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- PDB-3anz: Crystal Structure of alpha-hemolysin -

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Basic information

Entry
Database: PDB / ID: 3anz
TitleCrystal Structure of alpha-hemolysin
ComponentsAlpha-hemolysin
KeywordsTOXIN / heptamer
Function / homology
Function and homology information


cytolysis in another organism / : / toxin activity / extracellular region
Similarity search - Function
Aerolysin/haemolysin toxin, conserved site / Aerolysin type toxins signature. / Leukocidin/porin MspA / Leukocidin-like / Bi-component toxin, staphylococci / Leukocidin/Hemolysin toxin / Leukocidin/Hemolysin toxin family / Leukocidin/porin MspA superfamily / Distorted Sandwich / Mainly Beta
Similarity search - Domain/homology
ACETIC ACID / Alpha-hemolysin / Alpha-hemolysin
Similarity search - Component
Biological speciesStaphylococcus aureus (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / molecular replacement / Resolution: 2.303 Å
AuthorsYamashita, K. / Kawauchi, H. / Tanaka, Y. / Yao, M. / Tanaka, I.
CitationJournal: Protein Sci. / Year: 2011
Title: 2-Methyl-2,4-pentanediol induces spontaneous assembly of staphylococcal alpha-hemolysin into heptameric pore structure
Authors: Tanaka, Y. / Hirano, N. / Kaneko, J. / Kamio, Y. / Yao, M. / Tanaka, I.
History
DepositionSep 16, 2010Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0Jun 22, 2011Provider: repository / Type: Initial release
Revision 1.1Jul 13, 2011Group: Version format compliance
Revision 1.2Aug 10, 2011Group: Other
Revision 1.3Oct 11, 2017Group: Refinement description / Category: software
Revision 1.4Nov 1, 2023Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description
Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ref_seq_dif / struct_site
Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Alpha-hemolysin
B: Alpha-hemolysin
C: Alpha-hemolysin
D: Alpha-hemolysin
E: Alpha-hemolysin
F: Alpha-hemolysin
G: Alpha-hemolysin
H: Alpha-hemolysin
I: Alpha-hemolysin
J: Alpha-hemolysin
K: Alpha-hemolysin
L: Alpha-hemolysin
M: Alpha-hemolysin
N: Alpha-hemolysin
O: Alpha-hemolysin
P: Alpha-hemolysin
Q: Alpha-hemolysin
R: Alpha-hemolysin
S: Alpha-hemolysin
T: Alpha-hemolysin
U: Alpha-hemolysin
V: Alpha-hemolysin
W: Alpha-hemolysin
X: Alpha-hemolysin
Y: Alpha-hemolysin
Z: Alpha-hemolysin
a: Alpha-hemolysin
b: Alpha-hemolysin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)974,477112
Polymers966,17828
Non-polymers8,29984
Water37,1832064
1
A: Alpha-hemolysin
B: Alpha-hemolysin
C: Alpha-hemolysin
D: Alpha-hemolysin
E: Alpha-hemolysin
F: Alpha-hemolysin
G: Alpha-hemolysin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)243,61928
Polymers241,5457
Non-polymers2,07521
Water1267
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
H: Alpha-hemolysin
I: Alpha-hemolysin
J: Alpha-hemolysin
K: Alpha-hemolysin
L: Alpha-hemolysin
M: Alpha-hemolysin
N: Alpha-hemolysin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)243,61928
Polymers241,5457
Non-polymers2,07521
Water1267
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
O: Alpha-hemolysin
P: Alpha-hemolysin
Q: Alpha-hemolysin
R: Alpha-hemolysin
S: Alpha-hemolysin
T: Alpha-hemolysin
U: Alpha-hemolysin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)243,61928
Polymers241,5457
Non-polymers2,07521
Water1267
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
V: Alpha-hemolysin
W: Alpha-hemolysin
X: Alpha-hemolysin
Y: Alpha-hemolysin
Z: Alpha-hemolysin
a: Alpha-hemolysin
b: Alpha-hemolysin
hetero molecules


Theoretical massNumber of molelcules
Total (without water)243,61928
Polymers241,5457
Non-polymers2,07521
Water1267
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)102.821, 293.877, 170.545
Angle α, β, γ (deg.)90.000, 92.420, 90.000
Int Tables number4
Space group name H-MP1211
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11A
21B
31C
41D
51E
61F
71G
81H
91I
101J
111K
121L
131M
141N
151O
161P
171Q
181R
191S
201T
211U
221V
231W
241X
251Y
261Z
271a
281b

NCS domain segments:
Dom-IDComponent-IDEns-IDSelection details
111chain A and (resseq 1:12 or resseq 19:64 or resseq...
211chain B and (resseq 1:12 or resseq 19:64 or resseq...
311chain C and (resseq 1:12 or resseq 19:64 or resseq...
411chain D and (resseq 1:12 or resseq 19:64 or resseq...
511chain E and (resseq 1:12 or resseq 19:64 or resseq...
611chain F and (resseq 1:12 or resseq 19:64 or resseq...
711chain G and (resseq 1:12 or resseq 19:64 or resseq...
811chain H and (resseq 1:12 or resseq 19:64 or resseq...
911chain I and (resseq 1:12 or resseq 19:64 or resseq...
1011chain J and (resseq 1:12 or resseq 19:64 or resseq...
1111chain K and (resseq 1:12 or resseq 19:64 or resseq...
1211chain L and (resseq 1:12 or resseq 19:64 or resseq...
1311chain M and (resseq 1:12 or resseq 19:64 or resseq...
1411chain N and (resseq 1:12 or resseq 19:64 or resseq...
1511chain O and (resseq 1:12 or resseq 19:64 or resseq...
1611chain P and (resseq 1:12 or resseq 19:64 or resseq...
1711chain Q and (resseq 1:12 or resseq 19:64 or resseq...
1811chain R and (resseq 1:12 or resseq 19:64 or resseq...
1911chain S and (resseq 1:12 or resseq 19:64 or resseq...
2011chain T and (resseq 1:12 or resseq 19:64 or resseq...
2111chain U and (resseq 1:12 or resseq 19:64 or resseq...
2211chain V and (resseq 1:12 or resseq 19:64 or resseq...
2311chain W and (resseq 1:12 or resseq 19:64 or resseq...
2411chain X and (resseq 1:12 or resseq 19:64 or resseq...
2511chain Y and (resseq 1:12 or resseq 19:64 or resseq...
2611chain Z and (resseq 1:12 or resseq 19:64 or resseq...
2711chain a and (resseq 1:12 or resseq 19:64 or resseq...
2811chain b and (resseq 1:12 or resseq 19:64 or resseq...

NCS oper:
IDCodeMatrixVector
1given(0.692301, -0.100461, -0.714582), (0.38006, 0.892545, 0.242728), (0.613412, -0.439625, 0.656091)40.959599, -13.9581, 19.6768
2given(0.007726, 0.158019, -0.987406), (0.749669, 0.652557, 0.110298), (0.661767, -0.74108, -0.113421)56.5956, -6.43188, 63.800999
3given(-0.538402, 0.572908, -0.61798), (0.834544, 0.464206, -0.29673), (0.116871, -0.675492, -0.728047)35.2887, 17.0133, 99.027802
4given(-0.537435, 0.834366, 0.122459), (0.571636, 0.4672, -0.674505), (-0.619997, -0.292501, -0.728044)-7.02317, 38.6105, 98.855202
5given(0.011685, 0.741736, 0.67059), (0.161237, 0.660462, -0.733344), (-0.986847, 0.116693, -0.111877)-38.395699, 41.963001, 63.6035
6given(0.696816, 0.3688, 0.61517), (-0.094497, 0.897407, -0.430964), (-0.710997, 0.242171, 0.660179)-35.155701, 24.496901, 19.450001
7given(0.999943, -0.000758, 0.010668), (0.00076, 1, -0.000196), (-0.010668, 0.000204, 0.999943)-49.829601, -1.54264, -84.665604
8given(0.700643, -0.100819, -0.706353), (0.377237, 0.892632, 0.24678), (0.605633, -0.439367, 0.663449)66.940903, -54.785, -65.824997
9given(0.017701, 0.156948, -0.987448), (0.750058, 0.650957, 0.116911), (0.661135, -0.742713, -0.106197)139.567001, -54.031799, 41.6553
10given(-0.529936, 0.573984, -0.624268), (0.839123, 0.461369, -0.288118), (0.122643, -0.676522, -0.726139)113.514, -0.262347, 155.828003
11given(-0.538536, 0.83395, 0.120444), (0.577333, 0.46932, -0.66815), (-0.613731, -0.290286, -0.734213)7.63174, 66.498199, 191.826996
12given(0.005952, 0.74036, 0.672184), (0.168136, 0.661885, -0.730505), (-0.985746, 0.117367, -0.120542)-97.1287, 94.864403, 121.817001
13given(0.691, 0.367977, 0.622183), (-0.088474, 0.897313, -0.432437), (-0.71742, 0.243767, 0.6526)-122.489998, 64.345398, -1.41786
14given(0.933699, -0.148501, 0.325812), (0.151933, -0.659643, -0.736062), (0.324226, 0.736762, -0.593346)-39.6922, 120.304001, 40.456699
15given(0.395741, -0.562585, 0.72587), (0.569771, -0.469475, -0.674503), (0.720243, 0.680508, 0.134754)-27.6294, 88.246498, -30.9778
16given(-0.289201, -0.831481, 0.474344), (0.830871, -0.464122, -0.306992), (0.475412, 0.305336, 0.825078)35.049, 47.904701, -56.123402
17given(-0.620098, -0.750711, -0.227841), (0.751571, -0.651735, 0.101894), (-0.224985, -0.108054, 0.968352)100.401001, 28.5089, -16.673901
18given(-0.341153, -0.38213, -0.858831), (0.381162, -0.891396, 0.245211), (-0.859262, -0.243699, 0.449756)119.737, 44.796501, 57.838902
19given(0.338037, -0.006767, -0.941109), (0.006213, -0.999936, 0.009422), (-0.941112, -0.009032, -0.337973)78.532799, 84.881302, 111.75
20given(0.905818, 0.100895, -0.411477), (-0.09623, -0.896846, -0.431748), (-0.412593, 0.430682, -0.802671)7.13762, 118.791, 103.702003
21given(0.929596, -0.147805, 0.337647), (0.161184, -0.660815, -0.733037), (0.331468, 0.735851, -0.590467)-113.587997, 176.029007, 73.774902
22given(0.392028, -0.562182, 0.728193), (0.574749, -0.468387, -0.671027), (0.718316, 0.681589, 0.139493)-107.982002, 118.578003, -78.613998
23given(-0.294752, -0.830737, 0.472225), (0.834105, -0.464797, -0.29704), (0.466251, 0.306332, 0.829922)10.1814, 33.410198, -150.136993
24given(-0.619082, -0.749514, -0.234451), (0.748287, -0.653586, 0.113546), (-0.238338, -0.105142, 0.965474)151.593002, -16.747101, -87.464897
25given(-0.331697, -0.38431, -0.861558), (0.37919, -0.890553, 0.251257), (-0.863824, -0.243353, 0.441121)210.063995, 6.03916, 62.473301
26given(0.348688, -0.007192, -0.937211), (0.007618, -0.999916, 0.010508), (-0.937208, -0.010803, -0.348604)141.569, 85.065002, 187.246994
27given(0.911031, 0.100971, -0.399783), (-0.090082, -0.897396, -0.431932), (-0.402377, 0.429517, -0.808461)-3.31312, 161.350006, 191.729996

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Components

#1: Protein ...
Alpha-hemolysin / Alpha-HL / Alpha-toxin


Mass: 34506.363 Da / Num. of mol.: 28
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Staphylococcus aureus (bacteria) / Strain: MU50 / Gene: hla, hly, SAV1163 / Plasmid: pET28 / Production host: Escherichia coli (E. coli) / Strain (production host): B834(DE3) / References: UniProt: Q99UU6, UniProt: A0A0H3JRX7*PLUS
#2: Chemical...
ChemComp-MPD / (4S)-2-METHYL-2,4-PENTANEDIOL


Mass: 118.174 Da / Num. of mol.: 56 / Source method: obtained synthetically / Formula: C6H14O2 / Comment: precipitant*YM
#3: Chemical...
ChemComp-ACY / ACETIC ACID


Mass: 60.052 Da / Num. of mol.: 28 / Source method: obtained synthetically / Formula: C2H4O2
#4: Water ChemComp-HOH / water


Mass: 18.015 Da / Num. of mol.: 2064 / 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: 2.66 Å3/Da / Density % sol: 53.84 % / Mosaicity: 0.402 °
Crystal growTemperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5
Details: HEPES, Ammonium acetate, MPD, pH 7.5, vapor diffusion, sitting drop, temperature 293K

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Photon Factory / Beamline: BL-5A / Wavelength: 1 Å
DetectorType: ADSC QUANTUM 315 / Detector: CCD / Date: Mar 8, 2010
RadiationMonochromator: Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 1 Å / Relative weight: 1
ReflectionResolution: 2.3→50 Å / Num. obs: 439066 / % possible obs: 99.1 % / Redundancy: 3.4 % / Rmerge(I) obs: 0.085 / Χ2: 36.345 / Net I/σ(I): 16.3
Reflection shell
Resolution (Å)Redundancy (%)Rmerge(I) obsNum. unique allΧ2Diffraction-ID% possible all
2.3-2.343.10.399218742.604199
2.34-2.383.10.416219232.539199
2.38-2.433.20.361218362.613199.1
2.43-2.483.20.347218312.604199.1
2.48-2.533.20.31219542.686199
2.53-2.593.20.242218642.812199
2.59-2.663.30.219218953.009199
2.66-2.733.30.198218993.064199
2.73-2.813.30.165219023.253198.9
2.81-2.93.40.149219463.409199.1
2.9-33.40.128219423.711199.3
3-3.123.50.111220804.115199.7
3.12-3.263.60.098220874.737199.9
3.26-3.443.60.088221365.173199.9
3.44-3.653.70.081221176.268199.9
3.65-3.933.70.076221306.774199.8
3.93-4.333.70.068220637.003199.6
4.33-4.953.60.057220417.082199.4
4.95-6.243.70.052222086.734199.9
6.24-503.70.066213380.048195.3

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Phasing

PhasingMethod: molecular replacement

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Processing

Software
NameVersionClassificationNB
DENZOdata reduction
SCALEPACKdata scaling
MOLREPphasing
PHENIX1.6.4_486refinement
PDB_EXTRACT3.1data extraction
HKL-2000data collection
HKL-2000data reduction
HKL-2000data scaling
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: 7AHL

7ahl


Resolution: 2.303→19.984 Å / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.7425 / SU ML: 0.28 / σ(F): 1.33 / Phase error: 30.92 / Stereochemistry target values: ML
RfactorNum. reflection% reflectionSelection details
Rfree0.2262 30815 7.1 %RANDOM
Rwork0.1931 ---
obs0.2045 433754 97.85 %-
Solvent computationShrinkage radii: 0.61 Å / VDW probe radii: 0.9 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 60.221 Å2 / ksol: 0.373 e/Å3
Displacement parametersBiso max: 182.05 Å2 / Biso mean: 51.6053 Å2 / Biso min: 17.95 Å2
Baniso -1Baniso -2Baniso -3
1-17.7194 Å20 Å217.7253 Å2
2---14.7581 Å2-0 Å2
3----2.9613 Å2
Refinement stepCycle: LAST / Resolution: 2.303→19.984 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms65983 0 560 2064 68607
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00667915
X-RAY DIFFRACTIONf_angle_d0.91191916
X-RAY DIFFRACTIONf_dihedral_angle_d13.11124936
X-RAY DIFFRACTIONf_chiral_restr0.0589839
X-RAY DIFFRACTIONf_plane_restr0.00311782
Refine LS restraints NCS
Ens-IDDom-IDAuth asym-IDNumberRefine-IDTypeRms dev position (Å)
11A1830X-RAY DIFFRACTIONPOSITIONAL
12B1830X-RAY DIFFRACTIONPOSITIONAL0.032
13C1830X-RAY DIFFRACTIONPOSITIONAL0.032
14D1830X-RAY DIFFRACTIONPOSITIONAL0.031
15E1830X-RAY DIFFRACTIONPOSITIONAL0.03
16F1830X-RAY DIFFRACTIONPOSITIONAL0.03
17G1830X-RAY DIFFRACTIONPOSITIONAL0.032
18H1830X-RAY DIFFRACTIONPOSITIONAL0.023
19I1830X-RAY DIFFRACTIONPOSITIONAL0.032
110J1830X-RAY DIFFRACTIONPOSITIONAL0.033
111K1830X-RAY DIFFRACTIONPOSITIONAL0.035
112L1830X-RAY DIFFRACTIONPOSITIONAL0.033
113M1830X-RAY DIFFRACTIONPOSITIONAL0.03
114N1830X-RAY DIFFRACTIONPOSITIONAL0.032
115O1830X-RAY DIFFRACTIONPOSITIONAL0.033
116P1830X-RAY DIFFRACTIONPOSITIONAL0.033
117Q1830X-RAY DIFFRACTIONPOSITIONAL0.031
118R1830X-RAY DIFFRACTIONPOSITIONAL0.032
119S1830X-RAY DIFFRACTIONPOSITIONAL0.03
120T1830X-RAY DIFFRACTIONPOSITIONAL0.028
121U1830X-RAY DIFFRACTIONPOSITIONAL0.032
122V1830X-RAY DIFFRACTIONPOSITIONAL0.032
123W1830X-RAY DIFFRACTIONPOSITIONAL0.029
124X1830X-RAY DIFFRACTIONPOSITIONAL0.029
125Y1830X-RAY DIFFRACTIONPOSITIONAL0.032
126Z1830X-RAY DIFFRACTIONPOSITIONAL0.029
127a1830X-RAY DIFFRACTIONPOSITIONAL0.026
128b1830X-RAY DIFFRACTIONPOSITIONAL0.031
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.303-2.32920.34649520.283412449X-RAY DIFFRACTION90
2.3292-2.35650.32410210.286813298X-RAY DIFFRACTION98
2.3565-2.38520.345510320.28613355X-RAY DIFFRACTION97
2.3852-2.41540.32710750.264713318X-RAY DIFFRACTION98
2.4154-2.44710.322410390.267313485X-RAY DIFFRACTION98
2.4471-2.48060.319110520.274413280X-RAY DIFFRACTION98
2.4806-2.51590.318810670.266813318X-RAY DIFFRACTION98
2.5159-2.55340.29789910.249913490X-RAY DIFFRACTION98
2.5534-2.59320.30139580.240313448X-RAY DIFFRACTION98
2.5932-2.63560.283210360.231213498X-RAY DIFFRACTION98
2.6356-2.6810.272710550.234113246X-RAY DIFFRACTION98
2.681-2.72960.296110370.239313340X-RAY DIFFRACTION97
2.7296-2.7820.282510000.224313522X-RAY DIFFRACTION98
2.782-2.83860.271810450.22213332X-RAY DIFFRACTION98
2.8386-2.90020.27459690.216313460X-RAY DIFFRACTION98
2.9002-2.96740.272210390.217913456X-RAY DIFFRACTION98
2.9674-3.04140.255410280.216313547X-RAY DIFFRACTION99
3.0414-3.12330.237510310.204113539X-RAY DIFFRACTION99
3.1233-3.21490.233710540.194513583X-RAY DIFFRACTION99
3.2149-3.31820.234710300.191613545X-RAY DIFFRACTION99
3.3182-3.43620.219310740.182813528X-RAY DIFFRACTION99
3.4362-3.5730.210910270.170213566X-RAY DIFFRACTION99
3.573-3.73460.19310080.165613603X-RAY DIFFRACTION99
3.7346-3.93010.190210720.167713576X-RAY DIFFRACTION99
3.9301-4.17430.1969470.167613689X-RAY DIFFRACTION99
4.1743-4.49320.16610610.151413599X-RAY DIFFRACTION99
4.4932-4.93920.162310580.144513579X-RAY DIFFRACTION99
4.9392-5.63980.18710040.169413706X-RAY DIFFRACTION100
5.6398-7.05320.225510860.202513746X-RAY DIFFRACTION100
7.0532-19.98510.18029670.172312838X-RAY DIFFRACTION92
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)
10.41840.3389-0.28760.2349-0.28270.3782-0.0182-0.0218-0.03590.0576-0.01690.04060.00020.059200.2747-0.0056-0.01930.2787-0.00770.2448-7.2691-0.679287.8853
20.25170.1339-0.1077-0.0280.0410.3344-0.00480.00380.1039-0.02420.0336-0.0666-0.03460.0554-00.2938-0.00960.00390.2980.030.313313.812114.831563.5638
30.419-0.0349-0.05910.99090.02550.02630.0672-0.04620.08810.1058-0.00920.1164-0.06350.028100.2582-0.02050.00330.215-0.02050.2319-5.324915.560485.9746
40.17980.0673-0.31910.4327-0.05360.54190.0595-0.0816-0.04460.0519-0.0929-0.08820.0460.0729-00.21650.0093-0.06560.29960.00880.279513.5124-13.264282.3971
50.1759-0.14280.28470.0873-0.27130.3346-0.06330.06360.0136-0.0505-0.0345-0.2791-0.06170.206900.3168-0.03180.04090.31010.04640.27319.0669.142155.1796
60.4727-0.0164-0.54190.7921-0.00470.83770.1497-0.14170.03950.1767-0.0823-0.0974-0.2460.146700.2877-0.0553-0.06830.3268-0.02010.281619.89221.849483.6629
70.28940.3608-0.04520.57210.06230.3726-0.0242-0.0191-0.0914-0.0643-0.003-0.13740.0087-0.0184-00.24590.01840.03240.3161-0.00810.351219.7587-24.220160.9533
80.0943-0.2520.17960.2978-0.40440.1126-0.02670.14460.0066-0.1273-0.0504-0.2089-0.05780.0837-00.4253-0.01920.03850.33350.05180.314915.44877.292544.6457
90.46720.1508-0.12020.24090.26811.001-0.0528-0.0209-0.0938-0.14280.079-0.2849-0.10470.159500.2762-0.00260.02990.3628-0.01480.42330.7415-11.650360.9455
100.085-0.06840.03730.645-0.12790.227-0.002-0.0175-0.0503-0.1424-0.0002-0.037-0.0279-0.0019-00.3673-0.03710.08290.3414-0.03670.27336.8138-25.045339.6309
11-0.108-0.2751-0.09480.42650.30430.1228-0.06130.0863-0.0472-0.1490.0818-0.1913-0.0142-0.024800.4454-0.03630.00060.34820.02860.27515.591610.635339.808
120.63370.04480.06810.28630.01170.2085-0.16120.0848-0.0296-0.29560.0985-0.1664-0.02590.007600.3932-0.06390.11210.3308-0.02520.306719.1346-15.106134.9934
130.58180.03130.43390.563400.3759-0.070.18590.0176-0.1120.02150.01420.02830.0303-00.385-0.0385-0.00370.35020.01330.2256-15.5982-15.307734.4482
140.19270.26630.10810.21870.1807-0.0664-0.10650.02340.0164-0.37550.0583-0.0543-0.1184-0.0826-00.424-0.0466-0.02340.36160.04780.3406-2.915116.614844.3512
151.4913-0.06860.60410.16920.25470.37-0.18860.55660.3504-0.26450.11360.0424-0.05330.132-00.4909-0.10820.00930.51360.0860.2837-6.1941-5.513425.1308
160.33850.3586-0.18620.52360.00520.4050.00520.08210.0823-0.1290.09050.13110.05830.0448-00.33260.0121-0.05740.3820.04510.2794-30.4527-2.225249.4567
170.32670.19760.27170.41120.243-0.0283-0.10110.19480.0626-0.16950.11440.0222-0.0628-0.019300.3287-0.025-0.00680.3390.04020.2777-3.745920.829254.9201
180.73780.0747-0.24620.26560.36250.6306-0.00470.18510.2484-0.23950.11030.1484-0.1734-0.012-00.4361-0.028-0.07380.38680.10850.3003-25.72649.889439.0623
190.65290.3184-0.22550.37150.04670.37380.03080.03930.0454-0.01620.02310.15-0.05640.0172-00.2340.0208-0.01080.23190.0110.2441-26.88214.292673.1594
200.6251-0.1219-0.21980.1520.20750.08-0.05910.00660.0979-0.09180.06640.00940.0962-0.018200.2511-0.0032-0.02210.28540.0110.25593.684920.067463.4438
210.4617-0.12610.2140.67270.05410.34910.04510.10450.23540.04630.03080.1782-0.2920.0209-00.36630.0131-0.00020.28420.06430.3528-25.502819.265866.0363
220.20540.2407-0.26570.358-0.16790.27270.067-0.0409-0.01980.1357-0.07390.0913-0.06450.01300.37090.03250.01220.25760.00680.25340.71270.8585173.0093
230.25660.0105-0.3543-0.1042-0.02710.41550.143-0.04670.09880.1689-0.01290.0344-0.16410.0227-00.24340.0184-0.0110.17580.02580.177162.110316.3584148.9085
240.36620.066-0.05350.8071-0.17080.10720.071-0.03190.04860.1242-0.04290.0731-0.0717-0.007700.37120.02010.03820.1886-0.00760.200242.775517.2377170.9682
250.17340.1053-0.33630.5658-0.11970.53180.0817-0.0499-0.04280.0937-0.1376-0.0898-0.03080.021800.2955-0.0025-0.08390.29080.0360.260661.4959-11.7497167.721
260.196-0.22010.10190.0987-0.41460.31330.0289-0.03180.04050.1429-0.0171-0.1091-0.1283-0.009100.31980.0418-0.03080.21540.02720.23767.391610.6719140.5889
270.3212-0.0334-0.39810.84960.15660.48180.1924-0.13650.02040.2557-0.1469-0.0898-0.26750.083700.388-0.0452-0.08850.28160.01360.241267.90943.57168.8966
280.21050.25280.08260.7325-0.0260.629-0.0062-0.0061-0.0857-0.0068-0.0083-0.1105-0.01070.025-00.20760.0318-0.03440.28410.02820.300267.9932-22.6692146.2709
290.0804-0.39430.10060.537-0.72970.00670.0106-0.00140.00890.062-0.0635-0.2203-0.0152-0.0017-00.28790.0593-0.03230.23780.03530.243363.88488.8078129.9456
300.1815-0.0829-0.16440.24650.30021.12160.0123-0.0319-0.04890.01720.0197-0.209-0.23940.16100.2589-0.0019-0.0510.29360.04170.342879.0082-10.1378146.3808
310.18580.3289-0.05450.92140.04640.4288-0.07070.0535-0.0794-0.10020.0482-0.0256-0.0126-0.0662-00.21850.0255-0.00280.26570.00970.211655.3314-23.5628124.8459
32-0.1474-0.1589-0.12380.4819-0.1811-0.0182-0.00040.04-0.04050.20450.0508-0.07530.0631-0.06800.28810.0649-0.0370.26970.00950.229654.147912.1581124.9928
330.38620.00270.02340.59240.10710.5056-0.11660.03190.0018-0.2410.0508-0.1188-0.04080.0227-00.24150.01050.02880.25030.01180.263567.693-13.6425120.3255
340.18710.0516-0.12211.1392-0.09750.1353-0.04240.0198-0.0126-0.03950.03750.10830.0588-0.075800.24890.0142-0.050.38810.01010.224933.0045-13.7481119.3838
35-0.07760.07210.06550.41590.14980.0757-0.02460.10260.0193-0.04970.10180.0006-0.0974-0.0701-00.3120.0402-0.02230.31780.01290.265145.571618.1597129.5188
360.2956-0.0225-0.39150.5549-0.0940.51040.0180.07820.0749-0.14580.0706-0.0207-0.0078-0.078200.28620.0205-0.01870.34960.01150.22642.602-3.6648110.1668
370.49040.31980.25890.4891-0.04520.190.02250.080.09130.02440.05730.13150.02410.006600.22320.10450.0020.36670.08170.254317.9317-0.6652134.3267
380.49190.17110.31970.28890.2881-0.032-0.08480.14280.0315-0.06210.10080.0601-0.0916-0.074200.24720.05510.00330.27440.06560.197944.623622.3401140.0555
390.94750.122-0.08830.30610.34130.6972-0.00880.26640.185-0.14440.13990.1555-0.1632-0.074600.33280.0776-0.01370.42760.11820.335322.544711.3252124.0329
400.36280.2278-0.29270.47190.00710.36450.0886-0.00220.060.10890.01430.1637-0.0974-0.083600.31540.0960.04690.29460.04940.30821.31865.8274158.0816
410.7073-0.0254-0.13610.04430.1737-0.03680.04260.13030.13940.12650.05750.1112-0.08-0.12100.25820.0372-0.01160.21630.03090.210951.968321.5439148.6336
420.75880.0410.11680.25930.09390.58350.10050.09830.2460.17160.01260.2356-0.3494-0.0037-00.38970.10880.07780.27130.07750.352722.742620.8058150.9401
430.1107-0.10630.00150.44540.04080.09880.00690.0160.0064-0.0595-0.0264-0.07970.0207-0.045700.2948-0.01790.02980.2421-0.00660.219927.2751109.933271.4846
440.1454-0.37360.15910.2142-0.38430.20950.07690.0264-0.0223-0.1252-0.0511-0.00070.01930.0686-00.25160.01290.01420.23390.02260.281441.354278.655681.3696
450.58430.06680.02820.4464-0.09970.37370.04160.0515-0.0846-0.2158-0.0235-0.10840.0051-0.0100.3929-0.00070.03670.3003-0.01270.287830.951397.510361.2781
460.0135-0.1308-0.02210.85930.05910.41670.04650.00910.08070.0514-0.033-0.0355-0.0569-0.0074-00.2389-0.0401-0.00180.3095-0.00850.274542.9898111.173190.7985
470.31890.25-0.07320.3395-0.0637-0.14180.0266-0.0316-0.0858-0.0614-0.0387-0.16710.02510.017700.3541-0.0048-0.02230.28290.02060.322242.531375.459792.3022
480.4216-0.1711-0.38120.41250.07560.89550.0111-0.02780.0755-0.08410.0024-0.10210.07390.109200.2791-0.0030.02090.32550.02240.292151.7483100.854881.0051
490.2966-0.1552-0.02530.79090.05780.5811-0.05750.01180.05690.10670.0189-0.00380.06660.062200.25390.0063-0.04050.35090.01040.267640.2884101.7506113.6912
500.02490.21960.12260.27720.24920.022-0.0316-0.0419-0.09220.00020.0678-0.18960.04680.051600.41190.00910.0090.3313-0.00750.338535.477169.502998.8392
510.13370.2907-0.01880.9303-0.27941.0827-0.0506-0.02140.0196-0.09360.0216-0.30490.2130.2261-00.22420.0446-0.03430.35270.00370.306852.400491.7672107.9229
520.2858-0.162-0.10630.41960.0977-0.0845-0.0414-0.0152-0.01020.13520.00130.0860.0827-0.018900.34930.03870.00220.35670.03040.27921.322388.5324122.7562
53-0.04690.08080.09960.1170.06180.236-0.052-0.0347-0.08160.080.05110.01190.14190.040200.34810.00020.04450.3065-0.00520.353425.34265.196696.0557
540.9753-0.2093-0.09060.1747-0.0130.1144-0.0568-0.0759-0.13670.18880.04090.08570.0465-0.0036-00.34730.0678-0.01040.2990.03110.294632.790676.573121.9157
550.4651-0.015-0.12180.33430.23750.6076-0.0477-0.0168-0.08450.09050.03160.128-0.0099-0.05200.2925-0.01290.05160.26450.02150.33420.20481.7404111.422
560.22540.1814-0.16130.1069-0.02850.2621-0.0484-0.02410.0284-0.01760.04230.02510.106-0.020800.2966-0.02140.02370.2481-0.0170.300519.789865.786186.1975
570.6549-0.00850.18120.4645-0.00680.5963-0.07370.0316-0.3280.20830.04270.12950.19680.0536-00.37730.01220.05770.26790.02260.41447.347566.9617112.8573
580.3949-0.1904-0.04010.4088-0.10250.149-0.01020.0449-0.0556-0.0136-0.01850.07770.0027-0.0481-00.2897-0.0451-0.00520.2804-0.0320.337-7.072386.373787.9977
590.27660.0648-0.0392-0.0151-0.02240.0448-0.12760.0403-0.25280.01670.01560.14210.1152-0.040700.30010.00440.02380.2391-0.0170.323523.020570.897176.5295
600.03050.039-0.14440.68790.0060.3589-0.04770.0137-0.07070.0872-0.01330.09390.0769-0.042-00.2447-0.0630.03460.221-0.03680.344-4.350469.982186.9353
610.2461-0.1073-0.10250.57780.17630.22060.01380.0078-0.047-0.1054-0.0615-0.02490.0251-0.0132-00.326-0.023-0.020.2932-0.02670.2645.013798.882670.1991
620.4471-0.19640.2849-0.0296-0.28920.26930.11750.1235-0.1757-0.2051-0.11980.1140.08690.0194-00.32740.00660.01270.2964-0.01060.341732.595776.598974.3855
630.68790.059-0.06520.41680.06330.2180.04310.11-0.1962-0.3079-0.10030.06150.0386-0.0679-00.3754-0.0244-0.02610.3135-0.06810.31276.005183.670663.9101
640.1305-0.0129-0.03480.3721-0.1570.10720.0734-0.01250.046-0.1089-0.0266-0.1023-0.02910.0144-00.364-0.01750.06730.3024-0.01820.295275.0433111.4632157.0998
650.1528-0.1441-0.05840.1672-0.32190.26510.0629-0.01930.0157-0.18170.0081-0.1115-0.00590.121800.23070.0217-0.0140.2871-0.00950.287789.036980.158167.2098
660.4527-0.05980.00480.35610.29390.55020.09990.0359-0.0209-0.305-0.0041-0.2148-0.07320.066100.4087-0.00470.07750.2992-0.02910.302878.848199.0095146.9422
670.5051-0.08880.09060.67660.05720.420.07690.0460.0505-0.10380.0391-0.1526-0.12420.0564-00.2027-0.0840.0680.3443-0.07810.35490.556112.6754176.6372
680.0897-0.0352-0.09370.2440.0429-0.0792-0.0454-0.1211-0.0174-0.12980.0945-0.10350.04340.136200.3219-0.0215-0.02960.3876-0.02790.408590.153577.0139178.1136
690.70270.57950.33460.5298-0.03590.97530.0490.1044-0.0589-0.13980.1234-0.34010.11710.313300.2666-0.02260.07960.421-0.09770.430999.3231102.4428166.8817
700.37620.0267-0.24120.77390.17770.2416-0.0235-0.09110.07740.09350.1-0.07290.04060.1273-00.1981-0.0051-0.06640.4731-0.05310.330987.6753103.269199.4393
71-0.07150.07920.07920.38820.0957-0.0348-0.0746-0.0793-0.0476-0.05860.2197-0.2159-0.02670.221200.3470.0291-0.00650.3912-0.03280.370683.013271.0392184.5768
720.3745-0.0452-0.02470.71050.00850.6789-0.0426-0.1078-0.03080.01240.1266-0.30110.17840.3195-00.24960.0362-0.03130.5463-0.08330.487499.76893.2697193.8236
730.0898-0.0112-0.23820.4640.31550.1753-0.0685-0.12470.00960.13790.04380.01330.08820.1022-00.26110.0543-0.04850.38770.03570.225568.636390.1242208.3652
74-0.10350.09580.03670.14160.24130.265-0.0819-0.0584-0.05460.1290.0461-0.00820.18950.037700.34210.06030.03960.32610.00990.334872.905166.7205181.7084
750.42450.0656-0.18490.4318-0.2011.0135-0.2193-0.1859-0.26440.25680.0605-0.00380.24320.3354-00.29560.1281-0.04480.44480.04970.349580.05678.1054207.6894
760.526-0.2282-0.02230.43530.19610.7996-0.0681-0.0225-0.09570.05080.01320.0757-0.00770.044300.23860.00460.03080.24780.01350.296447.597983.2957196.762
770.15840.0753-0.1260.26290.05690.1642-0.0985-0.0166-0.05730.02640.03570.01560.1319-0.008800.28750.02420.00120.2948-0.0040.293467.468667.3208171.749
780.2804-0.150.22090.6739-0.17510.8804-0.0871-0.0746-0.19660.21970.04910.12720.27790.168600.38350.06110.03550.3170.03150.385654.899368.4191198.1987
790.6751-0.1478-0.41510.42360.09070.44350.0330.0211-0.0326-0.0574-0.08320.1215-0.0060.00200.2464-0.0239-0.04260.2577-0.03490.2940.559987.8931173.2392
800.3192-0.0012-0.11480.0190.09990.1598-0.0492-0.0117-0.2051-0.0642-0.00650.10670.06410.005-00.22570.02460.00740.2289-0.00690.260170.8272.4455162.1193
81-0.00520.0048-0.13330.8475-0.02690.5131-0.0588-0.0372-0.09610.0735-0.01510.150.12540.007900.2106-0.01570.0070.1985-0.02630.294343.348671.5269172.1994
820.4415-0.1813-0.06180.56860.17530.17050.0704-0.0202-0.0263-0.2233-0.1195-0.0438-0.07450.0387-00.3270.0107-0.02230.264-0.02020.225552.8037100.4071155.5098
830.4437-0.16590.1419-0.0062-0.02820.21990.1040.0041-0.0349-0.3075-0.0206-0.09910.05980.0164-00.30750.01180.03170.2833-0.02510.35680.37978.1352160.0621
840.7742-0.0953-0.15320.59240.12820.42410.08440.0976-0.2104-0.2997-0.11510.06230.0247-0.0092-00.34510.0287-0.05550.2713-0.04930.259953.899885.1903149.2598
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection detailsAuth asym-IDAuth seq-ID
1X-RAY DIFFRACTION1(chain A and resid 1:98)A1 - 98
2X-RAY DIFFRACTION2(chain A and resid 99:167)A99 - 167
3X-RAY DIFFRACTION3(chain A and resid 168:295)A168 - 295
4X-RAY DIFFRACTION4(chain B and resid 1:98)B1 - 98
5X-RAY DIFFRACTION5(chain B and resid 99:167)B99 - 167
6X-RAY DIFFRACTION6(chain B and resid 168:295)B168 - 295
7X-RAY DIFFRACTION7(chain C and resid 1:98)C1 - 98
8X-RAY DIFFRACTION8(chain C and resid 99:167)C99 - 167
9X-RAY DIFFRACTION9(chain C and resid 168:295)C168 - 295
10X-RAY DIFFRACTION10(chain D and resid 1:98)D1 - 98
11X-RAY DIFFRACTION11(chain D and resid 99:167)D99 - 167
12X-RAY DIFFRACTION12(chain D and resid 168:295)D168 - 295
13X-RAY DIFFRACTION13(chain E and resid 1:98)E1 - 98
14X-RAY DIFFRACTION14(chain E and resid 99:167)E99 - 167
15X-RAY DIFFRACTION15(chain E and resid 168:295)E168 - 295
16X-RAY DIFFRACTION16(chain F and resid 1:98)F1 - 98
17X-RAY DIFFRACTION17(chain F and resid 99:167)F99 - 167
18X-RAY DIFFRACTION18(chain F and resid 168:295)F168 - 295
19X-RAY DIFFRACTION19(chain G and resid 1:98)G1 - 98
20X-RAY DIFFRACTION20(chain G and resid 99:167)G99 - 167
21X-RAY DIFFRACTION21(chain G and resid 168:295)G168 - 295
22X-RAY DIFFRACTION22(chain H and resid 1:98)H1 - 98
23X-RAY DIFFRACTION23(chain H and resid 99:167)H99 - 167
24X-RAY DIFFRACTION24(chain H and resid 168:295)H168 - 295
25X-RAY DIFFRACTION25(chain I and resid 1:98)I1 - 98
26X-RAY DIFFRACTION26(chain I and resid 99:167)I99 - 167
27X-RAY DIFFRACTION27(chain I and resid 168:295)I168 - 295
28X-RAY DIFFRACTION28(chain J and resid 1:98)J1 - 98
29X-RAY DIFFRACTION29(chain J and resid 99:167)J99 - 167
30X-RAY DIFFRACTION30(chain J and resid 168:295)J168 - 295
31X-RAY DIFFRACTION31(chain K and resid 1:98)K1 - 98
32X-RAY DIFFRACTION32(chain K and resid 99:167)K99 - 167
33X-RAY DIFFRACTION33(chain K and resid 168:295)K168 - 295
34X-RAY DIFFRACTION34(chain L and resid 1:98)L1 - 98
35X-RAY DIFFRACTION35(chain L and resid 99:167)L99 - 167
36X-RAY DIFFRACTION36(chain L and resid 168:295)L168 - 295
37X-RAY DIFFRACTION37(chain M and resid 1:98)M1 - 98
38X-RAY DIFFRACTION38(chain M and resid 99:167)M99 - 167
39X-RAY DIFFRACTION39(chain M and resid 168:295)M168 - 295
40X-RAY DIFFRACTION40(chain N and resid 1:98)N1 - 98
41X-RAY DIFFRACTION41(chain N and resid 99:167)N99 - 167
42X-RAY DIFFRACTION42(chain N and resid 168:295)N168 - 295
43X-RAY DIFFRACTION43(chain O and resid 1:98)O1 - 98
44X-RAY DIFFRACTION44(chain O and resid 99:167)O99 - 167
45X-RAY DIFFRACTION45(chain O and resid 168:295)O168 - 295
46X-RAY DIFFRACTION46(chain P and resid 1:98)P1 - 98
47X-RAY DIFFRACTION47(chain P and resid 99:167)P99 - 167
48X-RAY DIFFRACTION48(chain P and resid 168:295)P168 - 295
49X-RAY DIFFRACTION49(chain Q and resid 1:98)Q1 - 98
50X-RAY DIFFRACTION50(chain Q and resid 99:167)Q99 - 167
51X-RAY DIFFRACTION51(chain Q and resid 168:295)Q168 - 295
52X-RAY DIFFRACTION52(chain R and resid 1:98)R1 - 98
53X-RAY DIFFRACTION53(chain R and resid 99:167)R99 - 167
54X-RAY DIFFRACTION54(chain R and resid 168:295)R168 - 295
55X-RAY DIFFRACTION55(chain S and resid 1:98)S1 - 98
56X-RAY DIFFRACTION56(chain S and resid 99:167)S99 - 167
57X-RAY DIFFRACTION57(chain S and resid 168:295)S168 - 295
58X-RAY DIFFRACTION58(chain T and resid 1:98)T1 - 98
59X-RAY DIFFRACTION59(chain T and resid 99:167)T99 - 167
60X-RAY DIFFRACTION60(chain T and resid 168:295)T168 - 295
61X-RAY DIFFRACTION61(chain U and resid 1:98)U1 - 98
62X-RAY DIFFRACTION62(chain U and resid 99:167)U99 - 167
63X-RAY DIFFRACTION63(chain U and resid 168:295)U168 - 295
64X-RAY DIFFRACTION64(chain V and resid 1:98)V1 - 98
65X-RAY DIFFRACTION65(chain V and resid 99:167)V99 - 167
66X-RAY DIFFRACTION66(chain V and resid 168:295)V168 - 295
67X-RAY DIFFRACTION67(chain W and resid 1:98)W1 - 98
68X-RAY DIFFRACTION68(chain W and resid 99:167)W99 - 167
69X-RAY DIFFRACTION69(chain W and resid 168:295)W168 - 295
70X-RAY DIFFRACTION70(chain X and resid 1:98)X1 - 98
71X-RAY DIFFRACTION71(chain X and resid 99:167)X99 - 167
72X-RAY DIFFRACTION72(chain X and resid 168:295)X168 - 295
73X-RAY DIFFRACTION73(chain Y and resid 1:98)Y1 - 98
74X-RAY DIFFRACTION74(chain Y and resid 99:167)Y99 - 167
75X-RAY DIFFRACTION75(chain Y and resid 168:295)Y168 - 295
76X-RAY DIFFRACTION76(chain Z and resid 1:98)Z1 - 98
77X-RAY DIFFRACTION77(chain Z and resid 99:167)Z99 - 167
78X-RAY DIFFRACTION78(chain Z and resid 168:295)Z168 - 295
79X-RAY DIFFRACTION79(chain a and resid 1:98)a1 - 98
80X-RAY DIFFRACTION80(chain a and resid 99:167)a99 - 167
81X-RAY DIFFRACTION81(chain a and resid 168:295)a168 - 295
82X-RAY DIFFRACTION82(chain b and resid 1:98)b1 - 98
83X-RAY DIFFRACTION83(chain b and resid 99:167)b99 - 167
84X-RAY DIFFRACTION84(chain b and resid 168:295)b168 - 295

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