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- PDB-4cql: Crystal structure of heterotetrameric human ketoacyl reductase co... -

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Basic information

Entry
Database: PDB / ID: 4cql
TitleCrystal structure of heterotetrameric human ketoacyl reductase complexed with NAD
Components
  • CARBONYL REDUCTASE FAMILY MEMBER 4
  • ESTRADIOL 17-BETA-DEHYDROGENASE 8
KeywordsOXIDOREDUCTASE / KAR / 3-KETOACYL-ACP REDUCTASE / HSD8 / 17-BETA HYDROXYSTEROID DEHYDROGENASE / HSD17B8 / 3R- HYDROXYACYL-COA DEHYDROGENASE / CARBOBYL REDUCTASE TYPE4 / NADH / NADP / NADPH / HETERO TETRAMER
Function / homology
Function and homology information


NADPH dehydrogenase (quinone) / (3R)-hydroxyacyl-CoA dehydrogenase (NAD) activity / : / estrogen biosynthetic process / NADPH dehydrogenase (quinone) activity / 3alpha(17beta)-hydroxysteroid dehydrogenase (NAD+) / estradiol 17-beta-dehydrogenase [NAD(P)] activity / Fatty acyl-CoA biosynthesis / testosterone dehydrogenase (NAD+) activity / NADH binding ...NADPH dehydrogenase (quinone) / (3R)-hydroxyacyl-CoA dehydrogenase (NAD) activity / : / estrogen biosynthetic process / NADPH dehydrogenase (quinone) activity / 3alpha(17beta)-hydroxysteroid dehydrogenase (NAD+) / estradiol 17-beta-dehydrogenase [NAD(P)] activity / Fatty acyl-CoA biosynthesis / testosterone dehydrogenase (NAD+) activity / NADH binding / oxidoreductase complex / NAD(P)H dehydrogenase (quinone) activity / 17beta-estradiol 17-dehydrogenase / 17-beta-hydroxysteroid dehydrogenase (NAD+) activity / 3-oxoacyl-[acyl-carrier-protein] reductase / 3-oxoacyl-[acyl-carrier-protein] reductase (NADPH) activity / mitochondrial envelope / daunorubicin metabolic process / doxorubicin metabolic process / protein heterotetramerization / oxidoreductase activity, acting on the CH-OH group of donors, NAD or NADP as acceptor / androgen metabolic process / quinone binding / NADPH binding / fatty acid biosynthetic process / protein homotetramerization / mitochondrial matrix / plasma membrane
Similarity search - Function
Enoyl-(Acyl carrier protein) reductase / Short-chain dehydrogenase/reductase, conserved site / Short-chain dehydrogenases/reductases family signature. / Short-chain dehydrogenase/reductase SDR / NAD(P)-binding Rossmann-like Domain / NAD(P)-binding domain superfamily / Rossmann fold / 3-Layer(aba) Sandwich / Alpha Beta
Similarity search - Domain/homology
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / 3-oxoacyl-[acyl-carrier-protein] reductase / (3R)-3-hydroxyacyl-CoA dehydrogenase
Similarity search - Component
Biological speciesHOMO SAPIENS (human)
MethodX-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.85 Å
AuthorsVenkatesan, R. / Sah-Teli, S.K. / Awoniyi, L.O. / Jiang, G. / Prus, P. / Kastaniotis, A.J. / Hiltunen, J.K. / Wierenga, R.K. / Chen, Z.
CitationJournal: Nat.Commun. / Year: 2014
Title: Insights Into Mitochondrial Fatty Acid Synthesis from the Structure of Heterotetrameric 3-Ketoacyl-Acp Reductase/3R-Hydroxyacyl-Coa Dehydrogenase.
Authors: Venkatesan, R. / Sah-Teli, S.K. / Awoniyi, L.O. / Jiang, G. / Prus, P. / Kastaniotis, A.J. / Hiltunen, J.K. / Wierenga, R.K. / Chen, Z.
History
DepositionFeb 19, 2014Deposition site: PDBE / Processing site: PDBE
Revision 1.0Sep 10, 2014Provider: repository / Type: Initial release
Revision 1.1Sep 17, 2014Group: Database references

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Structure visualization

Structure viewerMolecule:
MolmilJmol/JSmol

Downloads & links

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Assembly

Deposited unit
A: ESTRADIOL 17-BETA-DEHYDROGENASE 8
B: CARBONYL REDUCTASE FAMILY MEMBER 4
C: CARBONYL REDUCTASE FAMILY MEMBER 4
D: ESTRADIOL 17-BETA-DEHYDROGENASE 8
E: ESTRADIOL 17-BETA-DEHYDROGENASE 8
F: CARBONYL REDUCTASE FAMILY MEMBER 4
G: CARBONYL REDUCTASE FAMILY MEMBER 4
H: ESTRADIOL 17-BETA-DEHYDROGENASE 8
I: ESTRADIOL 17-BETA-DEHYDROGENASE 8
J: CARBONYL REDUCTASE FAMILY MEMBER 4
K: CARBONYL REDUCTASE FAMILY MEMBER 4
L: ESTRADIOL 17-BETA-DEHYDROGENASE 8
M: ESTRADIOL 17-BETA-DEHYDROGENASE 8
N: CARBONYL REDUCTASE FAMILY MEMBER 4
O: CARBONYL REDUCTASE FAMILY MEMBER 4
P: ESTRADIOL 17-BETA-DEHYDROGENASE 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)431,69324
Polymers426,38616
Non-polymers5,3078
Water3,927218
1
E: ESTRADIOL 17-BETA-DEHYDROGENASE 8
F: CARBONYL REDUCTASE FAMILY MEMBER 4
G: CARBONYL REDUCTASE FAMILY MEMBER 4
H: ESTRADIOL 17-BETA-DEHYDROGENASE 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)107,9236
Polymers106,5964
Non-polymers1,3272
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area15430 Å2
ΔGint-111.1 kcal/mol
Surface area31730 Å2
MethodPISA
2
A: ESTRADIOL 17-BETA-DEHYDROGENASE 8
B: CARBONYL REDUCTASE FAMILY MEMBER 4
C: CARBONYL REDUCTASE FAMILY MEMBER 4
D: ESTRADIOL 17-BETA-DEHYDROGENASE 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)107,9236
Polymers106,5964
Non-polymers1,3272
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14950 Å2
ΔGint-108.7 kcal/mol
Surface area31360 Å2
MethodPISA
3
M: ESTRADIOL 17-BETA-DEHYDROGENASE 8
N: CARBONYL REDUCTASE FAMILY MEMBER 4
O: CARBONYL REDUCTASE FAMILY MEMBER 4
P: ESTRADIOL 17-BETA-DEHYDROGENASE 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)107,9236
Polymers106,5964
Non-polymers1,3272
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area15230 Å2
ΔGint-107 kcal/mol
Surface area31980 Å2
MethodPISA
4
I: ESTRADIOL 17-BETA-DEHYDROGENASE 8
J: CARBONYL REDUCTASE FAMILY MEMBER 4
K: CARBONYL REDUCTASE FAMILY MEMBER 4
L: ESTRADIOL 17-BETA-DEHYDROGENASE 8
hetero molecules


Theoretical massNumber of molelcules
Total (without water)107,9236
Polymers106,5964
Non-polymers1,3272
Water724
TypeNameSymmetry operationNumber
identity operation1_555x,y,z1
Buried area14790 Å2
ΔGint-103.5 kcal/mol
Surface area31330 Å2
MethodPISA
Unit cell
Length a, b, c (Å)87.150, 237.110, 87.350
Angle α, β, γ (deg.)90.00, 94.52, 90.00
Int Tables number4
Space group name H-MP1211

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Components

#1: Protein
ESTRADIOL 17-BETA-DEHYDROGENASE 8 / 3-KETOACYL REDUCTASE ALPHA SUBUNIT / 1 7-BETA-HYDROXYSTEROID D 17-BETA-HSD 8 / 3-OXOACYL-[ACYL- ...3-KETOACYL REDUCTASE ALPHA SUBUNIT / 1 7-BETA-HYDROXYSTEROID D 17-BETA-HSD 8 / 3-OXOACYL-[ACYL-CARRIER-PROTEIN] REDUCTASE / PROTEIN KE6 / KE-6 / REALLY INTERESTING NEW GENE 2 PROTEIN / TESTOSTERONE 17-BETA-DEHYDROGENASE 8


Mass: 26999.738 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Plasmid: PLR631 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / Variant (production host): PLYSS RARE
References: UniProt: Q92506, 3-oxoacyl-[acyl-carrier-protein] reductase, 17beta-estradiol 17-dehydrogenase, 3alpha(17beta)-hydroxysteroid dehydrogenase (NAD+)
#2: Protein
CARBONYL REDUCTASE FAMILY MEMBER 4 / 3-KETOACYL REDUCTASE BETA SUBUNIT / QUINONE REDUCTASE CBR4


Mass: 26298.506 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) HOMO SAPIENS (human) / Plasmid: PLR631 / Production host: ESCHERICHIA COLI (E. coli) / Strain (production host): BL21 / Variant (production host): PLYSS RARE
References: UniProt: Q8N4T8, 3-oxoacyl-[acyl-carrier-protein] reductase
#3: Chemical
ChemComp-NAD / NICOTINAMIDE-ADENINE-DINUCLEOTIDE / Nicotinamide adenine dinucleotide


Mass: 663.425 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C21H27N7O14P2 / Comment: NAD*YM
#4: Water ChemComp-HOH / water / Water


Mass: 18.015 Da / Num. of mol.: 218 / Source method: isolated from a natural source / Formula: H2O
Sequence detailsN-TERMINAL HIS TAG

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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 Å3/Da / Density % sol: 40 % / Description: NONE
Crystal growpH: 5
Details: 15% PEG3350, 0.4 M AMMONIUM ACETATE, 0.1 M SODIUM ACETATE PH 5.0

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Data collection

DiffractionMean temperature: 100 K
Diffraction sourceSource: SYNCHROTRON / Site: ESRF / Beamline: ID29 / Wavelength: 0.9763
DetectorType: ADSC QUANTUM 315r / Detector: CCD / Date: Jul 1, 2010
RadiationProtocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelengthWavelength: 0.9763 Å / Relative weight: 1
Reflection twinOperator: L,-K,H / Fraction: 0.32
ReflectionResolution: 2.85→49.78 Å / Num. obs: 75354 / % possible obs: 91.9 % / Observed criterion σ(I): 0 / Redundancy: 2.9 % / Biso Wilson estimate: 57.7 Å2 / Rmerge(I) obs: 0.14 / Net I/σ(I): 6.6
Reflection shellResolution: 2.85→3 Å / Redundancy: 3.1 % / Rmerge(I) obs: 0.58 / Mean I/σ(I) obs: 2.1 / % possible all: 95.1

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Processing

Software
NameVersionClassification
PHENIX(PHENIX.REFINE)refinement
iMOSFLMdata reduction
SCALAdata scaling
PHASERphasing
RefinementMethod to determine structure: MOLECULAR REPLACEMENT
Starting model: PDB ENTRY 2PD6
Resolution: 2.85→49.776 Å / σ(F): 1.34 / Phase error: 33.79 / Stereochemistry target values: TWIN_LSQ_F
RfactorNum. reflection% reflection
Rfree0.2358 3958 5.3 %
Rwork0.1826 --
obs0.185 75310 91.7 %
Solvent computationShrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
Refinement stepCycle: LAST / Resolution: 2.85→49.776 Å
ProteinNucleic acidLigandSolventTotal
Num. atoms26263 0 352 218 26833
Refine LS restraints
Refine-IDTypeDev idealNumber
X-RAY DIFFRACTIONf_bond_d0.00226925
X-RAY DIFFRACTIONf_angle_d0.48736571
X-RAY DIFFRACTIONf_dihedral_angle_d12.7229215
X-RAY DIFFRACTIONf_chiral_restr0.0194472
X-RAY DIFFRACTIONf_plane_restr0.0024730
LS refinement shell
Resolution (Å)Rfactor RfreeNum. reflection RfreeRfactor RworkNum. reflection RworkRefine-ID% reflection obs (%)
2.8504-2.89960.30032150.22943749X-RAY DIFFRACTION91
2.8996-2.95230.34161780.22353635X-RAY DIFFRACTION90
2.9523-3.0090.28561760.21373759X-RAY DIFFRACTION90
3.009-3.07040.27421870.22213617X-RAY DIFFRACTION90
3.0704-3.13720.29411970.2133675X-RAY DIFFRACTION90
3.1372-3.21010.25731670.20843699X-RAY DIFFRACTION90
3.2101-3.29030.26771980.19863626X-RAY DIFFRACTION89
3.2903-3.37920.25731690.19973675X-RAY DIFFRACTION89
3.3792-3.47860.26061740.1893663X-RAY DIFFRACTION90
3.4786-3.59080.24871950.17573608X-RAY DIFFRACTION89
3.5908-3.7190.22611910.17623601X-RAY DIFFRACTION89
3.719-3.86780.2131960.16863625X-RAY DIFFRACTION88
3.8678-4.04370.22311870.17273583X-RAY DIFFRACTION87
4.0437-4.25660.21081850.1643550X-RAY DIFFRACTION86
4.2566-4.52290.22761800.14993508X-RAY DIFFRACTION85
4.5229-4.87150.18921700.14853426X-RAY DIFFRACTION83
4.8715-5.36050.20841750.17373316X-RAY DIFFRACTION81
5.3605-6.13340.24251700.2073218X-RAY DIFFRACTION78
6.1334-7.71690.23751570.17873170X-RAY DIFFRACTION77
7.7169-38.13910.21012050.17973889X-RAY DIFFRACTION93
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)
11.1887-0.9687-0.87992.72680.59071.84080.17320.20190.1506-0.69930.176-0.3755-0.09180.8308-0.19820.4503-0.21540.04330.8677-0.09920.26553.4659-38.78367.3076
20.52650.0667-0.33630.0272-0.10130.3962-0.03920.1131-0.0174-0.0910.02990.04590.0232-0.0768-0.0290.5517-0.1134-0.31930.7607-0.16670.4776-6.813-40.65094.8554
32.53880.8088-1.31681.12150.00332.8698-0.18450.4924-0.313-0.3384-0.15320.27830.0836-0.0720.0310.5433-0.166-0.06820.6695-0.22010.3745-10.5971-48.69815.1831
40.3467-0.1454-0.33562.84861.75762.93570.10290.4773-0.4357-0.29-0.08970.120.0161-0.23660.20240.2439-0.0928-0.04080.6067-0.18790.2827-11.3306-39.812117.9701
51.9222-0.25840.20341.6586-0.5061.2258-0.27310.13440.0188-0.02360.3348-0.27530.2709-0.26480.0840.2717-0.0976-0.06480.321-0.04060.191-3.7613-39.66823.8404
64.7611-1.93611.32020.8848-0.51261.6018-0.17280.17470.21440.06880.259-0.2063-0.08140.15720.7180.347-0.1351-0.21840.37120.06810.32845.1973-20.88827.3469
71.1792-0.7862-0.26761.9776-0.42340.8904-0.03830.31150.09990.3319-0.2397-0.0586-0.06030.18820.26340.2841-0.0501-0.09190.2785-0.00840.28786.9876-40.765524.1669
80.0482-0.15930.07651.25180.65571.2939-0.2455-0.1741-0.2042-0.13070.0344-0.0356-0.1838-0.0674-0.18260.1264-0.014-0.00550.4213-0.01830.365430.111-41.252328.6003
92.0574-0.0646-0.50223.20731.19691.1106-0.31450.4513-0.2335-0.09160.0017-0.97180.17080.52970.26170.27080.08610.01140.4658-0.02550.63931.1237-47.60531.7703
100.9988-0.60520.47961.52550.00421.2875-0.1165-0.2583-0.16710.3424-0.0067-0.8908-0.17130.05540.0490.3149-0.0161-0.1530.48160.04720.455224.435-41.938144.5096
113.57020.3908-0.46893.6995-0.19722.9043-0.09050.1822-0.36340.1992-0.0967-0.2489-0.07630.14650.13620.15130.0164-0.03160.29280.01240.210311.6358-44.747335.0617
122.3002-0.2696-1.12691.3125-0.64411.4185-0.05280.13760.24170.24830.08620.4628-0.7194-0.3169-0.19010.45120.2058-0.05670.9222-0.02680.377-3.7162-37.147168.2499
130.07050.1161-0.07390.38970.1590.48170.12790.0573-0.13410.21780.0709-0.18580.07640.11080.18750.7135-0.0311-0.21911.1358-0.10880.381510.483-37.533770.578
141.97860.55461.41411.4234-1.09075.53970.2326-0.0681-0.1054-0.3066-0.505-0.1631-0.36070.73930.06741.10340.1764-0.12270.93460.11350.34159.1895-47.728872.7453
151.1134-0.45630.58131.2295-0.07883.2863-0.249-0.5290.04160.32680.0457-0.1611-0.53790.03730.08190.46370.1754-0.15880.78750.02560.266611.3009-39.362658.7873
160.0861-0.0712-0.10750.45-0.19120.328-0.1076-0.2816-0.11850.03240.0143-0.0965-0.13620.0220.28670.49610.117-0.01470.59620.12970.19372.5345-43.237955.9758
172.2276-0.1655-0.25540.90670.44591.4719-0.1874-0.67230.14570.16270.1821-0.09490.0140.1509-0.0120.2530.0378-0.09210.48280.01680.1905-2.079-35.544451.7132
181.7111-1.11071.01651.03780.10012.42420.05940.1077-0.2510.4364-0.01630.3743-0.1335-0.15930.14660.4076-0.04390.13970.72490.1290.2562-30.791-41.315248.7563
190.6201-0.5034-0.44661.10850.67440.9048-0.0792-0.4979-0.13030.5825-0.07370.0491-0.0491-0.23240.21850.4786-0.11890.00190.72990.15130.266-34.6408-39.564640.559
200.0761-0.0068-0.02040.12790.20860.3388-0.11310.02820.08520.0285-0.0938-0.0436-0.3332-0.04250.06530.34980.0159-0.11880.79490.07790.2369-35.0861-30.232137.6326
211.44020.81180.28740.96320.10291.84190.04810.4565-0.18650.2789-0.2126-0.0821-0.0337-0.13480.05780.307-0.1433-0.00850.4849-0.08160.2187-21.9825-44.853733.38
220.9584-0.8771-0.83551.01130.63451.562-0.19620.2818-0.038-0.2884-0.01890.3424-0.0325-0.11750.11960.3168-0.1343-0.05080.3873-0.02450.1899-22.8633-37.334230.2907
231.2113-0.3458-0.44921.41810.90522.4152-0.2783-0.10880.02610.16460.3045-0.11060.30380.1939-0.01830.25970.004-0.0770.34390.00210.1375-14.9684-38.5636.5797
241.78470.85910.80344.53670.47130.39450.3111-0.2638-0.55650.1777-0.15310.05390.1245-0.0524-0.04430.3314-0.0249-0.06570.39020.12070.4093-16.1851-48.296145.192
250.4529-0.10260.17551.4750.15240.09320.1663-0.3188-0.15270.05870.1363-0.10840.096-0.198-0.16160.49070.01630.05420.5391-0.0360.2411-10.5719-38.662348.1228
263.17660.3189-0.15925.43491.7833.37240.0368-0.64570.38420.2295-0.3427-0.7135-0.43890.6329-0.14380.4053-0.0647-0.05840.38220.04850.249749.7357-13.903932.0416
272.22550.5863-0.82353.5494-1.58541.37690.0536-1.3926-0.24970.6191-0.2582-0.0335-0.16460.09510.37670.2760.04650.01010.6985-0.04920.311642.3216-18.585438.8555
281.27560.72650.53791.76570.85741.80550.1216-0.19610.27040.2136-0.10490.1141-0.07480.1146-0.00240.4334-0.1390.02860.6388-0.10730.177234.5013-13.872230.5938
292.1066-0.34110.42872.16620.61851.43210.1923-0.05020.38180.1878-0.3219-0.07220.0565-0.35140.13590.2453-0.09450.03230.3220.02580.208434.6349-11.93619.7835
301.14430.437-0.24683.1016-0.19831.4559-0.0502-0.10390.0001-0.0257-0.0081-0.01540.15350.30670.07910.08420.00860.02280.3792-0.07070.318547.3722-19.187817.7244
312.7045-0.0939-0.65891.15860.57683.03890.19020.1560.34550.16590.0194-0.30550.18160.0117-0.07130.480.0201-0.15120.19660.02580.453373.2879-13.964614.074
322.56980.214-1.50490.56060.94152.9779-0.12110.31070.25060.2327-0.227-0.30180.30670.4050.29490.3593-0.1512-0.08040.47380.06870.567971.1515-7.170413.2626
332.4410.79361.25042.4421-0.01652.6228-0.35050.4494-0.0830.1281-0.0446-0.6150.1635-0.11270.36010.35140.01270.05050.55150.17040.640578.4706-10.97213.6665
341.8689-0.1022-0.00470.792-0.21191.3084-0.04150.23490.5114-0.0345-0.075-0.266-0.29110.14370.1010.3686-0.03420.04710.39610.12010.337759.5783-9.90561.4304
350.8094-0.63060.88753.1656-1.37133.0256-0.1047-0.1770.2378-0.2015-0.0342-0.12970.17120.21220.31120.1723-0.00340.05250.5172-0.0260.311554.3484-9.215212.5413
361.8774-0.0265-0.2820.8062-0.24661.67910.21760.1576-0.03650.0596-0.08790.09410.1328-0.15630.03470.86850.10370.0831.1920.07380.273743.9359-18.0737-27.9869
370.79220.8325-0.58110.9935-0.53630.47190.00050.43830.3849-0.87620.1612-0.0958-0.27560.58090.0190.91580.08780.13330.9660.2230.385748.9397-5.9959-28.6021
380.20940.0917-0.13360.4030.3460.53680.03210.32260.1967-0.5741-0.1039-0.1792-0.06290.0003-0.23260.4296-0.04990.07750.80210.21560.250652.3083-13.2903-12.1302
390.36110.07080.16250.37180.24841.59090.09250.37870.0136-0.25720.00360.05560.2328-0.1290.03350.37370.01660.0020.84030.0440.153938.1676-20.6322-9.7413
400.2790.3811-0.09020.80260.32552.4369-0.01160.05230.1023-0.2934-0.05370.3626-0.1557-0.6288-0.55980.35650.1417-0.06740.82420.35330.482411.6264-12.7193-4.9323
411.35720.47041.30590.62760.61442.1810.23290.19290.26150.0412-0.18670.1181-0.0009-0.52970.11850.2451-0.03580.06370.5222-0.08250.229417.9695-15.56689.1598
421.4231-0.49340.2740.91780.09621.54450.03430.35330.3846-0.2844-0.28850.0698-0.24150.04920.22090.2821-0.0879-0.04690.63710.12160.294129.1012-11.2624-0.5641
430.6291-0.01730.81961.072-1.15242.2609-0.17770.32530.17610.3354-0.0250.4893-0.4517-0.4440.23940.30670.17510.03110.55190.00360.374410.0419-74.47592.0385
443.9605-0.39181.34241.2159-0.23081.3184-0.1717-0.7694-0.0750.19840.11450.1862-0.1605-0.3390.0260.2740.1183-0.12190.8557-0.03340.42745.9496-73.5184-3.985
450.8989-0.1660.04550.81790.03321.3196-0.00170.1136-0.04230.1705-0.00640.099-0.1629-0.31780.04170.27380.1101-0.02750.35760.03520.290523.9694-74.8675-4.3997
466.81921.8909-4.48051.4906-0.73753.4454-0.280.23850.3831-0.43950.28-0.0008-0.04130.03020.19610.3698-0.0433-0.09920.20960.02260.153228.9558-72.626329.3754
471.2179-0.06050.25220.76080.16344.26180.4637-0.33750.72150.8069-0.31230.3406-0.2815-0.41260.02950.61350.05160.05290.4440.00310.276930.5333-65.182229.2716
481.50720.90571.84510.91430.76222.58180.5245-0.2883-0.02120.8682-0.16410.07470.18070.0775-0.25610.81990.1588-0.030.5472-0.07320.339236.8301-73.196333.0981
494.8295-0.8704-2.51820.16830.46621.32910.09020.06140.79170.01310.1305-0.5261-0.52220.52780.07990.5959-0.1004-0.06150.75840.08070.773452.5602-57.962917.2344
502.96060.24360.52450.19210.33463.03760.1587-0.12570.29610.1607-0.063-0.0744-0.28480.1245-0.07140.3240.0446-0.07370.2275-0.04040.309238.7039-69.306114.5501
511.48010.11560.4720.6817-0.23290.57370.07010.2218-0.4078-0.06280.0413-0.2260.03760.16170.21020.1727-0.0337-0.09370.8656-0.08420.662971.4513-78.3482.0229
521.18910.0389-0.27810.2383-0.09440.0956-0.09480.1237-0.0842-0.01360.0473-0.1967-0.01720.0463-0.04020.35-0.1434-0.21991.0274-0.05120.965673.9042-76.17089.5175
533.23651.3671-1.37620.5739-0.59151.23750.2342-0.44780.3110.13750.3035-0.3045-0.44740.78460.23240.4615-0.1007-0.01040.6181-0.27650.841765.7955-73.258212.043
540.86530.2406-0.81931.57810.37542.54520.1351-0.1402-0.10430.15710.0268-0.268-0.17660.49-0.1180.26620.0466-0.10280.4563-0.0630.358355.7226-74.84853.4082
554.0146-0.08870.40844.0796-0.17232.35570.15390.38620.0947-0.62930.019-0.3415-0.00320.108-0.01910.399-0.00210.02020.4018-0.03220.236550.232-75.8988-30.4213
560.85730.3557-0.01090.62010.9361.87440.07580.1242-0.0418-0.05940.03830.0895-0.3205-0.0279-0.15790.34920.0323-0.05630.27310.03540.270737.9677-74.228-17.5088
571.3435-3.34560.87599.0068-1.69980.91430.14270.74540.4541-1.4490.14880.37310.05-0.087-0.330.4467-0.09190.0280.8775-0.09970.720545.6222-55.0505-18.4365
580.3982-0.2303-0.38143.8594-0.42560.48220.1440.13680.08790.3940.4322-0.0617-0.17360.0064-0.3280.34690.0228-0.02920.3848-0.03610.373451.9264-67.8394-11.1695
591.1721-1.015-0.08741.96990.81520.5725-0.1427-0.36130.12860.7130.1105-0.2040.06080.26890.00660.3035-0.0615-0.05810.49380.08930.184830.4629-99.534650.5494
601.48020.8081-0.22591.0085-0.19961.0056-0.21160.4015-0.03750.1550.0355-0.4536-0.0450.1249-0.00560.17610.0814-0.14650.522-0.04910.420237.6126-100.018839.1552
611.20230.6426-0.0960.83440.37822.0573-0.19910.1030.20970.1089-0.2448-0.2538-0.4290.28790.40110.2685-0.0283-0.02760.3112-0.0320.193522.6648-93.927433.117
621.6126-0.34660.43991.5813-0.35772.1409-0.08110.2593-0.04370.1313-0.1556-0.11720.1580.00170.17290.10130.03470.0170.3097-0.02280.193919.8575-101.415933.8881
631.4333-0.4492-0.04961.2298-0.04490.4661-0.06310.28780.1706-0.0908-0.1189-0.011-0.1018-0.0252-0.07910.11740.0854-0.07070.48220.08840.278219.913-96.88741.8589
642.8805-0.55570.02993.06951.04821.1466-0.1415-0.03510.24150.37350.20860.1301-0.16630.00420.03170.1792-0.00720.06120.31850.03420.264115.312-92.95248.9243
656.6231.40982.12610.89490.90232.4899-0.04340.0161-0.17920.4129-0.2607-0.23260.212-0.01480.35160.46210.04890.09010.30360.02040.397610.4977-104.268370.9111
660.77620.59650.29032.02180.66371.4858-0.05690.01640.03690.3705-0.2180.53130.4039-0.3367-0.07820.5253-0.13960.12750.3801-0.01150.28734.2069-107.196476.4994
674.1697-1.2174-3.91135.4374-1.66525.2194-0.0851-0.38930.45570.2066-0.11810.5366-0.3638-0.29260.07080.30070.13690.04650.72750.09590.5938-4.1879-96.635475.7751
682.2848-0.1452-0.72980.7368-1.03951.8521-0.1769-0.1965-0.13820.28-0.03630.33660.155-0.17030.23730.3614-0.04210.14280.5705-0.09260.3039-5.2875-102.77962.4161
691.4770.2633-0.1322.4148-0.24951.9131-0.02980.083-0.11080.05360.01670.0686-0.1494-0.2705-0.02290.1845-0.0148-0.01250.2837-0.05470.3185.5405-104.259853.2107
700.1821-0.0644-0.16660.10870.01540.17450.07310.2080.3867-0.05020.11610.02350.01350.01140.56570.21630.0228-0.01841.0976-0.02750.7747-27.0488-99.171136.1633
710.4133-0.0097-0.13920.2383-0.15070.14590.05990.21990.2614-0.031-0.04430.2111-0.0084-0.1247-0.01040.2523-0.00030.03141.2153-0.10321.0032-32.4278-97.990343.3308
727.45610.26850.2771.7-0.32291.25110.06810.0209-0.01370.0424-0.01640.27790.0029-0.23380.00710.3552-0.14710.15181.1685-0.1910.8081-31.1656-110.316847.4479
730.62310.72171.00721.35170.98821.68670.21360.11410.04140.0679-0.20450.26660.3275-0.8030.0310.50160.1904-0.15481.1762-0.19810.5565-18.5212-97.404547.46
741.73480.5052-0.5250.7094-0.40880.71170.0937-0.09490.07210.0555-0.02620.5521-0.0268-0.09360.04630.11880.0032-0.01710.7189-0.08060.6465-17.3205-104.471947.6406
751.29080.3938-0.23840.19360.03531.8122-0.35080.1363-0.24490.0134-0.02460.18420.1293-0.27560.08940.13890.0544-0.01560.5206-0.01350.541-9.8444-104.020743.9554
766.25151.1309-4.73383.6991-2.26744.15370.02920.09661.06660.4867-0.13360.5512-0.46190.15070.06450.34010.189-0.08470.6233-0.12320.5288-9.3363-81.46337.1792
771.2532-0.091-0.31841.12640.28160.5822-0.21840.2757-0.0542-0.1839-0.180.3958-0.2083-0.4679-1.05840.18110.0815-0.13160.5329-0.06440.4977-10.0869-97.798233.0383
780.40780.8026-0.32861.6025-0.52750.88250.01530.43620.0585-0.28270.02590.3935-0.2109-0.36420.1470.42210.0405-0.22390.6423-0.06730.3255-8.1738-97.609312.8254
791.40930.00240.78430.5874-0.5681.3658-0.03080.1979-0.0377-0.22580.09970.3030.0567-0.37510.21450.3102-0.0784-0.22760.6549-0.11590.6166-7.3514-104.201913.6875
803.69390.59080.3250.2811-0.14260.2314-0.13750.7079-0.2926-0.4584-0.04020.27270.1311-0.4057-0.00470.47490.0601-0.13570.75490.01660.4563-0.0119-103.51215.0265
811.420.1609-0.84282.531-0.271.55-0.10760.47420.2009-0.285-0.10020.21080.4026-0.25240.07370.51080.0383-0.090.7493-0.0870.23332.8026-99.17476.2036
823.5924-2.24710.57762.3067-0.70280.4681-0.0890.64520.542-0.24-0.2198-0.165-0.0437-0.18910.110.3809-0.0502-0.09880.67870.06070.26938.3372-90.27067.033
831.75170.11990.79570.9095-0.37591.33820.0780.4214-0.0652-0.3209-0.09940.15830.0805-0.28310.03630.24260.0502-0.00850.48680.01080.186811.2175-99.894318.962
841.4893-0.0012-0.3761.42330.580.6784-0.01240.164-0.0883-0.2148-0.1670.5209-0.0655-0.07890.11310.16470.09210.00930.3491-0.04220.30835.957-98.656326.7513
850.6304-0.2665-0.04344.498-0.73360.9140.17050.2141-0.2262-0.3705-0.4510.04480.2531-0.3254-0.00280.205-0.0664-0.00780.603-0.05690.5242-0.5142-111.024725.5004
860.46450.676-0.39341.771-0.16241.99960.14410.1753-0.0986-0.14440.21960.17530.0372-0.24690.08410.1870.0129-0.12960.5591-0.02940.5659-6.3672-101.119227.2113
Refinement TLS group
IDRefine-IDRefine TLS-IDSelection details
1X-RAY DIFFRACTION1CHAIN A AND (RESID 5 THROUGH 54 )
2X-RAY DIFFRACTION2CHAIN A AND (RESID 55 THROUGH 78 )
3X-RAY DIFFRACTION3CHAIN A AND (RESID 79 THROUGH 92 )
4X-RAY DIFFRACTION4CHAIN A AND (RESID 93 THROUGH 145 )
5X-RAY DIFFRACTION5CHAIN A AND (RESID 146 THROUGH 211 )
6X-RAY DIFFRACTION6CHAIN A AND (RESID 212 THROUGH 229 )
7X-RAY DIFFRACTION7CHAIN A AND (RESID 230 THROUGH 261 )
8X-RAY DIFFRACTION8CHAIN B AND (RESID -1 THROUGH 12 )
9X-RAY DIFFRACTION9CHAIN B AND (RESID 13 THROUGH 59 )
10X-RAY DIFFRACTION10CHAIN B AND (RESID 60 THROUGH 124 )
11X-RAY DIFFRACTION11CHAIN B AND (RESID 125 THROUGH 237 )
12X-RAY DIFFRACTION12CHAIN C AND (RESID 3 THROUGH 32 )
13X-RAY DIFFRACTION13CHAIN C AND (RESID 33 THROUGH 59 )
14X-RAY DIFFRACTION14CHAIN C AND (RESID 60 THROUGH 73 )
15X-RAY DIFFRACTION15CHAIN C AND (RESID 74 THROUGH 117 )
16X-RAY DIFFRACTION16CHAIN C AND (RESID 118 THROUGH 145 )
17X-RAY DIFFRACTION17CHAIN C AND (RESID 146 THROUGH 237 )
18X-RAY DIFFRACTION18CHAIN D AND (RESID 6 THROUGH 56 )
19X-RAY DIFFRACTION19CHAIN D AND (RESID 57 THROUGH 78 )
20X-RAY DIFFRACTION20CHAIN D AND (RESID 79 THROUGH 93 )
21X-RAY DIFFRACTION21CHAIN D AND (RESID 94 THROUGH 116 )
22X-RAY DIFFRACTION22CHAIN D AND (RESID 117 THROUGH 143 )
23X-RAY DIFFRACTION23CHAIN D AND (RESID 144 THROUGH 186 )
24X-RAY DIFFRACTION24CHAIN D AND (RESID 187 THROUGH 241 )
25X-RAY DIFFRACTION25CHAIN D AND (RESID 242 THROUGH 260 )
26X-RAY DIFFRACTION26CHAIN E AND (RESID 6 THROUGH 34 )
27X-RAY DIFFRACTION27CHAIN E AND (RESID 35 THROUGH 54 )
28X-RAY DIFFRACTION28CHAIN E AND (RESID 55 THROUGH 116 )
29X-RAY DIFFRACTION29CHAIN E AND (RESID 117 THROUGH 186 )
30X-RAY DIFFRACTION30CHAIN E AND (RESID 187 THROUGH 261 )
31X-RAY DIFFRACTION31CHAIN F AND (RESID -4 THROUGH 12 )
32X-RAY DIFFRACTION32CHAIN F AND (RESID 13 THROUGH 35 )
33X-RAY DIFFRACTION33CHAIN F AND (RESID 36 THROUGH 74 )
34X-RAY DIFFRACTION34CHAIN F AND (RESID 75 THROUGH 205 )
35X-RAY DIFFRACTION35CHAIN F AND (RESID 206 THROUGH 237 )
36X-RAY DIFFRACTION36CHAIN G AND (RESID 7 THROUGH 59 )
37X-RAY DIFFRACTION37CHAIN G AND (RESID 60 THROUGH 82 )
38X-RAY DIFFRACTION38CHAIN G AND (RESID 83 THROUGH 169 )
39X-RAY DIFFRACTION39CHAIN G AND (RESID 170 THROUGH 237 )
40X-RAY DIFFRACTION40CHAIN H AND (RESID 4 THROUGH 78 )
41X-RAY DIFFRACTION41CHAIN H AND (RESID 79 THROUGH 144 )
42X-RAY DIFFRACTION42CHAIN H AND (RESID 145 THROUGH 261 )
43X-RAY DIFFRACTION43CHAIN I AND (RESID 4 THROUGH 52 )
44X-RAY DIFFRACTION44CHAIN I AND (RESID 53 THROUGH 78 )
45X-RAY DIFFRACTION45CHAIN I AND (RESID 79 THROUGH 261 )
46X-RAY DIFFRACTION46CHAIN J AND (RESID -1 THROUGH 12 )
47X-RAY DIFFRACTION47CHAIN J AND (RESID 13 THROUGH 42 )
48X-RAY DIFFRACTION48CHAIN J AND (RESID 43 THROUGH 82 )
49X-RAY DIFFRACTION49CHAIN J AND (RESID 83 THROUGH 96 )
50X-RAY DIFFRACTION50CHAIN J AND (RESID 97 THROUGH 237 )
51X-RAY DIFFRACTION51CHAIN K AND (RESID 3 THROUGH 42 )
52X-RAY DIFFRACTION52CHAIN K AND (RESID 43 THROUGH 59 )
53X-RAY DIFFRACTION53CHAIN K AND (RESID 60 THROUGH 96 )
54X-RAY DIFFRACTION54CHAIN K AND (RESID 97 THROUGH 237 )
55X-RAY DIFFRACTION55CHAIN L AND (RESID 5 THROUGH 102 )
56X-RAY DIFFRACTION56CHAIN L AND (RESID 103 THROUGH 199 )
57X-RAY DIFFRACTION57CHAIN L AND (RESID 200 THROUGH 217 )
58X-RAY DIFFRACTION58CHAIN L AND (RESID 218 THROUGH 261 )
59X-RAY DIFFRACTION59CHAIN M AND (RESID 5 THROUGH 34 )
60X-RAY DIFFRACTION60CHAIN M AND (RESID 35 THROUGH 93 )
61X-RAY DIFFRACTION61CHAIN M AND (RESID 94 THROUGH 116 )
62X-RAY DIFFRACTION62CHAIN M AND (RESID 117 THROUGH 186 )
63X-RAY DIFFRACTION63CHAIN M AND (RESID 187 THROUGH 211 )
64X-RAY DIFFRACTION64CHAIN M AND (RESID 212 THROUGH 261 )
65X-RAY DIFFRACTION65CHAIN N AND (RESID -3 THROUGH 35 )
66X-RAY DIFFRACTION66CHAIN N AND (RESID 36 THROUGH 59 )
67X-RAY DIFFRACTION67CHAIN N AND (RESID 60 THROUGH 73 )
68X-RAY DIFFRACTION68CHAIN N AND (RESID 74 THROUGH 125 )
69X-RAY DIFFRACTION69CHAIN N AND (RESID 126 THROUGH 237 )
70X-RAY DIFFRACTION70CHAIN O AND (RESID 1 THROUGH 35 )
71X-RAY DIFFRACTION71CHAIN O AND (RESID 36 THROUGH 59 )
72X-RAY DIFFRACTION72CHAIN O AND (RESID 60 THROUGH 73 )
73X-RAY DIFFRACTION73CHAIN O AND (RESID 74 THROUGH 96 )
74X-RAY DIFFRACTION74CHAIN O AND (RESID 97 THROUGH 139 )
75X-RAY DIFFRACTION75CHAIN O AND (RESID 140 THROUGH 178 )
76X-RAY DIFFRACTION76CHAIN O AND (RESID 179 THROUGH 205 )
77X-RAY DIFFRACTION77CHAIN O AND (RESID 206 THROUGH 237 )
78X-RAY DIFFRACTION78CHAIN P AND (RESID 5 THROUGH 21 )
79X-RAY DIFFRACTION79CHAIN P AND (RESID 22 THROUGH 34 )
80X-RAY DIFFRACTION80CHAIN P AND (RESID 35 THROUGH 54 )
81X-RAY DIFFRACTION81CHAIN P AND (RESID 55 THROUGH 78 )
82X-RAY DIFFRACTION82CHAIN P AND (RESID 79 THROUGH 92 )
83X-RAY DIFFRACTION83CHAIN P AND (RESID 93 THROUGH 144 )
84X-RAY DIFFRACTION84CHAIN P AND (RESID 145 THROUGH 186 )
85X-RAY DIFFRACTION85CHAIN P AND (RESID 187 THROUGH 229 )
86X-RAY DIFFRACTION86CHAIN P AND (RESID 230 THROUGH 261 )

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