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- PDB-6whl: The crystal structure of a beta-lactamase from Legionella pneumop... -

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Basic information

Entry
Database: PDB / ID: 6whl
TitleThe crystal structure of a beta-lactamase from Legionella pneumophila str. Paris
ComponentsBeta-lactamase
KeywordsHYDROLASE / beta lactamase / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID
Function / homology
Function and homology information


penicillin binding / antibiotic catabolic process / beta-lactamase / beta-lactamase activity / response to antibiotic
Similarity search - Function
Beta-lactamase, class-D active site / Beta-lactamase class-D active site. / Penicillin-binding protein, transpeptidase / Penicillin binding protein transpeptidase domain / Beta-lactamase / DD-peptidase/beta-lactamase superfamily / Beta-lactamase/transpeptidase-like / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
Beta-lactamase / Beta-lactamase
Similarity search - Component
Biological speciesLegionella pneumophila (bacteria)
MethodX-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.3 Å
AuthorsTan, K. / Wu, R. / Endres, M. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)
Funding support United States, 1items
OrganizationGrant numberCountry
National Institutes of Health/National Institute Of Allergy and Infectious Diseases (NIH/NIAID)HHSN272201700060C United States
CitationJournal: To Be Published
Title: The crystal structure of a beta-lactamase from Legionella pneumophila str. Paris
Authors: Tan, K. / Wu, R. / Endres, M. / Joachimiak, A.
History
DepositionApr 8, 2020Deposition site: RCSB / Processing site: RCSB
Revision 1.0Apr 22, 2020Provider: repository / Type: Initial release

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: Beta-lactamase
B: Beta-lactamase
C: Beta-lactamase
D: Beta-lactamase
E: Beta-lactamase
F: Beta-lactamase
G: Beta-lactamase
H: Beta-lactamase
I: Beta-lactamase
J: Beta-lactamase
K: Beta-lactamase
L: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)350,69424
Polymers349,58912
Non-polymers1,10512
Water9,530529
1
A: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,2252
Polymers29,1321
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
2
B: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,2252
Polymers29,1321
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
3
C: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,3173
Polymers29,1321
Non-polymers1842
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
4
D: Beta-lactamase


Theoretical massNumber of molelcules
Total (without water)29,1321
Polymers29,1321
Non-polymers00
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
5
E: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,2252
Polymers29,1321
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
6
F: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,2252
Polymers29,1321
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
7
G: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,2252
Polymers29,1321
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
8
H: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,2252
Polymers29,1321
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
9
I: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,2252
Polymers29,1321
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
10
J: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,2252
Polymers29,1321
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
11
K: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,2252
Polymers29,1321
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
12
L: Beta-lactamase
hetero molecules


Theoretical massNumber of molelcules
Total (without water)29,2252
Polymers29,1321
Non-polymers921
Water181
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Unit cell
Length a, b, c (Å)80.222, 178.196, 143.749
Angle α, β, γ (deg.)90.000, 97.038, 90.000
Int Tables number4
Space group name H-MP1211
Space group name HallP2yb
Symmetry operation#1: x,y,z
#2: -x,y+1/2,-z

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Components

#1: Protein
Beta-lactamase /


Mass: 29132.418 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Legionella pneumophila (bacteria) / Strain: Paris / Gene: bla, NCTC12000_01749 / Plasmid: pMCSG53 / Production host: Escherichia coli (E. coli) / Strain (production host): BL21-Gold(DE3)
References: UniProt: A0A378KDC5, UniProt: A0A3A6V665*PLUS, beta-lactamase
#2: Chemical
ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol


Mass: 92.094 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: C3H8O3
#3: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 529 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interestY

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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: 2.94 Å3/Da / Density % sol: 58.1 %
Crystal growTemperature: 296 K / Method: vapor diffusion, hanging drop / Details: 0.2M ammonium tartrate dibasic, 20% (w/v) PEG 3350

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Data collection

DiffractionMean temperature: 100 K / Serial crystal experiment: N
Diffraction sourceSource: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.97918 Å
DetectorType: DECTRIS PILATUS3 S 6M / Detector: PIXEL / Date: Nov 13, 2018
RadiationMonochromator: Si 111 / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.97918 Å / Relative weight: 1
ReflectionResolution: 2.3→42.6 Å / Num. obs: 176499 / % possible obs: 98.7 % / Observed criterion σ(I): -3 / Redundancy: 3.1 % / Biso Wilson estimate: 29.96 Å2 / CC1/2: 0.991 / CC star: 0.998 / Rmerge(I) obs: 0.057 / Rpim(I) all: 0.037 / Rrim(I) all: 0.068 / Χ2: 0.708 / Net I/σ(I): 15.96
Reflection shellResolution: 2.3→2.34 Å / Redundancy: 3.1 % / Rmerge(I) obs: 0.842 / Mean I/σ(I) obs: 1.53 / Num. unique obs: 8765 / CC1/2: 0.551 / CC star: 0.843 / Rpim(I) all: 0.56 / Rrim(I) all: 1.014 / Χ2: 0.884 / % possible all: 98.9

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Processing

Software
NameVersionClassification
SBC-Collectdata collection
PHENIX1.17.1_3660refinement
HKL-3000data scaling
HKL-3000data reduction
HKL-3000phasing
RefinementMethod to determine structure: SAD / Resolution: 2.3→42.52 Å / SU ML: 0.2579 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 22.2908
RfactorNum. reflection% reflectionSelection details
Rfree0.2081 7619 4.89 %random
Rwork0.1634 ---
obs0.1655 155665 87.87 %-
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å
Displacement parametersBiso mean: 39.62 Å2
Refinement stepCycle: LAST / Resolution: 2.3→42.52 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms24048 0 72 529 24649
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.007424744
X-RAY DIFFRACTIONf_angle_d0.894933447
X-RAY DIFFRACTIONf_chiral_restr0.0473504
X-RAY DIFFRACTIONf_plane_restr0.00534227
X-RAY DIFFRACTIONf_dihedral_angle_d18.24049069
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.3-2.330.27791130.22072405X-RAY DIFFRACTION43.11
2.33-2.350.29891450.2292798X-RAY DIFFRACTION49.86
2.35-2.380.30371600.22323112X-RAY DIFFRACTION55.84
2.38-2.410.26681700.21833333X-RAY DIFFRACTION59.44
2.41-2.440.27981680.21013506X-RAY DIFFRACTION62.41
2.44-2.480.25062140.22333677X-RAY DIFFRACTION65.76
2.48-2.510.28791910.22633926X-RAY DIFFRACTION69.47
2.51-2.550.27141850.21564120X-RAY DIFFRACTION73.99
2.55-2.590.27112410.21224843X-RAY DIFFRACTION85.49
2.59-2.630.26422920.21425306X-RAY DIFFRACTION95.84
2.63-2.680.24143020.21015513X-RAY DIFFRACTION97.9
2.68-2.730.24642890.19555501X-RAY DIFFRACTION98.72
2.73-2.780.25533180.19455511X-RAY DIFFRACTION98.78
2.78-2.840.24452770.19475533X-RAY DIFFRACTION98.79
2.84-2.90.25432740.19915539X-RAY DIFFRACTION98.89
2.9-2.970.25373060.18975615X-RAY DIFFRACTION99.13
2.97-3.040.26792900.18385465X-RAY DIFFRACTION98.41
3.04-3.120.22032820.18975439X-RAY DIFFRACTION96.8
3.12-3.210.23052780.18235584X-RAY DIFFRACTION99.15
3.21-3.320.22492860.18285591X-RAY DIFFRACTION99.53
3.32-3.440.21852700.17345557X-RAY DIFFRACTION99.39
3.44-3.570.1932950.15715579X-RAY DIFFRACTION99.21
3.57-3.740.23040.14745552X-RAY DIFFRACTION99.1
3.74-3.930.1782580.13865577X-RAY DIFFRACTION98.9
3.93-4.180.17443080.13175488X-RAY DIFFRACTION97.69
4.18-4.50.1553040.11685621X-RAY DIFFRACTION99.73
4.5-4.950.15452850.11385588X-RAY DIFFRACTION99.44
4.95-5.670.1652630.12895593X-RAY DIFFRACTION98.52
5.67-7.140.19672690.15185570X-RAY DIFFRACTION98.18
7.14-42.520.16442820.14695604X-RAY DIFFRACTION97.61
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)
18.16521654214-2.02471243551-1.233845165953.881668561090.2559648476112.53932776820.1197488893510.51792015568-0.154631612434-0.2763075779860.01935939776570.2602689902810.194517351201-0.088027267024-0.1306476016780.206043327576-0.018112839163-0.05778095834810.1416698582730.01008783354350.1275853754667.0145610699839.778831286285.0646363169
24.587520410066.237466269341.380299435989.035322865481.241873543976.99441736127-0.1248978766630.727859178264-0.312243528867-0.7759396291780.223389406261-0.4187343765090.1170102866840.799387878889-0.1192179054220.4327237447350.171996484180.135055430960.477658172320.0207625452520.31088260270321.763632561847.868745490563.0525700884
31.575625769562.009730890461.12317867163.243898271840.0341651913713.676053396430.05049166720780.223152968179-0.0685795663875-0.500222504760.133206888203-0.06505709403760.01205290323150.323428037319-0.1452362565450.4366152567790.0412021060199-0.02050415165540.1888051576890.03357408930280.142222890496.2783824684553.839234003564.5132223453
44.143255809580.0396382832552-0.5020707950246.57353068262-2.818802989122.724641053580.0154572600071-0.130204133527-0.1244072085970.07740718356010.1534017901040.561172900093-0.327060761436-0.437352260734-0.1466663012690.2512560631720.06145692753990.03131673622520.1539646814610.009147619971770.177720808226-3.6285329309658.034924153779.9737836357
51.97037623228-0.870207440227-0.7195460483982.00130731155-0.4778951676082.296604336740.192012052130.2162380193880.0954764724806-0.537548356162-0.1435621291010.106641789829-0.1852183104050.0012719264111-0.06116994979820.4249516775070.0501717528381-0.005565350087190.1232956607580.002246423579050.1575747984532.6781502248560.088690757264.2018107827
61.42621187048-0.141312298927-0.5293334149281.66767927460.2943931428041.831786268480.220575873265-0.0378839076696-0.00427398338626-0.486769525773-0.2328347020390.2640984764920.102716510199-0.10686728525-0.00333570733730.4229935556860.0388038848952-0.05575326643250.1240561901860.006271650158120.1483094108838.4887333192949.052486519271.4312289623
75.263233832770.7144388915390.5816158688412.591411312270.5419495393873.705554345290.0907205094726-0.141879173733-0.272851062898-0.429895073233-0.0741691043375-0.2305249455540.1881691909290.345585517282-0.04678666339020.327456145470.05794193760680.04210326268480.1572236845530.01253545522630.13097203544916.663201771946.067697474471.9738526251
86.06756448358-3.972591296695.495766187453.91918579577-6.139623943869.88692088025-0.04710297461050.1010653227620.216216139024-0.2228581282870.03469551893470.1042823888190.08296298404370.0154485884829-0.02393321403770.261433556376-0.104229925817-0.05613305420010.209688003191-0.01360164875320.253879372747-1.5947869202527.117182443494.8843180112
91.641604092760.7265023588170.05133050031764.43115630145-0.6299047559922.22773925034-0.1839084970930.09401150403710.07166260060090.0579942693760.0251222399190.237694009826-0.113249789096-0.4562606780160.1665171695670.09324827685540.040378341921-0.009891295962040.229393768586-0.03727701118580.258383671127-23.986843479116.495887183897.3553898205
102.71939418558-0.007124572975850.1408868963732.89740258730.3645462340652.41686834283-0.1995081883160.1066404411780.06568253493620.124891641754-0.09960437132150.450870527671-0.00329861443706-0.5378428054920.2577103936380.101988116587-0.007748039052470.004288527010.254292871776-0.03069230630370.266012777933-27.566989865514.343976096796.1007820247
112.45095228323-0.0986050970931-0.7652176855051.64501377922-0.008474674401031.6634916177-0.02623615031250.09849070252810.201134358387-0.122016132337-0.05727344152880.189411838347-0.270592379295-0.1844838022360.04740519799720.1984210264560.0141731685122-0.06462202976150.0885279277921-0.01535430380560.185008539696-15.43439080721.734366200895.3385241929
124.21369054318-2.140640001995.378729100522.8688740087-1.502090917647.71466077397-0.1830281952550.4004441050090.1628638093460.0366743830631-0.00467054290764-0.370916369588-0.3119455671070.3315509736670.2021373375850.134313149329-0.01261199218990.01455892910190.1587567158020.02407627034810.191436434753-0.22503391864616.37556805589.4415664716
139.095841723525.38502536663-3.961381634757.74403344883-2.307572791646.21433867241-0.0934045258680.2739192476120.195571908574-0.408693232741-0.01350791776210.171845543578-0.1308890936410.2916975067030.02711519981160.485808056317-0.03826060195950.006729326198930.1842370950350.02184056041370.166157103979-10.4570871773-1.4903495714970.4941414269
142.227623987330.03468682725770.2589311955042.684572128760.2407298883524.49700730535-0.05122374799870.375624414988-0.0389004316716-0.605670592205-0.096038900551-0.2336199866650.2807548194920.203569986330.1200940103620.2910521956350.01076910709490.09995638633390.194475823196-0.05140848942480.2476981023394.39975444529-5.1262253611277.431995277
152.41581319928-0.3786537579970.8043364738261.574769197680.7878050525744.03927955047-0.1037790261370.00813348868832-0.1023910850860.0730085995176-0.0321576519924-0.6696210662890.08486432961350.4648676821660.08786489899690.1155969402860.0190934252864-0.001033267385580.2032466126540.04843152627530.34226925918610.6322459784-1.6799035642194.8890854537
161.68478573928-0.5420148920910.6367191478291.743395179110.3918417097652.9697198588-0.04022777712770.49757642524-0.310043670081-0.4412261478220.0502279330071-0.5875132705540.4698606283230.689885709544-0.02827261767660.3609946957880.04488421547910.1347455555870.309478049484-0.02541126349770.40112752924810.4676343685-9.3252010372578.823111153
172.41137389814-0.9243435808040.2925255514121.54118302665-0.237662149481.75861434638-0.023967964704-0.0937635767402-0.245443531492-0.0457550905230.0916573641345-0.03461955118670.269070198289-0.0750708401307-0.05482583467790.251227853619-0.0751321180710.03587125038330.126989190873-0.0202951614890.230869916948-6.23670828342-9.1137865601788.3265182459
185.804232041470.746770766930.4737133206434.022257543150.437708254183.52394063637-0.01066031299890.5738323863260.125786992101-0.649963273431-0.022745231111-0.9249481398020.02429563894580.988573421783-0.002155435579340.359725144090.01401348482030.1267025415920.3615189853290.04800483090890.3322239134658.107947963253.8331297056575.4960186251
194.623839106630.367758488833-0.5554249226852.28782794133-0.4055800078613.190167859550.04154991596950.04987004687950.108565047617-0.248167818137-0.164887713161-0.0159026745231-0.05407061470050.1375822617340.1114575699190.297868102785-0.05288061729820.05287299686680.1432949826940.007332700040440.12907691678-3.347676577813.2320136148777.9757488828
208.493361725150.38309347062-1.184706979982.16988552471-0.3325019105553.330647856410.01905182960710.2520681499050.162492467197-0.172984844415-0.08964838413340.0405314713095-0.0183688630925-0.1599653050050.05059484685990.239271070732-0.03486560854850.02558817616680.144448297122-0.001201990246910.146005484054-12.08753749686.6389956119179.3025931416
218.72938589575-5.52964198802-3.653710173334.162316926883.665506221124.3220188814-0.00165388404214-0.1935689361720.1159393461310.138264243297-0.00643213890247-0.0765677322987-0.145792602932-0.200649431621-0.04050856948580.444941958162-0.0384948035533-0.01469990217910.2592025363760.0094092213250.167989705569-16.4108351578-0.47346651413663.0402526692
222.05138059316-0.54426927546-0.6740017677973.524401823710.1285017636473.65208068568-0.139530296264-0.571335009952-0.06468604634740.192740161623-0.1326064427170.240946839616-0.538005212528-0.3456295261530.2856860689060.3398509253630.1312055530560.03733205118930.434043927817-0.002552175143960.252211070825-31.65516691860.82817607291756.2160957723
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704.227443861491.02096653702-0.3228155316235.05186641299-0.5638461953171.51623405884-0.0430041719985-0.281344571558-0.01213801067390.4862180767130.0907883001827-0.1424243258690.00971554827510.300949154244-0.06196636746770.1148381024260.03357693087340.01976283583890.312729181177-0.08260206154160.19970112705124.404212743650.7501756691134.247923653
718.639441791435.333406693211.926783288296.568078393122.149660482644.32716230524-0.254931873563-0.6132533759370.3335430113720.1104155707790.05322020081660.3644810773960.01071677269220.006107784238180.1432125079410.1422813521670.03180323815470.06511975472890.228848444567-0.03276207300950.22607396136715.831237424747.5615150876136.437688051
727.95791351377-1.8916935682-0.09611271785966.209882373332.743650239737.86587475345-0.319808605818-1.005216758930.07321188419881.081430826670.2445095455360.04049411439950.2426895418530.2798822085970.03105328677590.634570941370.2488451648060.00125203283820.749303571975-0.02178288734490.33423992373924.151525301543.6689909693162.431264815
731.133942901540.174594692280.2074416508611.66439159422-0.3981834245392.00503990015-0.32713591678-0.286913423362-0.7122787072710.4692578905420.2353987938820.4069287134560.938852025233-0.310548502264-0.03058342914350.7005120215960.03205533797880.2457320611560.3513747222650.1237530020770.6573295883395.2890832998529.7420216966150.067198829
741.10150914428-0.2991153728850.6046550138171.019893062850.2071465123990.698662928155-0.185850048681-0.477605078732-0.697034072380.5789212472770.2172280013310.1989774209480.7529092039950.196171575934-0.04380908808380.7586417658760.3062875278670.1548156430950.4520365939480.1247638474130.49394877213616.064146227631.5579859928154.273673986
750.7378489595960.7442966486870.6135361352760.8246963595480.4283859735261.03827625407-0.31452235668-0.44853441517-0.2526451113740.4210770030360.07525583653760.2932813150040.37558883106-0.0473717818950.229981188020.4092305139470.2645855264340.2152340880210.4185128478680.06892561549470.3128833039938.3800193804643.7057403621155.881110327
765.079880797380.499729387489-0.03535787222711.84526134621-0.05894335570662.00738760216-0.072788851342-0.108606094624-0.1569276312950.358859252080.177336599552-0.05505920398270.08727594009860.503792674854-0.09866360983350.4908724053670.2573625416140.03318107032660.455585195676-0.005893364413640.25993465832822.552991270744.9550247974152.070740375
775.6451489108-3.21129827347-1.889554616647.46578554453-0.8073889404115.049038584120.09127986586640.0346378948948-0.403021589904-0.26279046852-0.07309436320560.3348890121220.520297757308-0.3314463256590.0719401962830.125422399988-0.0936856527288-0.09157369050940.20422994177-0.01210616039980.2318394544576.1620241793132.781884289794.9584383774
782.56533040338-0.0671446207459-0.3343318440393.13926856394-0.2895781919522.29460878564-0.0371889361712-0.0601016479565-0.2700892225950.06694693208050.201254304841-0.0621541372710.3012644662140.346560261835-0.1178772689010.1348156940660.0776153248479-0.03021897980210.219698479723-0.0002859442329190.19677238578922.390162480435.862161879197.7612063492
793.364538327660.377265687372-0.1065640204731.97498061846-0.6604739008151.23265410883-0.08147179064730.3207750256140.261691848756-0.0582045740290.0766984839151-0.496199384125-0.2313314150620.726290644032-0.0446708413840.218833662781-0.1512986835-0.07331801154810.510948506423-0.1330535017690.42103868457135.058147269751.655495579196.1075658489
804.456188942540.339992857663-1.633522481072.45601299392-0.4103587726142.96476572473-0.07466464660750.487425419120.233895537847-0.4262903572130.130601004993-0.449191230031-0.2716700131180.654533738738-0.1372164433510.200475605227-0.1019218270710.03160276617570.490309801575-0.0003166455682160.28445820175731.459540446748.568993794387.3981120624
811.31017240821-0.0052967013074-0.05359926730490.322129226495-0.2535573330790.998576438393-0.0407797152175-0.09670317459020.02132892396140.05417014897960.0503467661125-0.242937299170.04892294574970.4873584177070.03457887265060.06422902470610.044117205781-0.03224248912480.523131608778-0.1370873626260.31820922821433.744881565241.5593720925103.570404925
822.29664577980.06101447611240.2920247909571.04418658303-0.3250607570841.196761220290.010156648805-0.08542406675740.003427278350.02014031176990.131139183095-0.2319496072650.2411434640060.445735283188-0.08405967615840.1664451158560.0572948070639-0.03304436834380.260839433596-0.07653983197060.2025031487423.489578369337.7368865898102.550041771
832.759040600310.4664558327340.04942386634691.183370286180.04767721013681.1946664431-0.1051468172550.1648018222350.401545630987-0.1689771262550.0980314168116-0.0454678576925-0.1783951704580.113895858852-0.01558189115930.197750241664-0.0281153164059-0.02758295453820.124022120722-0.01028660172570.18887275136711.648838639150.434715898890.374727655
847.63606684096-2.86218205103-0.8452757425885.620272417770.9014553295362.73257481705-0.0191899325415-0.213398329442-0.5574005323820.166369396470.194894064033-0.7134426926140.5699187158850.614815888533-0.1458330185210.3364479147920.0689189992189-0.05874831282340.315142360808-0.0009700655142590.21144857666125.563131430831.229429802189.7482058109
854.46301072834-0.451011012951-0.9609824107723.614696021780.4534308952822.510489013980.1212317764250.1772048521340.0216154857376-0.1625915068460.058242324258-0.2075397301670.2838524879040.0662683699621-0.1032859042070.2152502798210.0219353330369-0.04191913648140.130275150849-0.0281348113860.074125257744815.046599184136.997946467989.2291760296
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1chain 'G' and (resid 245 through 266 )
2X-RAY DIFFRACTION2chain 'H' and (resid 21 through 38 )
3X-RAY DIFFRACTION3chain 'H' and (resid 39 through 60 )
4X-RAY DIFFRACTION4chain 'H' and (resid 61 through 100 )
5X-RAY DIFFRACTION5chain 'H' and (resid 101 through 179 )
6X-RAY DIFFRACTION6chain 'H' and (resid 180 through 213 )
7X-RAY DIFFRACTION7chain 'H' and (resid 214 through 266 )
8X-RAY DIFFRACTION8chain 'I' and (resid 21 through 38 )
9X-RAY DIFFRACTION9chain 'I' and (resid 39 through 80 )
10X-RAY DIFFRACTION10chain 'I' and (resid 81 through 122 )
11X-RAY DIFFRACTION11chain 'I' and (resid 123 through 244 )
12X-RAY DIFFRACTION12chain 'I' and (resid 245 through 266 )
13X-RAY DIFFRACTION13chain 'J' and (resid 21 through 38 )
14X-RAY DIFFRACTION14chain 'J' and (resid 39 through 60 )
15X-RAY DIFFRACTION15chain 'J' and (resid 61 through 100 )
16X-RAY DIFFRACTION16chain 'J' and (resid 101 through 164 )
17X-RAY DIFFRACTION17chain 'J' and (resid 165 through 191 )
18X-RAY DIFFRACTION18chain 'J' and (resid 192 through 213 )
19X-RAY DIFFRACTION19chain 'J' and (resid 214 through 244 )
20X-RAY DIFFRACTION20chain 'J' and (resid 245 through 266 )
21X-RAY DIFFRACTION21chain 'K' and (resid 21 through 38 )
22X-RAY DIFFRACTION22chain 'K' and (resid 39 through 60 )
23X-RAY DIFFRACTION23chain 'K' and (resid 61 through 80 )
24X-RAY DIFFRACTION24chain 'K' and (resid 81 through 100 )
25X-RAY DIFFRACTION25chain 'K' and (resid 101 through 171 )
26X-RAY DIFFRACTION26chain 'K' and (resid 172 through 201 )
27X-RAY DIFFRACTION27chain 'K' and (resid 202 through 244 )
28X-RAY DIFFRACTION28chain 'K' and (resid 245 through 266 )
29X-RAY DIFFRACTION29chain 'L' and (resid 21 through 38 )
30X-RAY DIFFRACTION30chain 'L' and (resid 39 through 60 )
31X-RAY DIFFRACTION31chain 'L' and (resid 61 through 80 )
32X-RAY DIFFRACTION32chain 'L' and (resid 81 through 100 )
33X-RAY DIFFRACTION33chain 'L' and (resid 101 through 152 )
34X-RAY DIFFRACTION34chain 'L' and (resid 153 through 244 )
35X-RAY DIFFRACTION35chain 'L' and (resid 245 through 266 )
36X-RAY DIFFRACTION36chain 'A' and (resid 21 through 38 )
37X-RAY DIFFRACTION37chain 'A' and (resid 39 through 60 )
38X-RAY DIFFRACTION38chain 'A' and (resid 61 through 80 )
39X-RAY DIFFRACTION39chain 'A' and (resid 81 through 122 )
40X-RAY DIFFRACTION40chain 'A' and (resid 123 through 179 )
41X-RAY DIFFRACTION41chain 'A' and (resid 180 through 213 )
42X-RAY DIFFRACTION42chain 'A' and (resid 214 through 266 )
43X-RAY DIFFRACTION43chain 'B' and (resid 21 through 38 )
44X-RAY DIFFRACTION44chain 'B' and (resid 39 through 80 )
45X-RAY DIFFRACTION45chain 'B' and (resid 81 through 122 )
46X-RAY DIFFRACTION46chain 'B' and (resid 123 through 191 )
47X-RAY DIFFRACTION47chain 'B' and (resid 192 through 244 )
48X-RAY DIFFRACTION48chain 'B' and (resid 245 through 266 )
49X-RAY DIFFRACTION49chain 'C' and (resid 21 through 38 )
50X-RAY DIFFRACTION50chain 'C' and (resid 39 through 60 )
51X-RAY DIFFRACTION51chain 'C' and (resid 61 through 80 )
52X-RAY DIFFRACTION52chain 'C' and (resid 81 through 122 )
53X-RAY DIFFRACTION53chain 'C' and (resid 123 through 191 )
54X-RAY DIFFRACTION54chain 'C' and (resid 192 through 244 )
55X-RAY DIFFRACTION55chain 'C' and (resid 245 through 266 )
56X-RAY DIFFRACTION56chain 'D' and (resid 21 through 38 )
57X-RAY DIFFRACTION57chain 'D' and (resid 39 through 60 )
58X-RAY DIFFRACTION58chain 'D' and (resid 61 through 80 )
59X-RAY DIFFRACTION59chain 'D' and (resid 81 through 122 )
60X-RAY DIFFRACTION60chain 'D' and (resid 123 through 179 )
61X-RAY DIFFRACTION61chain 'D' and (resid 180 through 213 )
62X-RAY DIFFRACTION62chain 'D' and (resid 214 through 244 )
63X-RAY DIFFRACTION63chain 'D' and (resid 245 through 266 )
64X-RAY DIFFRACTION64chain 'E' and (resid 21 through 38 )
65X-RAY DIFFRACTION65chain 'E' and (resid 39 through 80 )
66X-RAY DIFFRACTION66chain 'E' and (resid 81 through 122 )
67X-RAY DIFFRACTION67chain 'E' and (resid 123 through 142 )
68X-RAY DIFFRACTION68chain 'E' and (resid 143 through 191 )
69X-RAY DIFFRACTION69chain 'E' and (resid 192 through 213 )
70X-RAY DIFFRACTION70chain 'E' and (resid 214 through 244 )
71X-RAY DIFFRACTION71chain 'E' and (resid 245 through 266 )
72X-RAY DIFFRACTION72chain 'F' and (resid 21 through 38 )
73X-RAY DIFFRACTION73chain 'F' and (resid 39 through 137 )
74X-RAY DIFFRACTION74chain 'F' and (resid 138 through 201 )
75X-RAY DIFFRACTION75chain 'F' and (resid 202 through 224 )
76X-RAY DIFFRACTION76chain 'F' and (resid 225 through 266 )
77X-RAY DIFFRACTION77chain 'G' and (resid 21 through 38 )
78X-RAY DIFFRACTION78chain 'G' and (resid 39 through 60 )
79X-RAY DIFFRACTION79chain 'G' and (resid 61 through 80 )
80X-RAY DIFFRACTION80chain 'G' and (resid 81 through 100 )
81X-RAY DIFFRACTION81chain 'G' and (resid 101 through 122 )
82X-RAY DIFFRACTION82chain 'G' and (resid 123 through 179 )
83X-RAY DIFFRACTION83chain 'G' and (resid 180 through 191 )
84X-RAY DIFFRACTION84chain 'G' and (resid 192 through 213 )
85X-RAY DIFFRACTION85chain 'G' and (resid 214 through 244 )

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