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- PDB-4uv2: Structure of the curli transport lipoprotein CsgG in a non-lipida... -

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Basic information

Entry
Database: PDB / ID: 4uv2
TitleStructure of the curli transport lipoprotein CsgG in a non-lipidated, pre-pore conformation
ComponentsCURLI PRODUCTION TRANSPORT COMPONENT CSGG
KeywordsTRANSPORT PROTEIN / OUTER MEMBRANE PROTEIN
Function / homology
Function and homology information


curli secretion complex / curli assembly / protein secretion by the type VIII secretion system / protein transmembrane transport / single-species biofilm formation / cell outer membrane / outer membrane-bounded periplasmic space / identical protein binding / plasma membrane
Similarity search - Function
Curli production assembly/transport component CsgG / Curli production assembly/transport component CsgG / Prokaryotic membrane lipoprotein lipid attachment site profile.
Similarity search - Domain/homology
Curli production assembly/transport component CsgG
Similarity search - Component
Biological speciesESCHERICHIA COLI STR. K-12 SUBSTR. MC4100 (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.8 Å
AuthorsGoyal, P. / Krasteva, P.V. / Gerven, N.V. / Gubellini, F. / Broeck, I.V.D. / Troupiotis-Tsailaki, A. / Jonckheere, W. / Pehau-Arnaudet, G. / Pinkner, J.S. / Chapman, M.R. ...Goyal, P. / Krasteva, P.V. / Gerven, N.V. / Gubellini, F. / Broeck, I.V.D. / Troupiotis-Tsailaki, A. / Jonckheere, W. / Pehau-Arnaudet, G. / Pinkner, J.S. / Chapman, M.R. / Hultgren, S.J. / Howorka, S. / Fronzes, R. / Remaut, H.
CitationJournal: Nature / Year: 2014
Title: Structural and mechanistic insights into the bacterial amyloid secretion channel CsgG.
Authors: Parveen Goyal / Petya V Krasteva / Nani Van Gerven / Francesca Gubellini / Imke Van den Broeck / Anastassia Troupiotis-Tsaïlaki / Wim Jonckheere / Gérard Péhau-Arnaudet / Jerome S Pinkner ...Authors: Parveen Goyal / Petya V Krasteva / Nani Van Gerven / Francesca Gubellini / Imke Van den Broeck / Anastassia Troupiotis-Tsaïlaki / Wim Jonckheere / Gérard Péhau-Arnaudet / Jerome S Pinkner / Matthew R Chapman / Scott J Hultgren / Stefan Howorka / Rémi Fronzes / Han Remaut /
Abstract: Curli are functional amyloid fibres that constitute the major protein component of the extracellular matrix in pellicle biofilms formed by Bacteroidetes and Proteobacteria (predominantly of the α ...Curli are functional amyloid fibres that constitute the major protein component of the extracellular matrix in pellicle biofilms formed by Bacteroidetes and Proteobacteria (predominantly of the α and γ classes). They provide a fitness advantage in pathogenic strains and induce a strong pro-inflammatory response during bacteraemia. Curli formation requires a dedicated protein secretion machinery comprising the outer membrane lipoprotein CsgG and two soluble accessory proteins, CsgE and CsgF. Here we report the X-ray structure of Escherichia coli CsgG in a non-lipidated, soluble form as well as in its native membrane-extracted conformation. CsgG forms an oligomeric transport complex composed of nine anticodon-binding-domain-like units that give rise to a 36-stranded β-barrel that traverses the bilayer and is connected to a cage-like vestibule in the periplasm. The transmembrane and periplasmic domains are separated by a 0.9-nm channel constriction composed of three stacked concentric phenylalanine, asparagine and tyrosine rings that may guide the extended polypeptide substrate through the secretion pore. The specificity factor CsgE forms a nonameric adaptor that binds and closes off the periplasmic face of the secretion channel, creating a 24,000 Å(3) pre-constriction chamber. Our structural, functional and electrophysiological analyses imply that CsgG is an ungated, non-selective protein secretion channel that is expected to employ a diffusion-based, entropy-driven transport mechanism.
History
DepositionAug 4, 2014Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 24, 2014Provider: repository / Type: Initial release
Revision 1.1Dec 17, 2014Group: Database references

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
B: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
C: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
D: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
E: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
F: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
G: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
H: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
I: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
J: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
K: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
L: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
M: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
N: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
O: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
P: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)466,80316
Polymers466,80316
Non-polymers00
Water0
1
A: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
B: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
C: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
D: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
E: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
F: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
G: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
H: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)233,4028
Polymers233,4028
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area32460 Å2
ΔGint-247.6 kcal/mol
Surface area92790 Å2
MethodPISA
2
I: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
J: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
K: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
L: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
M: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
N: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
O: CURLI PRODUCTION TRANSPORT COMPONENT CSGG
P: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)233,4028
Polymers233,4028
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area37900 Å2
ΔGint-143.9 kcal/mol
Surface area89190 Å2
MethodPISA
3
A: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
B: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
C: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
D: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
E: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
F: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
G: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
H: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
11
I: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
12
J: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
13
K: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
14
L: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
15
M: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
16
N: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
17
O: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
18
P: CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Theoretical massNumber of molelcules
Total (without water)29,1751
Polymers29,1751
Non-polymers00
Water0
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)101.330, 103.600, 141.740
Angle α, β, γ (deg.)111.33, 90.55, 118.21
Int Tables number1
Space group name H-MP1
Noncrystallographic symmetry (NCS)NCS oper:
IDCodeMatrixVector
1given(0.721, -0.653, -0.232), (0.692, 0.698, 0.184), (0.042, -0.294, 0.955)53.34159, -62.85626, 6.13827
2given(0.109, -0.86, -0.499), (0.988, 0.04, 0.147), (-0.106, -0.509, 0.854)127.02126, -70.55044, 30.65374
3given(-0.554, -0.525, -0.646), (0.729, -0.681, -0.071), (-0.403, -0.51, 0.76)182.90945, -19.27828, 60.27341
4given(-0.788, 0.132, -0.601), (0.106, -0.933, -0.343), (-0.606, -0.334, 0.722)185.703, 56.1778, 76.24419
5given(-0.521, 0.767, -0.375), (-0.57, -0.639, -0.516), (-0.635, -0.055, 0.77)134.32648, 117.07698, 69.20484
6given(0.113, 0.988, -0.108), (-0.872, 0.046, -0.487), (-0.476, 0.149, 0.867)59.09249, 125.42868, 45.12075
7given(0.763, 0.646, 0.038), (-0.617, 0.744, -0.255), (-0.193, 0.171, 0.966)4.18739, 73.1925, 14.9601
8given(0.419, -0.854, 0.309), (-0.846, -0.491, -0.207), (0.328, -0.175, -0.928)-7.7236, 86.08511, 262.58951

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Components

#1: Protein
CURLI PRODUCTION TRANSPORT COMPONENT CSGG


Mass: 29175.193 Da / Num. of mol.: 16
Source method: isolated from a genetically manipulated source
Details: NON-LIPIDATED, SOLUBLE FORM
Source: (gene. exp.) ESCHERICHIA COLI STR. K-12 SUBSTR. MC4100 (bacteria)
Plasmid: PASK-IBA2 / Production host: ESCHERICHIA COLI B (bacteria) / Strain (production host): B834 / Variant (production host): DE3 / References: UniProt: P0AEA2
Sequence detailsMATURE CSGG, NON-LIPIDATED C1S MUTANT

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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: 2.48 Å3/Da / Density % sol: 50 % / Description: NONE
Crystal growpH: 4.2
Details: 100 MM SODIUM ACETATE PH 4.2, 8% PEG 4000, 100 MM SODIUM MALONATE PH 7.0

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: Diamond / Beamline: I04 / Wavelength: 0.9795
DetectorType: ADSC CCD / Detector: CCD / Date: May 5, 2012
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9795 Å / Relative weight: 1
ReflectionResolution: 2.8→30 Å / Num. obs: 112419 / % possible obs: 98.7 % / Observed criterion σ(I): 2 / Redundancy: 11.2 % / Biso Wilson estimate: 46.8 Å2 / Rmerge(I) obs: 0.15 / Net I/σ(I): 9.82
Reflection shellResolution: 2.8→2.9 Å / Redundancy: 7 % / Rmerge(I) obs: 0.81 / Mean I/σ(I) obs: 2 / % possible all: 98.3

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
XDSdata reduction
XSCALEdata scaling
XSCALEphasing
RefinementMethod to determine structure: SAD
Starting model: NONE

Resolution: 2.8→29.765 Å / SU ML: 0.35 / σ(F): 2.12 / Phase error: 23.79 / Stereochemistry target values: MLHL
Details: DISORDERED SIDECHAINS WERE MODELED STEREOCHEMICALLY AND ARE INDICATED BY A 0 OCCUPANCY
RfactorNum. reflection% reflection
Rfree0.2337 5620 5 %
Rwork0.1881 --
obs0.1903 112369 98.98 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Displacement parametersBiso mean: 57.3 Å2
Refinement stepCycle: LAST / Resolution: 2.8→29.765 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms28853 0 0 0 28853
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.0129326
X-RAY DIFFRACTIONf_angle_d1.31439767
X-RAY DIFFRACTIONf_dihedral_angle_d14.38210791
X-RAY DIFFRACTIONf_chiral_restr0.0574606
X-RAY DIFFRACTIONf_plane_restr0.0075141
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8-2.83180.32991750.27773542X-RAY DIFFRACTION98
2.8318-2.86510.31681800.25573476X-RAY DIFFRACTION98
2.8651-2.90.29022000.24043585X-RAY DIFFRACTION99
2.9-2.93670.31642050.24043493X-RAY DIFFRACTION98
2.9367-2.97530.28461860.22973586X-RAY DIFFRACTION99
2.9753-3.0160.2751980.22763524X-RAY DIFFRACTION99
3.016-3.05910.31481840.23433517X-RAY DIFFRACTION99
3.0591-3.10470.30181830.24163565X-RAY DIFFRACTION99
3.1047-3.15310.26221760.22363619X-RAY DIFFRACTION99
3.1531-3.20480.29951600.22313509X-RAY DIFFRACTION99
3.2048-3.260.26741950.22933592X-RAY DIFFRACTION99
3.26-3.31920.31191900.22373525X-RAY DIFFRACTION99
3.3192-3.38290.2861920.22753601X-RAY DIFFRACTION99
3.3829-3.45190.25672130.19593499X-RAY DIFFRACTION99
3.4519-3.52680.24631720.19863551X-RAY DIFFRACTION99
3.5268-3.60870.24231930.19133568X-RAY DIFFRACTION99
3.6087-3.69880.23361680.17823564X-RAY DIFFRACTION99
3.6988-3.79860.21051740.16143588X-RAY DIFFRACTION99
3.7986-3.91020.19011840.15723571X-RAY DIFFRACTION99
3.9102-4.03610.20991890.15843591X-RAY DIFFRACTION99
4.0361-4.180.19761990.1533531X-RAY DIFFRACTION99
4.18-4.34680.18541690.14633572X-RAY DIFFRACTION99
4.3468-4.5440.18331810.14133599X-RAY DIFFRACTION99
4.544-4.78270.19261970.14013556X-RAY DIFFRACTION99
4.7827-5.08090.20651870.1613617X-RAY DIFFRACTION99
5.0809-5.4710.22181960.18343545X-RAY DIFFRACTION100
5.471-6.01750.21171840.18243572X-RAY DIFFRACTION100
6.0175-6.87880.23161990.19063567X-RAY DIFFRACTION100
6.8788-8.63140.20121970.19163578X-RAY DIFFRACTION100
8.6314-29.76670.22141940.20193546X-RAY DIFFRACTION99
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)
11.2322-0.3955-2.03880.29070.9792.52460.17170.41350.2284-0.1074-0.07950.1463-0.2664-0.3961-0.05290.3280.043-0.03840.29340.09070.400444.407829.0934115.7749
23.288-0.59330.93541.44261.72717.4211-0.123-0.60930.53050.0874-0.181-0.1567-0.7548-0.3057-0.07650.36510.02840.00020.3011-0.00280.370343.821335.843140.4966
35.1022-0.2605-0.84112.98452.00283.3342-0.1761.77130.1848-0.9933-0.165-0.2704-0.80910.0031-0.0660.5957-0.0874-0.11510.91350.05910.386945.051327.281292.7678
43.59990.6542-2.01662.3551-0.24236.6951-0.1721.01090.5521-0.71920.18480.0982-0.5104-0.3072-0.10780.5358-0.0573-0.11820.53990.12590.50542.338628.731499.7031
55.901-0.4049-2.36083.04540.35635.91610.02430.85240.5086-0.4142-0.12460.634-0.4186-1.29480.03360.4770.0498-0.15880.65270.04740.581929.120229.8234106.3988
67.01941.0461-1.4332.8276-0.68659.5125-0.20530.77210.0213-0.11710.10.165-0.5279-0.95910.06430.29710.1074-0.0140.3298-0.01120.447131.5265.4896104.6473
79.46873.6555-6.32621.0076-1.66743.43540.24360.80790.7084-0.05140.10210.2609-0.1983-0.6555-0.28640.2969-0.0001-0.0590.38270.04430.394344.51569.3275105.136
83.84290.1778-0.57546.16694.4525.8589-0.0291-0.15090.27060.3509-0.16750.4205-0.1852-0.12920.13380.32050.0008-0.0120.23950.05540.251833.261318.1903131.2073
93.47470.3072-2.22233.9032-2.39115.74720.35740.6387-0.0344-0.64980.00420.0557-0.53840.2982-0.3260.48860.0085-0.10480.4876-0.11080.435346.54254.452388.6276
101.71371.4384-2.51964.4035-2.57843.3655-0.3460.4352-0.1464-0.87850.1429-0.11230.5489-0.52980.10870.3821-0.0406-0.08650.4105-0.07480.350642.70981.462298.4594
118.15952.9919-1.70382.05114.99425.08340.14591.08720.61310.0834-0.34970.5151-0.3664-0.17870.25480.6142-0.0215-0.14530.67650.06780.411339.940312.722686.021
123.28281.0116-3.26643.9684-1.26667.2894-0.2410.9591-0.2307-0.35350.08020.29860.3797-1.24110.00660.31690.0122-0.05370.6677-0.05820.466830.2211-2.3649100.1108
132.8040.4364-1.08572.55240.4914.6227-0.77440.6661-0.1677-0.67980.4358-0.09860.6018-0.41490.46170.6847-0.2727-0.01990.6472-0.12280.724243.5283-22.0215101.2855
142.53440.9612-2.35390.8449-0.81762.7853-0.12870.2287-0.2113-0.17670.0480.03140.2716-0.29720.06850.2547-0.0027-0.06060.25940.01860.291550.1439-5.4859111.9167
153.57520.0768-3.74292.49141.64665.04320.12180.276-0.487-0.2611-0.32250.8678-0.1688-0.6619-0.02590.4336-0.0346-0.02820.3569-0.00560.383630.8941-5.1948128.1642
163.62681.4682-1.04172.0983-1.53686.07920.3755-0.11530.10110.0437-0.05520.1316-0.49050.81670.07040.36160.05970.00330.2234-0.06240.362862.0367-10.3003102.2105
170.86830.3107-2.43980.1605-0.87946.5493-0.04570.9848-0.3781-0.76990.0709-0.30050.23240.13360.22080.582-0.03990.04930.8524-0.16740.499863.0718-12.279876.816
181.98330.5784-2.08970.0477-1.93499.0088-0.18770.298-0.3017-0.1821-0.1725-0.17680.44390.04940.16820.47590.02220.03830.3133-0.0910.374859.1627-14.3106101.2783
195.6317-1.0555-2.32735.3985-1.06549.02430.20490.3282-0.2903-0.1422-0.2358-0.0603-0.2653-0.772-0.14130.4487-0.00660.01550.7411-0.14710.473553.0811-10.183185.9641
203.42731.3691-1.85842.1587-1.4626.7124-0.39170.5548-0.9829-0.8350.0872-0.20491.5961-0.53860.2250.7236-0.14740.09110.4637-0.17660.71451.3228-24.9652103.1586
211.25980.5272-2.03035.9806-1.40156.34950.0121-0.0056-0.017-0.0672-0.1833-0.15430.53320.22310.23610.12420.0294-0.08860.3449-0.06990.49773.6282-23.5813114.4688
22-0.0430.46490.42376.7125-5.06314.02540.04240.026-0.1406-0.58070.0760.00140.4960.1256-0.16950.2750.08260.04080.3151-0.03090.421271.354-10.812110.7157
239.8517-3.4422-8.42874.00491.68837.9640.47520.1332-0.51980.1115-0.25820.0192-0.6034-0.1423-0.20660.2352-0.0106-0.03230.22580.03540.299951.0837-12.6564128.9263
249.8745-1.2767-7.4923.454-0.58355.6074-0.36620.2213-1.524-0.27570.01630.43560.5619-0.55510.4280.5173-0.01130.02280.2643-0.02340.463348.579-21.544131.0981
253.8784-1.06172.01096.6432-1.27920.8670.33191.68950.0062-1.4184-0.4137-0.6459-0.65540.00520.01070.34420.03450.0490.9028-0.06740.605283.6539-11.660798.587
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1124.46640.9471-2.09592.2788-2.06982.9893-0.63730.7131-1.8240.0851-0.18470.13141.9399-0.54230.83992.2377-0.12530.1620.39960.00840.905755.0295-45.0229166.3915
1130.92220.1164-0.77940.25050.63932.1779-0.1691-0.0077-0.3330.1072-0.02470.03890.7406-0.13030.23060.6178-0.0366-0.00080.29250.05940.408942.85-24.2578161.1919
1142.8507-0.1687-0.82282.8506-0.28956.44840.0163-0.4233-0.48250.3492-0.13370.14331.215-0.66390.01460.6668-0.21440.07110.48680.05220.544626.255-28.4084168.6874
1151.44980.9231.1431.71221.25691.75070.19680.1715-0.52780.42260.47370.00010.6513-1.8832-0.55410.5192-0.4564-0.03691.21040.19580.721614.0547-11.0947159.0892
1165.52270.6429-1.26264.78011.61595.43850.2096-0.5380.05770.427-0.19120.45470.2496-0.8539-0.03720.2868-0.10170.11530.343-0.00720.316528.2308-5.2792180.9812
1179.76764.85287.52698.17216.49787.12380.281-0.9513-0.66581.44230.99120.60311.8716-2.3418-1.03810.5306-0.35310.04750.82680.05140.470519.7571-12.3064161.7166
1184.38463.8716-0.62796.44121.5284.85390.2232-0.7553-1.18210.32890.0914-0.55820.78-1.5567-0.26530.5109-0.1764-0.13660.65350.14570.483120.5965-10.7929153.9876
1199.8641-6.7958-9.16152.15688.52919.7769-0.2462-0.4435-0.363-0.0545-0.02850.211-0.38330.6640.08710.3891-0.0789-0.040.28380.07380.306340.351-14.1296147.3233
1208.8994-5.2287-8.99066.24136.58799.30160.08250.7051-1.30250.1786-0.95830.52450.3765-0.41750.80840.3067-0.10640.0020.3692-0.00310.505336.1625-18.8495140.3663
1213.99790.2211-2.59434.79232.98035.4244-0.2203-1.12780.13620.4747-0.4017-0.0508-0.36081.6424-0.02070.27350.04810.06540.7308-0.05030.606119.0716-1.6715172.0089
1225.12783.1185-7.90786.2776-7.01292.1733-0.0626-0.1416-0.10480.9720.16830.3133-0.7228-1.3636-0.52390.5477-0.08970.04760.7663-0.04810.401815.6694-2.9882172.6654
1234.25883.516-6.16864.7909-4.21172.5509-0.19290.7639-0.02210.15320.72570.70980.2431-2.5725-0.90090.3946-0.03480.10660.8779-0.00710.650914.1197-0.8686165.5993
1245.50442.5734-5.20836.1716-2.39877.498-0.64220.5079-0.95220.2869-0.01450.3940.8996-1.19460.36061.029-0.27210.21390.94280.09140.736810.0179-16.7317180.7915
1255.48910.74711.1123.3028-0.04588.33190.1413-0.3188-0.1587-0.15960.38180.6640.0582-2.5421-0.64440.4585-0.12440.07041.08580.06360.56438.2394-6.6712159.3135
1263.43233.0272.23887.25510.41911.9706-0.6857-1.56890.19031.3843-0.05080.8592-0.8063-0.86390.79640.4479-0.19040.14952.14290.18010.92420.7577-5.6836163.2556
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN 'A' AND (RESID 18 THROUGH 100 )
2X-RAY DIFFRACTION2CHAIN 'A' AND (RESID 101 THROUGH 120 )
3X-RAY DIFFRACTION3CHAIN 'A' AND (RESID 121 THROUGH 150 )
4X-RAY DIFFRACTION4CHAIN 'A' AND (RESID 151 THROUGH 210 )
5X-RAY DIFFRACTION5CHAIN 'A' AND (RESID 211 THROUGH 258 )
6X-RAY DIFFRACTION6CHAIN 'B' AND (RESID 16 THROUGH 43 )
7X-RAY DIFFRACTION7CHAIN 'B' AND (RESID 44 THROUGH 85 )
8X-RAY DIFFRACTION8CHAIN 'B' AND (RESID 86 THROUGH 120 )
9X-RAY DIFFRACTION9CHAIN 'B' AND (RESID 121 THROUGH 150 )
10X-RAY DIFFRACTION10CHAIN 'B' AND (RESID 151 THROUGH 187 )
11X-RAY DIFFRACTION11CHAIN 'B' AND (RESID 188 THROUGH 210 )
12X-RAY DIFFRACTION12CHAIN 'B' AND (RESID 211 THROUGH 258 )
13X-RAY DIFFRACTION13CHAIN 'C' AND (RESID 18 THROUGH 33 )
14X-RAY DIFFRACTION14CHAIN 'C' AND (RESID 34 THROUGH 100 )
15X-RAY DIFFRACTION15CHAIN 'C' AND (RESID 101 THROUGH 120 )
16X-RAY DIFFRACTION16CHAIN 'C' AND (RESID 121 THROUGH 136 )
17X-RAY DIFFRACTION17CHAIN 'C' AND (RESID 137 THROUGH 150 )
18X-RAY DIFFRACTION18CHAIN 'C' AND (RESID 151 THROUGH 187 )
19X-RAY DIFFRACTION19CHAIN 'C' AND (RESID 188 THROUGH 210 )
20X-RAY DIFFRACTION20CHAIN 'C' AND (RESID 211 THROUGH 258 )
21X-RAY DIFFRACTION21CHAIN 'D' AND (RESID 17 THROUGH 43 )
22X-RAY DIFFRACTION22CHAIN 'D' AND (RESID 44 THROUGH 85 )
23X-RAY DIFFRACTION23CHAIN 'D' AND (RESID 86 THROUGH 100 )
24X-RAY DIFFRACTION24CHAIN 'D' AND (RESID 101 THROUGH 120 )
25X-RAY DIFFRACTION25CHAIN 'D' AND (RESID 121 THROUGH 150 )
26X-RAY DIFFRACTION26CHAIN 'D' AND (RESID 151 THROUGH 187 )
27X-RAY DIFFRACTION27CHAIN 'D' AND (RESID 188 THROUGH 210 )
28X-RAY DIFFRACTION28CHAIN 'D' AND (RESID 211 THROUGH 247 )
29X-RAY DIFFRACTION29CHAIN 'D' AND (RESID 248 THROUGH 258 )
30X-RAY DIFFRACTION30CHAIN 'E' AND (RESID 17 THROUGH 43 )
31X-RAY DIFFRACTION31CHAIN 'E' AND (RESID 44 THROUGH 85 )
32X-RAY DIFFRACTION32CHAIN 'E' AND (RESID 86 THROUGH 136 )
33X-RAY DIFFRACTION33CHAIN 'E' AND (RESID 137 THROUGH 198 )
34X-RAY DIFFRACTION34CHAIN 'E' AND (RESID 199 THROUGH 210 )
35X-RAY DIFFRACTION35CHAIN 'E' AND (RESID 211 THROUGH 257 )
36X-RAY DIFFRACTION36CHAIN 'F' AND (RESID 17 THROUGH 85 )
37X-RAY DIFFRACTION37CHAIN 'F' AND (RESID 86 THROUGH 150 )
38X-RAY DIFFRACTION38CHAIN 'F' AND (RESID 151 THROUGH 257 )
39X-RAY DIFFRACTION39CHAIN 'G' AND (RESID 17 THROUGH 43 )
40X-RAY DIFFRACTION40CHAIN 'G' AND (RESID 44 THROUGH 85 )
41X-RAY DIFFRACTION41CHAIN 'G' AND (RESID 86 THROUGH 100 )
42X-RAY DIFFRACTION42CHAIN 'G' AND (RESID 101 THROUGH 120 )
43X-RAY DIFFRACTION43CHAIN 'G' AND (RESID 121 THROUGH 150 )
44X-RAY DIFFRACTION44CHAIN 'G' AND (RESID 151 THROUGH 210 )
45X-RAY DIFFRACTION45CHAIN 'G' AND (RESID 211 THROUGH 257 )
46X-RAY DIFFRACTION46CHAIN 'H' AND (RESID 16 THROUGH 43 )
47X-RAY DIFFRACTION47CHAIN 'H' AND (RESID 44 THROUGH 85 )
48X-RAY DIFFRACTION48CHAIN 'H' AND (RESID 86 THROUGH 136 )
49X-RAY DIFFRACTION49CHAIN 'H' AND (RESID 137 THROUGH 150 )
50X-RAY DIFFRACTION50CHAIN 'H' AND (RESID 151 THROUGH 170 )
51X-RAY DIFFRACTION51CHAIN 'H' AND (RESID 171 THROUGH 187 )
52X-RAY DIFFRACTION52CHAIN 'H' AND (RESID 188 THROUGH 210 )
53X-RAY DIFFRACTION53CHAIN 'H' AND (RESID 211 THROUGH 258 )
54X-RAY DIFFRACTION54CHAIN 'I' AND (RESID 16 THROUGH 43 )
55X-RAY DIFFRACTION55CHAIN 'I' AND (RESID 44 THROUGH 63 )
56X-RAY DIFFRACTION56CHAIN 'I' AND (RESID 64 THROUGH 74 )
57X-RAY DIFFRACTION57CHAIN 'I' AND (RESID 75 THROUGH 85 )
58X-RAY DIFFRACTION58CHAIN 'I' AND (RESID 86 THROUGH 100 )
59X-RAY DIFFRACTION59CHAIN 'I' AND (RESID 101 THROUGH 120 )
60X-RAY DIFFRACTION60CHAIN 'I' AND (RESID 121 THROUGH 136 )
61X-RAY DIFFRACTION61CHAIN 'I' AND (RESID 137 THROUGH 150 )
62X-RAY DIFFRACTION62CHAIN 'I' AND (RESID 151 THROUGH 187 )
63X-RAY DIFFRACTION63CHAIN 'I' AND (RESID 188 THROUGH 210 )
64X-RAY DIFFRACTION64CHAIN 'I' AND (RESID 211 THROUGH 257 )
65X-RAY DIFFRACTION65CHAIN 'J' AND (RESID 17 THROUGH 43 )
66X-RAY DIFFRACTION66CHAIN 'J' AND (RESID 44 THROUGH 85 )
67X-RAY DIFFRACTION67CHAIN 'J' AND (RESID 86 THROUGH 100 )
68X-RAY DIFFRACTION68CHAIN 'J' AND (RESID 101 THROUGH 120 )
69X-RAY DIFFRACTION69CHAIN 'J' AND (RESID 121 THROUGH 151 )
70X-RAY DIFFRACTION70CHAIN 'J' AND (RESID 152 THROUGH 187 )
71X-RAY DIFFRACTION71CHAIN 'J' AND (RESID 188 THROUGH 210 )
72X-RAY DIFFRACTION72CHAIN 'J' AND (RESID 211 THROUGH 234 )
73X-RAY DIFFRACTION73CHAIN 'J' AND (RESID 235 THROUGH 257 )
74X-RAY DIFFRACTION74CHAIN 'K' AND (RESID 17 THROUGH 43 )
75X-RAY DIFFRACTION75CHAIN 'K' AND (RESID 44 THROUGH 85 )
76X-RAY DIFFRACTION76CHAIN 'K' AND (RESID 86 THROUGH 100 )
77X-RAY DIFFRACTION77CHAIN 'K' AND (RESID 101 THROUGH 120 )
78X-RAY DIFFRACTION78CHAIN 'K' AND (RESID 121 THROUGH 150 )
79X-RAY DIFFRACTION79CHAIN 'K' AND (RESID 151 THROUGH 210 )
80X-RAY DIFFRACTION80CHAIN 'K' AND (RESID 211 THROUGH 233 )
81X-RAY DIFFRACTION81CHAIN 'K' AND (RESID 234 THROUGH 257 )
82X-RAY DIFFRACTION82CHAIN 'L' AND (RESID 17 THROUGH 43 )
83X-RAY DIFFRACTION83CHAIN 'L' AND (RESID 44 THROUGH 63 )
84X-RAY DIFFRACTION84CHAIN 'L' AND (RESID 64 THROUGH 74 )
85X-RAY DIFFRACTION85CHAIN 'L' AND (RESID 75 THROUGH 85 )
86X-RAY DIFFRACTION86CHAIN 'L' AND (RESID 86 THROUGH 100 )
87X-RAY DIFFRACTION87CHAIN 'L' AND (RESID 101 THROUGH 120 )
88X-RAY DIFFRACTION88CHAIN 'L' AND (RESID 121 THROUGH 136 )
89X-RAY DIFFRACTION89CHAIN 'L' AND (RESID 137 THROUGH 150 )
90X-RAY DIFFRACTION90CHAIN 'L' AND (RESID 151 THROUGH 170 )
91X-RAY DIFFRACTION91CHAIN 'L' AND (RESID 171 THROUGH 210 )
92X-RAY DIFFRACTION92CHAIN 'L' AND (RESID 211 THROUGH 233 )
93X-RAY DIFFRACTION93CHAIN 'L' AND (RESID 234 THROUGH 257 )
94X-RAY DIFFRACTION94CHAIN 'M' AND (RESID 17 THROUGH 43 )
95X-RAY DIFFRACTION95CHAIN 'M' AND (RESID 44 THROUGH 63 )
96X-RAY DIFFRACTION96CHAIN 'M' AND (RESID 64 THROUGH 74 )
97X-RAY DIFFRACTION97CHAIN 'M' AND (RESID 75 THROUGH 100 )
98X-RAY DIFFRACTION98CHAIN 'M' AND (RESID 101 THROUGH 120 )
99X-RAY DIFFRACTION99CHAIN 'M' AND (RESID 121 THROUGH 133 )
100X-RAY DIFFRACTION100CHAIN 'M' AND (RESID 134 THROUGH 187 )
101X-RAY DIFFRACTION101CHAIN 'M' AND (RESID 188 THROUGH 210 )
102X-RAY DIFFRACTION102CHAIN 'M' AND (RESID 211 THROUGH 233 )
103X-RAY DIFFRACTION103CHAIN 'M' AND (RESID 234 THROUGH 257 )
104X-RAY DIFFRACTION104CHAIN 'N' AND (RESID 17 THROUGH 43 )
105X-RAY DIFFRACTION105CHAIN 'N' AND (RESID 44 THROUGH 85 )
106X-RAY DIFFRACTION106CHAIN 'N' AND (RESID 86 THROUGH 100 )
107X-RAY DIFFRACTION107CHAIN 'N' AND (RESID 101 THROUGH 120 )
108X-RAY DIFFRACTION108CHAIN 'N' AND (RESID 121 THROUGH 136 )
109X-RAY DIFFRACTION109CHAIN 'N' AND (RESID 137 THROUGH 150 )
110X-RAY DIFFRACTION110CHAIN 'N' AND (RESID 151 THROUGH 210 )
111X-RAY DIFFRACTION111CHAIN 'N' AND (RESID 211 THROUGH 233 )
112X-RAY DIFFRACTION112CHAIN 'N' AND (RESID 234 THROUGH 257 )
113X-RAY DIFFRACTION113CHAIN 'O' AND (RESID 17 THROUGH 120 )
114X-RAY DIFFRACTION114CHAIN 'O' AND (RESID 121 THROUGH 257 )
115X-RAY DIFFRACTION115CHAIN 'P' AND (RESID 17 THROUGH 43 )
116X-RAY DIFFRACTION116CHAIN 'P' AND (RESID 44 THROUGH 63 )
117X-RAY DIFFRACTION117CHAIN 'P' AND (RESID 64 THROUGH 74 )
118X-RAY DIFFRACTION118CHAIN 'P' AND (RESID 75 THROUGH 85 )
119X-RAY DIFFRACTION119CHAIN 'P' AND (RESID 86 THROUGH 100 )
120X-RAY DIFFRACTION120CHAIN 'P' AND (RESID 101 THROUGH 120 )
121X-RAY DIFFRACTION121CHAIN 'P' AND (RESID 121 THROUGH 135 )
122X-RAY DIFFRACTION122CHAIN 'P' AND (RESID 151 THROUGH 165 )
123X-RAY DIFFRACTION123CHAIN 'P' AND (RESID 166 THROUGH 184 )
124X-RAY DIFFRACTION124CHAIN 'P' AND (RESID 185 THROUGH 210 )
125X-RAY DIFFRACTION125CHAIN 'P' AND (RESID 211 THROUGH 247 )
126X-RAY DIFFRACTION126CHAIN 'P' AND (RESID 248 THROUGH 257 )

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