRACTION1chain 'A' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )A255 - 306
5X-RAY DIFFRACTION1chain 'A' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )A568 - 650
6X-RAY DIFFRACTION2chain 'A' and (resid 72:81 )A72 - 81
7X-RAY DIFFRACTION3chain 'A' and (resid 246:254 )A246 - 254
8X-RAY DIFFRACTION4chain 'A' and (resid 651:663 )A651 - 663
9X-RAY DIFFRACTION5chain 'A' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)A156 - 191
10X-RAY DIFFRACTION5chain 'A' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)A307 - 425
11X-RAY DIFFRACTION5chain 'A' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)A449 - 520
12X-RAY DIFFRACTION5chain 'A' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)A545 - 567
13X-RAY DIFFRACTION6chain 'A' and (resid 426:448 )A426 - 448
14X-RAY DIFFRACTION7chain 'A' and (resid 521:544 )A521 - 544
15X-RAY DIFFRACTION8chain 'B' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )B2 - 71
16X-RAY DIFFRACTION8chain 'B' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )B83 - 155
17X-RAY DIFFRACTION8chain 'B' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )B192 - 245
18X-RAY DIFFRACTION8chain 'B' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )B255 - 306
19X-RAY DIFFRACTION8chain 'B' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )B568 - 650
20X-RAY DIFFRACTION9chain 'B' and (resid 72:81 )B72 - 81
21X-RAY DIFFRACTION10chain 'B' and (resid 246:254 )B246 - 254
22X-RAY DIFFRACTION11chain 'B' and (resid 651:663 )B651 - 663
23X-RAY DIFFRACTION12chain 'B' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)B156 - 191
24X-RAY DIFFRACTION12chain 'B' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)B307 - 425
25X-RAY DIFFRACTION12chain 'B' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)B449 - 520
26X-RAY DIFFRACTION12chain 'B' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)B545 - 567
27X-RAY DIFFRACTION13chain 'B' and (resid 426:448 )B426 - 448
28X-RAY DIFFRACTION14chain 'B' and (resid 521:544 )B521 - 544
29X-RAY DIFFRACTION15chain 'C' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )C2 - 71
30X-RAY DIFFRACTION15chain 'C' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )C83 - 155
31X-RAY DIFFRACTION15chain 'C' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )C192 - 245
32X-RAY DIFFRACTION15chain 'C' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )C255 - 306
33X-RAY DIFFRACTION15chain 'C' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )C568 - 650
34X-RAY DIFFRACTION16chain 'C' and (resid 72:81 )C72 - 81
35X-RAY DIFFRACTION17chain 'C' and (resid 246:254 )C246 - 254
36X-RAY DIFFRACTION18chain 'C' and (resid 651:663 )C651 - 663
37X-RAY DIFFRACTION19chain 'C' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)C156 - 191
38X-RAY DIFFRACTION19chain 'C' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)C307 - 425
39X-RAY DIFFRACTION19chain 'C' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)C449 - 520
40X-RAY DIFFRACTION19chain 'C' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)C545 - 567
41X-RAY DIFFRACTION20chain 'C' and (resid 426:448 )C426 - 448
42X-RAY DIFFRACTION21chain 'C' and (resid 521:544 )C521 - 544
43X-RAY DIFFRACTION22chain 'D' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )D2 - 71
44X-RAY DIFFRACTION22chain 'D' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )D83 - 155
45X-RAY DIFFRACTION22chain 'D' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )D192 - 245
46X-RAY DIFFRACTION22chain 'D' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )D255 - 306
47X-RAY DIFFRACTION22chain 'D' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )D568 - 650
48X-RAY DIFFRACTION23chain 'D' and (resid 72:81 )D72 - 81
49X-RAY DIFFRACTION24chain 'D' and (resid 246:254 )D246 - 254
50X-RAY DIFFRACTION25chain 'D' and (resid 651:663 )D651 - 663
51X-RAY DIFFRACTION26chain 'D' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)D156 - 191
52X-RAY DIFFRACTION26chain 'D' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)D307 - 425
53X-RAY DIFFRACTION26chain 'D' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)D449 - 520
54X-RAY DIFFRACTION26chain 'D' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)D545 - 567
55X-RAY DIFFRACTION27chain 'D' and (resid 426:448 )D426 - 448
56X-RAY DIFFRACTION28chain 'D' and (resid 521:544 )D521 - 544
57X-RAY DIFFRACTION29chain 'E' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )E2 - 71
58X-RAY DIFFRACTION29chain 'E' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )E83 - 155
59X-RAY DIFFRACTION29chain 'E' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )E192 - 245
60X-RAY DIFFRACTION29chain 'E' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )E255 - 306
61X-RAY DIFFRACTION29chain 'E' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )E568 - 650
62X-RAY DIFFRACTION30chain 'E' and (resid 72:81 )E72 - 81
63X-RAY DIFFRACTION31chain 'E' and (resid 246:254 )E246 - 254
64X-RAY DIFFRACTION32chain 'E' and (resid 651:663 )E651 - 663
65X-RAY DIFFRACTION33chain 'E' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)E156 - 191
66X-RAY DIFFRACTION33chain 'E' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)E307 - 425
67X-RAY DIFFRACTION33chain 'E' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)E449 - 520
68X-RAY DIFFRACTION33chain 'E' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)E545 - 567
69X-RAY DIFFRACTION34chain 'E' and (resid 426:448 )E426 - 448
70X-RAY DIFFRACTION35chain 'E' and (resid 521:544 )E521 - 544
71X-RAY DIFFRACTION36chain 'F' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )F2 - 71
72X-RAY DIFFRACTION36chain 'F' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )F83 - 155
73X-RAY DIFFRACTION36chain 'F' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )F192 - 245
74X-RAY DIFFRACTION36chain 'F' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )F255 - 306
75X-RAY DIFFRACTION36chain 'F' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )F568 - 650
76X-RAY DIFFRACTION37chain 'F' and (resid 72:81 )F72 - 81
77X-RAY DIFFRACTION38chain 'F' and (resid 246:254 )F246 - 254
78X-RAY DIFFRACTION39chain 'F' and (resid 651:663 )F651 - 663
79X-RAY DIFFRACTION40chain 'F' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)F156 - 191
80X-RAY DIFFRACTION40chain 'F' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)F307 - 425
81X-RAY DIFFRACTION40chain 'F' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)F449 - 520
82X-RAY DIFFRACTION40chain 'F' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)F545 - 567
83X-RAY DIFFRACTION41chain 'F' and (resid 426:448 )F426 - 448
84X-RAY DIFFRACTION42chain 'F' and (resid 521:544 )F521 - 544
85X-RAY DIFFRACTION43chain 'G' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )G2 - 71
86X-RAY DIFFRACTION43chain 'G' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )G83 - 155
87X-RAY DIFFRACTION43chain 'G' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )G192 - 245
88X-RAY DIFFRACTION43chain 'G' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )G255 - 306
89X-RAY DIFFRACTION43chain 'G' and (resid 2:71 or resid 83:155 or resid 192:245 or resid 255:306 or resid 568:650 )G568 - 650
90X-RAY DIFFRACTION44chain 'G' and (resid 72:81 )G72 - 81
91X-RAY DIFFRACTION45chain 'G' and (resid 246:254 )G246 - 254
92X-RAY DIFFRACTION46chain 'G' and (resid 651:663 )G651 - 663
93X-RAY DIFFRACTION47chain 'G' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)G156 - 191
94X-RAY DIFFRACTION47chain 'G' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)G307 - 425
95X-RAY DIFFRACTION47chain 'G' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)G449 - 520
96X-RAY DIFFRACTION47chain 'G' and (resid 156:191 or resid 307:425 or resid 449:520 or resid 545:567)G545 - 567
97X-RAY DIFFRACTION48chain 'G' and (resid 426:448 )G426 - 448
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