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- PDB-2a7k: carboxymethylproline synthase (CarB) from pectobacterium carotovo... -

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Basic information

Entry
Database: PDB / ID: 2a7k
Titlecarboxymethylproline synthase (CarB) from pectobacterium carotovora, apo enzyme
ComponentsCarB
KeywordsBIOSYNTHETIC PROTEIN / carbapenem / carbapenam / crotonase / antibiotic / beta-lactam
Function / homology
Function and homology information


carboxymethylproline synthase / antibiotic biosynthetic process / transferase activity
Similarity search - Function
Single alpha-helices involved in coiled-coils or other helix-helix interfaces - #1610 / Enoyl-CoA hydratase/isomerase / Enoyl-CoA hydratase/isomerase / 2-enoyl-CoA Hydratase; Chain A, domain 1 / 2-enoyl-CoA Hydratase; Chain A, domain 1 / ClpP/crotonase-like domain superfamily / Single alpha-helices involved in coiled-coils or other helix-helix interfaces / Alpha-Beta Complex / Up-down Bundle / Mainly Alpha / Alpha Beta
Similarity search - Domain/homology
Carboxymethylproline synthase
Similarity search - Component
Biological speciesPectobacterium carotovorum (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MAD / Resolution: 2.24 Å
AuthorsSleeman, M.C. / Sorensen, J.L. / Batchelar, E.T. / McDonough, M.A. / Schofield, C.J.
CitationJournal: J.Biol.Chem. / Year: 2005
Title: Structural and Mechanistic Studies on Carboxymethylproline Synthase (CarB), a Unique Member of the Crotonase Superfamily Catalyzing the First Step in Carbapenem Biosynthesis.
Authors: Sleeman, M.C. / Sorensen, J.L. / Batchelar, E.T. / McDonough, M.A. / Schofield, C.J.
History
DepositionJul 5, 2005Deposition site: RCSB / Processing site: RCSB
Revision 1.0Aug 23, 2005Provider: repository / Type: Initial release
Revision 1.1Apr 1, 2008Group: Version format compliance
Revision 1.2Jul 13, 2011Group: Derived calculations / Version format compliance

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: CarB
B: CarB
C: CarB
D: CarB
E: CarB
F: CarB
G: CarB
H: CarB
I: CarB


Theoretical massNumber of molelcules
Total (without water)248,4749
Polymers248,4749
Non-polymers00
Water14,520806
1
A: CarB
B: CarB
C: CarB


Theoretical massNumber of molelcules
Total (without water)82,8253
Polymers82,8253
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5310 Å2
ΔGint-27 kcal/mol
Surface area26160 Å2
MethodPISA, PQS
2
D: CarB
E: CarB
F: CarB


Theoretical massNumber of molelcules
Total (without water)82,8253
Polymers82,8253
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5270 Å2
ΔGint-26 kcal/mol
Surface area25510 Å2
MethodPISA, PQS
3
G: CarB
H: CarB
I: CarB


Theoretical massNumber of molelcules
Total (without water)82,8253
Polymers82,8253
Non-polymers00
Water543
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area5310 Å2
ΔGint-26 kcal/mol
Surface area25120 Å2
MethodPISA, PQS
Unit cell
γ
α
β
Length a, b, c (Å)87.207, 89.860, 264.582
Angle α, β, γ (deg.)90.00, 90.00, 90.00
Int Tables number19
Space group name H-MP212121
Noncrystallographic symmetry (NCS)NCS domain:
IDEns-IDDetails
11C
21A
31B
41D
51E
61F
71G
81H
91I
101C
111A
121B
131D
141E
151F
161G
171H
181I
191C
201A
211B
221D
231E
241F
251G
261H
271I
281C
291A
301B
311D
321E
331F
341G
351H
361I
371C
381A
391B
401D
411E
421F
431G
441H
451I
461C
471A
481B
491D
501E
511F
521G
531H
541I
551C
561A
571B
581D
591E
601F
611G
621H
631I
641C
651A
661B
671D
681E
691F
701G
711H
721I
731C
741A
751B
761D
771E
781F
791G
801H
811I
821C
831A
841B
851D
861E
871F
881G
891H
901I
911C
921A
931B
941D
951E
961F
971G
981H
991I
1001C
1011A
1021B
1031D
1041E
1051F
1061G
1071H
1081I
1091C
1101A
1111B
1121D
1131E
1141F
1151G
1161H
1171I
1181C
1191A
1201B
1211D
1221E
1231F
1241G
1251H
1261I
1271C
1281A
1291B
1301D
1311E
1321F
1331G
1341H
1351I
1361C
1371A
1381B
1391D
1401E
1411F
1421G
1431H
1441I
1451C
1461A
1471B
1481D
1491E
1501F
1511G
1521H
1531I
1541C
1551A
1561B
1571D
1581E
1591F
1601G
1611H
1621I
1631C
1641A
1651B
1661D
1671E
1681F
1691G
1701H
1711I
1721C
1731A
1741B
1751D
1761E
1771F
1781G
1791H
1801I

NCS domain segments:

Ens-ID: 1

Dom-IDComponent-IDBeg label comp-IDEnd label comp-IDRefine codeAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11METASN2CC1 - 191 - 19
21METASN2AA1 - 191 - 19
31METASN2BB1 - 191 - 19
41METASN2DD1 - 191 - 19
51METASN2EE1 - 191 - 19
61METASN2FF1 - 191 - 19
71METASN2GG1 - 191 - 19
81METASN2HH1 - 191 - 19
91METASN2II1 - 191 - 19
102LYSLYS3CC2020
112LYSLYS3AA2020
122LYSLYS3BB2020
132LYSLYS3DD2020
142LYSLYS3EE2020
152LYSLYS3FF2020
162LYSLYS3GG2020
172LYSLYS3HH2020
182LYSLYS3II2020
193HISVAL2CC21 - 4521 - 45
203HISVAL2AA21 - 4521 - 45
213HISVAL2BB21 - 4521 - 45
223HISVAL2DD21 - 4521 - 45
233HISVAL2EE21 - 4521 - 45
243HISVAL2FF21 - 4521 - 45
253HISVAL2GG21 - 4521 - 45
263HISVAL2HH21 - 4521 - 45
273HISVAL2II21 - 4521 - 45
284ARGARG3CC4646
294ARGARG3AA4646
304ARGARG3BB4646
314ARGARG3DD4646
324ARGARG3EE4646
334ARGARG3FF4646
344ARGARG3GG4646
354ARGARG3HH4646
364ARGARG3II4646
375ALAASP2CC47 - 6347 - 63
385ALAASP2AA47 - 6347 - 63
395ALAASP2BB47 - 6347 - 63
405ALAASP2DD47 - 6347 - 63
415ALAASP2EE47 - 6347 - 63
425ALAASP2FF47 - 6347 - 63
435ALAASP2GG47 - 6347 - 63
445ALAASP2HH47 - 6347 - 63
455ALAASP2II47 - 6347 - 63
466PHEGLU6CC64 - 7864 - 78
476PHEGLU6AA64 - 7864 - 78
486PHEGLU6BB64 - 7864 - 78
496PHEGLU6DD64 - 7864 - 78
506PHEGLU6EE64 - 7864 - 78
516PHEGLU6FF64 - 7864 - 78
526ASPGLU6GG63 - 7863 - 78
536PHEGLU6HH64 - 7864 - 78
546PHEGLU6II64 - 7864 - 78
557TRPALA2CC79 - 10579 - 105
567TRPALA2AA79 - 10579 - 105
577TRPALA2BB79 - 10579 - 105
587TRPALA2DD79 - 10579 - 105
597TRPALA2EE79 - 10579 - 105
607TRPALA2FF79 - 10579 - 105
617TRPALA2GG79 - 10579 - 105
627TRPALA2HH79 - 10579 - 105
637TRPALA2II79 - 10579 - 105
648ILEILE3CC106106
658ILEILE3AA106106
668ILEILE3BB106106
678ILEILE3DD106106
688ILEILE3EE106106
698ILEILE3FF106106
708ILEILE3GG106106
718ILEILE3HH106106
728ILEILE3II106106
739GLYILE2CC107 - 157107 - 157
749GLYILE2AA107 - 157107 - 157
759GLYILE2BB107 - 157107 - 157
769GLYILE2DD107 - 157107 - 157
779GLYILE2EE107 - 157107 - 157
789GLYILE2FF107 - 157107 - 157
799GLYILE2GG107 - 157107 - 157
809GLYILE2HH107 - 157107 - 157
819GLYILE2II107 - 157107 - 157
8210ILEILE3CC158158
8310ILEILE3AA158158
8410ILEILE3BB158158
8510ILEILE3DD158158
8610ILEILE3EE158158
8710ILEILE3FF158158
8810ILEILE3GG158158
8910ILEILE3HH158158
9010ILEILE3II158158
9111TYRTHR2CC159 - 190159 - 190
9211TYRTHR2AA159 - 190159 - 190
9311TYRTHR2BB159 - 190159 - 190
9411TYRTHR2DD159 - 190159 - 190
9511TYRTHR2EE159 - 190159 - 190
9611TYRTHR2FF159 - 190159 - 190
9711TYRTHR2GG159 - 190159 - 190
9811TYRTHR2HH159 - 190159 - 190
9911TYRTHR2II159 - 190159 - 190
10012GLNGLN3CC191191
10112GLNGLN3AA191191
10212GLNGLN3BB191191
10312GLNGLN3DD191191
10412GLNGLN3EE191191
10512GLNGLN3FF191191
10612GLNGLN3GG191191
10712GLNGLN3HH191191
10812GLNGLN3II191191
10913ALALYS2CC192 - 207192 - 207
11013ALALYS2AA192 - 207192 - 207
11113ALALYS2BB192 - 207192 - 207
11213ALALYS2DD192 - 207192 - 207
11313ALALYS2EE192 - 207192 - 207
11413ALALYS2FF192 - 207192 - 207
11513ALALYS2GG192 - 207192 - 207
11613ALALYS2HH192 - 207192 - 207
11713ALALYS2II192 - 207192 - 207
11814ARGARG3CC208208
11914ARGARG3AA208208
12014ARGARG3BB208208
12114ARGARG3DD208208
12214ARGARG3EE208208
12314ARGARG3FF208208
12414ARGARG3GG208208
12514ARGARG3HH208208
12614ARGARG3II208208
12715ALAILE2CC209 - 215209 - 215
12815ALAILE2AA209 - 215209 - 215
12915ALAILE2BB209 - 215209 - 215
13015ALAILE2DD209 - 215209 - 215
13115ALAILE2EE209 - 215209 - 215
13215ALAILE2FF209 - 215209 - 215
13315ALAILE2GG209 - 215209 - 215
13415ALAILE2HH209 - 215209 - 215
13515ALAILE2II209 - 215209 - 215
13616HISHIS3CC216216
13716HISHIS3AA216216
13816HISHIS3BB216216
13916HISHIS3DD216216
14016HISHIS3EE216216
14116HISHIS3FF216216
14216HISHIS3GG216216
14316HISHIS3HH216216
14416HISHIS3II216216
14517LEUGLU2CC217 - 219217 - 219
14617LEUGLU2AA217 - 219217 - 219
14717LEUGLU2BB217 - 219217 - 219
14817LEUGLU2DD217 - 219217 - 219
14917LEUGLU2EE217 - 219217 - 219
15017LEUGLU2FF217 - 219217 - 219
15117LEUGLU2GG217 - 219217 - 219
15217LEUGLU2HH217 - 219217 - 219
15317LEUGLU2II217 - 219217 - 219
15418GLNGLN3CC220220
15518GLNGLN3AA220220
15618GLNGLN3BB220220
15718GLNGLN3DD220220
15818GLNGLN3EE220220
15918GLNGLN3FF220220
16018GLNGLN3GG220220
16118GLNGLN3HH220220
16218GLNGLN3II220220
16319THRSER2CC221 - 225221 - 225
16419THRSER2AA221 - 225221 - 225
16519THRSER2BB221 - 225221 - 225
16619THRSER2DD221 - 225221 - 225
16719THRSER2EE221 - 225221 - 225
16819THRSER2FF221 - 225221 - 225
16919THRSER2GG221 - 225221 - 225
17019THRSER2HH221 - 225221 - 225
17119THRSER2II221 - 225221 - 225
17220LYSALA6CC226 - 238226 - 238
17320LYSLYS6AA226 - 230226 - 230
17420LYSLYS6BB226 - 230226 - 230
17520LYSLYS6DD226 - 230226 - 230
17620LYSARG6EE226 - 236226 - 236
17720LYSLYS6FF226226
17820LYSLYS6GG226 - 230226 - 230
17920LYSALA6HH226 - 231226 - 231
18020LYSHIS6II226 - 229226 - 229
DetailsThe biological unit is a trimer. There are 3 biological units in the asymmetric unit (chains A, B & C, chains D, E & F and chains G, H & I)

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Components

#1: Protein
CarB


Mass: 27608.275 Da / Num. of mol.: 9
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pectobacterium carotovorum (bacteria) / Gene: CarB / Plasmid: pET24a / Species (production host): Escherichia coli / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): BL21(DE3) / References: UniProt: Q9XB60
#2: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 806 / 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: 2

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Sample preparation

CrystalDensity Matthews: 2.1 Å3/Da / Density % sol: 40.6 %
Crystal growTemperature: 291 K / Method: vapor diffusion, hanging drop / pH: 7.5
Details: PEG 400, MgCl2, HEPES.Na, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 291K

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Data collection

Diffraction
IDMean temperature (K)Crystal-ID
11001
21
31
1,21
Diffraction source
SourceSiteBeamlineIDWavelength (Å)
SYNCHROTRONSRS PX14.210.978
SYNCHROTRONSRS PX10.120.9801, 0.98033, 0.976071
Detector
TypeIDDetectorDateDetails
ADSC QUANTUM 41CCDJul 7, 2004mirrors
MARMOSAIC 225 mm CCD2CCDSep 24, 2004mirrors
Radiation
IDMonochromatorProtocolMonochromatic (M) / Laue (L)Scattering typeWavelength-ID
1si 111SINGLE WAVELENGTHMx-ray1
2si 111MADMx-ray2
Radiation wavelength
IDWavelength (Å)Relative weight
10.9781
20.98011
30.980331
40.9760711
Reflection

Number: 73417 / Rmerge(I) obs: 0.096 / Χ2: 1.046 / D res high: 2.5 Å / D res low: 50 Å / % possible obs: 99.9 / Redundancy: 6.7 %

ID
1
2
3
Diffraction reflection shell
Highest resolution (Å)Lowest resolution (Å)% possible obs (%)IDRmerge(I) obsChi squaredRedundancy
5.385099.710.0731.0876.8
4.275.3899.910.081.0836.8
3.734.2710010.0721.086.8
3.393.7310010.0891.0896.9
3.153.3910010.1181.0676.8
2.963.1510010.1651.0916.8
2.822.9610010.2241.0636.8
2.692.8210010.2920.9996.8
2.592.6910010.4040.9576.7
2.52.5999.810.5450.9186.1
5.385099.720.0731.0876.8
4.275.3899.920.081.0836.8
3.734.2710020.0721.086.8
3.393.7310020.0891.0896.9
3.153.3910020.1181.0676.8
2.963.1510020.1651.0916.8
2.822.9610020.2241.0636.8
2.692.8210020.2920.9996.8
2.592.6910020.4040.9576.7
2.52.5999.820.5450.9186.1
5.385099.730.0731.0876.8
4.275.3899.930.081.0836.8
3.734.2710030.0721.086.8
3.393.7310030.0891.0896.9
3.153.3910030.1181.0676.8
2.963.1510030.1651.0916.8
2.822.9610030.2241.0636.8
2.692.8210030.2920.9996.8
2.592.6910030.4040.9576.7
2.52.5999.830.5450.9186.1
ReflectionResolution: 2.1→52.93 Å / Num. obs: 100581 / % possible obs: 99.8 % / Redundancy: 4.3 % / Biso Wilson estimate: 36 Å2 / Rmerge(I) obs: 0.088 / Rsym value: 0.088 / Net I/σ(I): 5.7
Reflection shellResolution: 2.24→2.36 Å / % possible obs: 99.6 % / Redundancy: 3.1 % / Rmerge(I) obs: 0.35 / Mean I/σ(I) obs: 3.4 / Num. measured obs: 14507 / Num. unique all: 14507 / Rsym value: 0.35 / % possible all: 99.6

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Phasing

PhasingMethod: MAD
Phasing MAD set site
IDCartn x (Å)Cartn y (Å)Cartn z (Å)Atom type symbolB isoOccupancy
161.6521.2932.485S201
269.787-0.07276.786S200.999
360.023.945120.685S200.957
450.97615.075126.248S200.922
565.55442.04878.05S200.916
642.01317.717113.229S200.914
722.322-0.7399.134S200.903
853.05925.55489.593S200.896
951.8512.57137.253S200.883
1057.36837.82280.594S200.848
1142.4389.70347.978S200.847
12-0.001-10.9493.409S200.837
1310.9524.59986.941S200.835
1430.1625.643141.516S200.826
15-4.27117.93983.71S200.823
16-9.618-12.74982.02S200.821
1741.03211.34360.135S200.818
1846.13221.18725.863S200.806
1921.698-1.432144.909S200.803
2012.76315.53986.224S200.79
211.401-11.04105.291S200.772
2241.89612.463149.908S200.772
2361.335.742137.496S200.77
2453.47637.11189.184S200.769
2532.918-17.056131.384S200.769
2614.7794.38395.905S200.768
27-0.67211.58165.619S200.763
2836.0826.74791.433S200.76
2913.268-6.27896.237S200.759
3032.884-5.371132.465S200.747
3181.471-0.20277.266S200.747
3248.3951.661121.995S200.741
334.7095.247105.59S200.728
3442.68233.86122.118S200.713
3569.706-2.86593.851S200.707
3649.774-1.02233.25S200.704
3742.28111.253137.972S200.699
3830.027-5.501141.142S200.692
3957.25349.02481.495S200.684
4049.601-16.595128.649S200.678
4154.44323.857133.048S200.676
4261.2574.68149.256S200.675
4340.643-5.18150.064S200.674
4440.05530.483110.196S200.674
4547.78233.34102.011S200.668
4681.9888.2773.731S200.667
4749.75136.85713.062S200.666
4893.3728.2374.596S200.654
4947.40239.42771.3S200.634
5051.10515.567137.785S200.615
5138.37737.79514.463S200.593
5250.521-9.94130.208S200.592
5326.845-4.124110.89S200.589
54-13.292-20.87789.14S200.58
5554.02822.20543.512S200.564
56-9.096-13.85693.369S200.538
5770.47445.92666.194S200.499
5866.26128.994129.285S200.474
5950.80914.60648.648S200.449
Phasing dmFOM : 0.74 / FOM acentric: 0.74 / FOM centric: 0.67 / Reflection: 92973 / Reflection acentric: 85089 / Reflection centric: 7884
Phasing dm shell
Resolution (Å)FOM FOM acentricFOM centricReflectionReflection acentricReflection centric
6.6-45.4660.920.910.9341043240864
4.1-6.60.890.90.8412573110681505
3.3-4.10.850.860.7915618142061412
2.9-3.30.740.750.6315708144951213
2.5-2.90.650.660.4927780259221858
2.3-2.50.610.620.4117190161581032

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Processing

Software
NameVersionClassificationNB
SCALAdata scaling
SHELXphasing
RESOLVE2.08phasing
REFMACrefmac_5.2.0005refinement
PDB_EXTRACT1.7data extraction
MOSFLMdata reduction
HKL-2000data reduction
CCP4(SCALA)data scaling
SCALEPACKdata scaling
SHELXDphasing
RefinementMethod to determine structure: MAD / Resolution: 2.24→45.596 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.918 / WRfactor Rfree: 0.234 / WRfactor Rwork: 0.182 / SU B: 13.989 / SU ML: 0.18 / Isotropic thermal model: anisotropic / Cross valid method: THROUGHOUT / ESU R: 0.323 / ESU R Free: 0.228 / Stereochemistry target values: Engh & Huber / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
RfactorNum. reflection% reflectionSelection details
Rfree0.2385 5084 5.061 %random
Rwork0.1849 ---
all0.188 ---
obs0.188 100449 99.673 %-
Solvent computationIon probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
Displacement parametersBiso mean: 31.21 Å2
Baniso -1Baniso -2Baniso -3
1-0.784 Å20 Å20 Å2
2---0.779 Å20 Å2
3----0.005 Å2
Refinement stepCycle: LAST / Resolution: 2.24→45.596 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms15898 0 0 806 16704
Refine LS restraints
Refine-IDTypeDev idealDev ideal targetNumber
X-RAY DIFFRACTIONr_bond_refined_d0.0160.02216189
X-RAY DIFFRACTIONr_bond_other_d0.0020.0214638
X-RAY DIFFRACTIONr_angle_refined_deg1.4841.93621947
X-RAY DIFFRACTIONr_angle_other_deg0.88333895
X-RAY DIFFRACTIONr_dihedral_angle_1_deg5.93652061
X-RAY DIFFRACTIONr_dihedral_angle_2_deg41.92424.331762
X-RAY DIFFRACTIONr_dihedral_angle_3_deg16.908152628
X-RAY DIFFRACTIONr_dihedral_angle_4_deg22.29315100
X-RAY DIFFRACTIONr_chiral_restr0.0920.22509
X-RAY DIFFRACTIONr_gen_planes_refined0.0050.0218353
X-RAY DIFFRACTIONr_gen_planes_other0.0020.023318
X-RAY DIFFRACTIONr_nbd_refined0.2080.33769
X-RAY DIFFRACTIONr_nbd_other0.1950.315220
X-RAY DIFFRACTIONr_nbtor_refined0.1830.58048
X-RAY DIFFRACTIONr_nbtor_other0.0960.59765
X-RAY DIFFRACTIONr_xyhbond_nbd_refined0.2050.51633
X-RAY DIFFRACTIONr_xyhbond_nbd_other0.1510.53
X-RAY DIFFRACTIONr_symmetry_vdw_refined0.1850.317
X-RAY DIFFRACTIONr_symmetry_vdw_other0.2830.383
X-RAY DIFFRACTIONr_symmetry_hbond_refined0.250.524
X-RAY DIFFRACTIONr_mcbond_it0.5931.510973
X-RAY DIFFRACTIONr_mcbond_other0.2041.54211
X-RAY DIFFRACTIONr_mcangle_it0.859216533
X-RAY DIFFRACTIONr_mcangle_other0.405214282
X-RAY DIFFRACTIONr_scbond_it1.64436311
X-RAY DIFFRACTIONr_scbond_other0.658312369
X-RAY DIFFRACTIONr_scangle_it2.4974.55414
X-RAY DIFFRACTIONr_scangle_other0.9974.519613
Refine LS restraints NCS

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

Dom-IDAuth asym-IDNumberRmsTypeWeight
1C12160.06TIGHT POSITIONAL0.05
2A12160.05TIGHT POSITIONAL0.05
3B12160.06TIGHT POSITIONAL0.05
4D12160.07TIGHT POSITIONAL0.05
5E12160.05TIGHT POSITIONAL0.05
6F12160.05TIGHT POSITIONAL0.05
7G12160.05TIGHT POSITIONAL0.05
8H12160.06TIGHT POSITIONAL0.05
9I12160.06TIGHT POSITIONAL0.05
1C17260.35MEDIUM POSITIONAL0.5
2A17260.46MEDIUM POSITIONAL0.5
3B17260.4MEDIUM POSITIONAL0.5
4D17260.49MEDIUM POSITIONAL0.5
5E17260.38MEDIUM POSITIONAL0.5
6F17260.47MEDIUM POSITIONAL0.5
7G17260.38MEDIUM POSITIONAL0.5
8H17260.42MEDIUM POSITIONAL0.5
9I17260.44MEDIUM POSITIONAL0.5
1C1741.42LOOSE POSITIONAL5
2A1741.06LOOSE POSITIONAL5
3B1741.12LOOSE POSITIONAL5
4D1741.18LOOSE POSITIONAL5
5E1740.99LOOSE POSITIONAL5
6F1741.03LOOSE POSITIONAL5
7G1741.11LOOSE POSITIONAL5
8H1740.94LOOSE POSITIONAL5
9I1741.18LOOSE POSITIONAL5
1C12160.13TIGHT THERMAL0.5
2A12160.12TIGHT THERMAL0.5
3B12160.13TIGHT THERMAL0.5
4D12160.15TIGHT THERMAL0.5
5E12160.13TIGHT THERMAL0.5
6F12160.12TIGHT THERMAL0.5
7G12160.12TIGHT THERMAL0.5
8H12160.12TIGHT THERMAL0.5
9I12160.13TIGHT THERMAL0.5
1C17260.6MEDIUM THERMAL2
2A17260.58MEDIUM THERMAL2
3B17260.68MEDIUM THERMAL2
4D17260.69MEDIUM THERMAL2
5E17260.53MEDIUM THERMAL2
6F17260.58MEDIUM THERMAL2
7G17260.59MEDIUM THERMAL2
8H17260.56MEDIUM THERMAL2
9I17260.57MEDIUM THERMAL2
1C1743.81LOOSE THERMAL10
2A1742.23LOOSE THERMAL10
3B1743.28LOOSE THERMAL10
4D1743LOOSE THERMAL10
5E1742.63LOOSE THERMAL10
6F1743.69LOOSE THERMAL10
7G1742.01LOOSE THERMAL10
8H1741.11LOOSE THERMAL10
9I1743.79LOOSE THERMAL10
LS refinement shell

Refine-ID: X-RAY DIFFRACTION / Total num. of bins used: 20

Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkNum. reflection all% reflection obs (%)
2.24-2.2980.4243440.3286885733998.501
2.298-2.3610.2723470.2346840720099.819
2.361-2.4290.2533310.2246607694099.971
2.429-2.5040.2593330.21664436776100
2.504-2.5850.2523360.20562196555100
2.585-2.6760.2663600.20159986358100
2.676-2.7770.282930.19958646157100
2.777-2.890.2443230.19456275950100
2.89-3.0170.2622750.19854275702100
3.017-3.1640.2542510.19151585409100
3.164-3.3340.2422430.1865001524599.981
3.334-3.5350.2452440.17846504894100
3.535-3.7780.2552490.1724424467899.893
3.778-4.0780.2282450.1484074432499.884
4.078-4.4640.1782130.1423785401199.676
4.464-4.9850.1871990.1383443365999.535
4.985-5.7450.181680.1693036323499.072
5.745-7.0080.2271540.1912600279198.674
7.008-9.7960.1711150.1492061220998.506
9.796-45.5960.251610.2021223134895.252
Refinement TLS params.

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

IDL112)L122)L132)L222)L232)L332)S11 (Å °)S12 (Å °)S13 (Å °)S21 (Å °)S22 (Å °)S23 (Å °)S31 (Å °)S32 (Å °)S33 (Å °)T112)T122)T132)T222)T232)T332)Origin x (Å)Origin y (Å)Origin z (Å)
11.7572-0.08740.50082.77420.46483.12450.06990.24850.0374-0.1273-0.11340.2667-0.1288-0.24330.0435-0.1754-0.012-0.0217-0.00580.0445-0.150273.8062-48.0287117.8956
22.9362-0.42170.23971.154-0.50123.0826-0.02860.1334-0.2224-0.10230.0423-0.11130.28480.2285-0.0137-0.16350.04490.0196-0.1186-0.0127-0.144799.8015-60.3083135.7614
32.0096-0.31930.03032.26960.46231.7967-0.0429-0.08790.3430.1070.0304-0.0418-0.2080.00390.0125-0.1112-0.01630.0204-0.1551-0.0279-0.081884.5443-32.2089146.4202
42.27430.272-0.33763.1228-0.86291.14330.00130.18090.0126-0.0339-0.0040.301-0.0966-0.02210.0026-0.09960.0470.0225-0.1739-0.021-0.169687.796716.5602163.74
50.9246-0.41460.30823.5322-0.97272.47910.0243-0.1156-0.02940.5726-0.0755-0.1426-0.28090.23880.05120.0195-0.01120.0021-0.0995-0.018-0.1913101.4181-1.3381188.4967
62.68550.05240.60691.7772-0.03171.9661-0.0061-0.0349-0.41070.11610.07810.58360.0971-0.1454-0.072-0.1186-0.00310.0683-0.1968-0.01590.174173.6048-13.1349172.185
73.6883-0.5514-1.71281.56920.86353.58220.08010.32990.1728-0.0253-0.12670.3403-0.2864-0.45930.0466-0.10570.04220.0107-0.0922-0.0128-0.040828.7252-32.8485179.7907
84.0288-1.8533-0.5353.64130.74171.3376-0.4618-0.3593-0.27460.76610.32520.31650.53080.11050.13660.16760.0570.099-0.12970.0348-0.168747.4716-58.3863190.7328
92.5065-0.455-0.69372.5919-0.21453.2340.12720.2970.3041-0.13-0.0574-0.2647-0.06470.1667-0.0698-0.1749-0.03510.0638-0.10630.0044-0.116957.1586-40.9473163.4089
Refinement TLS group

Refine-ID: X-RAY DIFFRACTION / Selection: ALL

IDRefine TLS-IDAuth asym-IDLabel asym-IDAuth seq-IDLabel seq-ID
11AA1 - 2301 - 230
22BB1 - 2301 - 230
33CC1 - 2381 - 238
44DD1 - 2291 - 229
55EE1 - 2361 - 236
66FF1 - 2261 - 226
77GG1 - 2301 - 230
88HH1 - 2311 - 231
99II1 - 2291 - 229

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