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- PDB-8eif: Crystal structure of unmodified Pseudomonas aeruginosa protein PA0709 -

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Open data

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Basic information

Entry

Database: PDB / ID: 8eif

Title

Crystal structure of unmodified Pseudomonas aeruginosa protein PA0709

Components

Antibiotic biosynthesis monooxygenase

Keywords

CYTOSOLIC PROTEIN / glyoxal

Function / homology

Function and homology information

monooxygenase activity / cytosol
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.1 Å

Authors

Cuthbert, B.J. / Goulding, C.W.

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Structural characterization of PA0709
Authors: Cuthbert, B.J. / Goulding, C.W. / Ulijasz, A.T.

History

Deposition	Sep 14, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 27, 2023	Provider: repository / Type: Initial release

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	8eif.cif.gz	624.1 KB	Display	PDBx/mmCIF format
PDB format	pdb8eif.ent.gz	428.2 KB	Display	PDB format
PDBx/mmJSON format	8eif.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8eif_validation.pdf.gz	614.8 KB	Display	wwPDB validaton report
Full document	8eif_full_validation.pdf.gz	634.3 KB	Display
Data in XML	8eif_validation.xml.gz	55.4 KB	Display
Data in CIF	8eif_validation.cif.gz	71.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ei/8eif ftp://data.pdbj.org/pub/pdb/validation_reports/ei/8eif	HTTPS FTP

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Related structure data

Related structure data	8ecpC 8ecxC C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#222 - Jun 2018 Proteins and Nanoparticles similarity (1) #235 - Jul 2019 AMPA Receptor similarity (1) #142 - Oct 2011 PDB Pioneers similarity (1)

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Assembly

Deposited unit

A: Antibiotic biosynthesis monooxygenase

B: Antibiotic biosynthesis monooxygenase

C: Antibiotic biosynthesis monooxygenase

D: Antibiotic biosynthesis monooxygenase

E: Antibiotic biosynthesis monooxygenase

F: Antibiotic biosynthesis monooxygenase

G: Antibiotic biosynthesis monooxygenase

H: Antibiotic biosynthesis monooxygenase

I: Antibiotic biosynthesis monooxygenase

J: Antibiotic biosynthesis monooxygenase

K: Antibiotic biosynthesis monooxygenase

L: Antibiotic biosynthesis monooxygenase

hetero molecules

150 kDa, 12 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Antibiotic biosynthesis monooxygenase

B: Antibiotic biosynthesis monooxygenase

C: Antibiotic biosynthesis monooxygenase

D: Antibiotic biosynthesis monooxygenase

E: Antibiotic biosynthesis monooxygenase

F: Antibiotic biosynthesis monooxygenase

hetero molecules

defined by author
Evidence: gel filtration
75.7 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

I: Antibiotic biosynthesis monooxygenase

J: Antibiotic biosynthesis monooxygenase

hetero molecules

G: Antibiotic biosynthesis monooxygenase

H: Antibiotic biosynthesis monooxygenase

hetero molecules

K: Antibiotic biosynthesis monooxygenase

L: Antibiotic biosynthesis monooxygenase

hetero molecules

defined by author
74.1 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	60.408, 187.412, 60.421
Angle α, β, γ (deg.)	90.000, 99.187, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

Noncrystallographic symmetry (NCS)

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.17006737073, -0.00803729480528, 0.985399660699), (0.0022158219363, -0.999967329391, -0.0077736917484), (0.985429946544, 0.000861418867682, 0.170079623739)	-8.36386109472, -78.6135897591, 6.70394463198
2	given	(0.859747846502, -0.42635789498, -0.28116291687), (-0.417486053716, -0.90381346648, 0.0939500546168), (-0.294175178061, 0.0366082394796, -0.955050156492)	-9.05861826516, -72.0734208437, 44.700849428
3	given	(-0.444021394591, 0.414945048752, 0.794144576045), (0.143768896663, 0.907816004952, -0.393955080568), (-0.884406866492, -0.0607511947913, -0.462745920386)	15.1179367263, 3.05150704551, 36.9370226941
4	given	(-0.437782556497, 0.12663109751, -0.890118530517), (0.40230292043, 0.912979285292, -0.0679792971572), (0.80405148681, -0.387857434854, -0.450630465889)	38.3171596561, -6.11295477156, 6.33487966095
5	given	(-0.80061253468, -0.132021525399, -0.584456915559), (-0.123975755717, -0.917816781534, 0.377150324842), (-0.586216326374, 0.374409765317, 0.718448151454)	25.7387312945, -81.5688476742, 26.7835482241
6	given	(-0.168368287061, -0.00323952967199, 0.98571883687), (0.882395058382, 0.445218258577, 0.15218299239), (-0.439353025317, 0.895416220356, -0.0721020905911)	30.4776585158, 12.841425277, 51.7787522711
7	given	(0.999959882851, -0.00663007680103, 0.00602285395061), (-0.00837802005643, -0.454419556118, 0.890748379621), (-0.00316882754848, -0.890763104927, -0.454456873017)	38.4075529576, -28.4433205618, -15.3421758545
8	given	(-0.857523179235, 0.418648732421, 0.298976982254), (-0.0893694268052, 0.451098318919, -0.887988407707), (-0.506623235381, -0.788190044032, -0.349412867337)	30.4602303249, -49.2183051138, -28.8951601774
9	given	(0.44564830654, -0.417125981187, -0.792088064988), (-0.856052787722, -0.4573883765, -0.240768556245), (-0.261861053827, 0.785367295513, -0.560916214445)	6.55537272641, -90.2390598553, 34.611863867
10	given	(-0.433943350682, 0.130547034786, -0.891431792179), (0.534555456694, -0.759155499132, -0.371393850052), (-0.725219712996, -0.637683620494, 0.259645851182)	16.6666208467, -19.9812945347, -12.5549835322
11	given	(-0.800296185661, -0.134104984489, -0.584415835131), (-0.470119073566, 0.745313967388, 0.472752733134), (0.372174786742, 0.653087240077, -0.659517236289)	3.80380092708, 32.1735680292, 45.7054558732

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Components

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	Antibiotic biosynthesis monooxygenase / Quinol monooxygenase YgiN Mass: 11709.907 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Production host: Escherichia coli (E. coli) / References: UniProt: A0A072ZNL3

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Non-polymers , 7 types, 621 molecules

#2: Chemical	... ChemComp-PPI / PROPANOIC ACID Mass: 74.079 Da / Num. of mol.: 57 / Source method: obtained synthetically / Formula: C₃H₆O₂
#3: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: C₃H₈O₃
#4: Chemical	ChemComp-CAD / CACODYLIC ACID / HYDROXYDIMETHYLARSINE OXIDE Mass: 137.997 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂H₇AsO₂
#5: Chemical	ChemComp-GLY / GLYCINE Type: peptide linking / Mass: 75.067 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₅NO₂
#6: Chemical	ChemComp-1PE / PENTAETHYLENE GLYCOL / PEG400 Mass: 238.278 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: C₁₀H₂₂O₆ / Comment: precipitant*YM
#7: Chemical	ChemComp-PG4 / TETRAETHYLENE GLYCOL Mass: 194.226 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₈H₁₈O₅ / Comment: precipitant*YM
#8: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 528 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has ligand of interest	N

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Experimental details

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Experiment

Experiment	Method: X-RAY DIFFRACTION / Number of used crystals: 1

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Sample preparation

Crystal	Density Matthews: 2.46 Å³/Da / Density % sol: 49.94 %
Crystal grow	Temperature: 298 K / Method: vapor diffusion, hanging drop / Details: 0.1 M PCB pH 5.5, 25% PEG 1500 / Temp details: room temperature

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Data collection

Diffraction	Mean temperature: 100 K / Ambient temp details: cryo / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: SSRL / Beamline: BL12-2 / Wavelength: 1 Å
Detector	Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Jan 23, 2021
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1 Å / Relative weight: 1
Reflection	Resolution: 2.1→39.16 Å / Num. obs: 76341 / % possible obs: 99 % / Redundancy: 7 % / B_iso Wilson estimate: 27.81 Å² / CC_1/2: 0.995 / R_merge(I) obs: 0.193 / R_pim(I) all: 0.12 / R_rim(I) all: 0.228 / Χ²: 0.97 / Net I/σ(I): 8.7
Reflection shell	Resolution: 2.1→2.14 Å / Redundancy: 7 % / R_merge(I) obs: 1.921 / Mean I/σ(I) obs: 2.2 / Num. unique obs: 31853 / CC_1/2: 0.689 / R_pim(I) all: 1.195 / R_rim(I) all: 2.27 / Χ²: 1.01 / % possible all: 97.9

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Processing

Software

Name	Version	Classification
PHENIX	1.19.1_4122	refinement
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: unpublished

Resolution: 2.1→39.16 Å / SU ML: 0.2081 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 21.1013
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2078	7631	10.02 %
R_work	0.171	68532	-
obs	0.1747	76163	98.75 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 31.84 Å²

Refinement step

Cycle: LAST / Resolution: 2.1→39.16 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9630	0	561	528	10719

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0024	10433
X-RAY DIFFRACTION	f_angle_d	0.5654	13950
X-RAY DIFFRACTION	f_chiral_restr	0.0426	1366
X-RAY DIFFRACTION	f_plane_restr	0.0041	1882
X-RAY DIFFRACTION	f_dihedral_angle_d	17.5055	1522

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.1-2.12	0.3083	242	0.2578	2177	X-RAY DIFFRACTION	93.51
2.12-2.15	0.3309	254	0.2349	2271	X-RAY DIFFRACTION	98.98
2.15-2.17	0.2576	258	0.2204	2305	X-RAY DIFFRACTION	98.58
2.17-2.2	0.2754	249	0.2102	2236	X-RAY DIFFRACTION	99.12
2.2-2.23	0.2799	264	0.1981	2341	X-RAY DIFFRACTION	98.9
2.23-2.26	0.2375	250	0.1926	2244	X-RAY DIFFRACTION	99.01
2.26-2.29	0.2681	255	0.1982	2288	X-RAY DIFFRACTION	99.14
2.29-2.33	0.2247	255	0.1903	2289	X-RAY DIFFRACTION	97.4
2.33-2.36	0.2562	239	0.1916	2202	X-RAY DIFFRACTION	97.45
2.36-2.4	0.2317	260	0.1864	2322	X-RAY DIFFRACTION	99.65
2.4-2.44	0.2203	257	0.1825	2269	X-RAY DIFFRACTION	99.06
2.44-2.49	0.2447	253	0.189	2301	X-RAY DIFFRACTION	99.61
2.49-2.54	0.2228	264	0.1821	2325	X-RAY DIFFRACTION	99.04
2.54-2.59	0.22	253	0.1663	2230	X-RAY DIFFRACTION	99.52
2.59-2.64	0.2163	259	0.1688	2318	X-RAY DIFFRACTION	99.19
2.64-2.71	0.2366	250	0.1642	2316	X-RAY DIFFRACTION	99.57
2.71-2.77	0.2149	259	0.1652	2289	X-RAY DIFFRACTION	99.07
2.77-2.85	0.2032	247	0.1599	2259	X-RAY DIFFRACTION	98.62
2.85-2.93	0.1928	254	0.1447	2265	X-RAY DIFFRACTION	97.67
2.93-3.03	0.1765	257	0.1588	2340	X-RAY DIFFRACTION	99.35
3.03-3.14	0.1927	251	0.158	2252	X-RAY DIFFRACTION	99.44
3.14-3.26	0.2177	258	0.1631	2294	X-RAY DIFFRACTION	99.34
3.26-3.41	0.192	259	0.1527	2311	X-RAY DIFFRACTION	99.27
3.41-3.59	0.1764	261	0.1415	2310	X-RAY DIFFRACTION	99.42
3.59-3.81	0.174	250	0.1474	2231	X-RAY DIFFRACTION	97.29
3.81-4.11	0.1685	260	0.1512	2297	X-RAY DIFFRACTION	99.46
4.11-4.52	0.1782	261	0.1463	2306	X-RAY DIFFRACTION	99.73
4.52-5.17	0.1786	254	0.1577	2323	X-RAY DIFFRACTION	99.54
5.17-6.51	0.2282	248	0.2149	2305	X-RAY DIFFRACTION	98.15
6.51-39.16	0.2282	250	0.2111	2316	X-RAY DIFFRACTION	98.54

Refinement TLS params.

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

ID	L11 (°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)
1	2.0455842227	-0.516728569973	0.465980835809	4.97889746517	0.00835411856477	7.35496377725	0.129410371968	0.424271532721	-0.41012186979	-0.00623480583802	0.0163391483618	0.0811709910441	0.816567517718	0.250887617012	-0.168297733198	0.220001010817	0.0177501148335	0.00189834280852	0.238757099501	-0.0624378710599	0.202409353165	3.059	-45.955	-0.013
2	1.00517554803	0.498795557762	-0.4903073357	0.980010051218	0.406302654521	1.97561987914	0.0470663096558	0.121142227	0.119963043973	-0.0435633878343	-0.0580096838583	0.0691901301845	-0.174046244066	-0.167099300381	0.0130574658566	0.202880293612	0.02944809132	0.0010741359809	0.229856944443	0.0108975395276	0.184884481216	2.946	-28.779	5.159
3	2.89750111538	1.12469301605	-0.99942798253	6.14170525358	-0.719927870398	2.8655808957	-0.0025122806097	0.157063659614	-0.0477250702103	-0.420186659658	-0.00889568511402	-0.013846120792	0.0154766770723	-0.00344199145446	-0.028141512024	0.234199498028	0.0308920400476	-0.010750755293	0.260787840591	-0.00595031074348	0.126300634596	10.547	-36.59	-5.462
4	1.05809350174	1.10099688212	0.10826418016	4.76298670585	0.654280327206	0.609326147012	0.00885863253292	-0.0224035366643	-0.003539792073	-0.261024597993	-0.145892124837	-0.438721726928	0.0438170455191	0.012771815659	0.09571461111	0.191957775031	0.00394517133213	0.0202288333867	0.20757454048	-0.00364567770983	0.184127345747	11.816	-29.477	6.067
5	4.34764099565	-2.77457598217	-3.93419989347	9.75312933566	-2.38383767614	7.79855576786	-0.280111991152	0.997639682661	-0.340907249591	-0.798072179921	0.284548321621	0.541633365393	0.48548481329	-0.839861890469	-0.0963682862913	0.318149047624	-0.0603327065502	-0.000687507316428	0.28612231137	-0.0794717036407	0.304869906598	-0.738	-50.619	1.423
6	8.21079240454	-0.114598541263	-1.42847364586	7.35625389603	0.220667934275	2.00750608113	-0.0703132575262	0.0541684738841	0.562316756018	-0.316514987925	0.313355418901	0.0203441317585	-0.156530974559	-0.0680681900444	-0.104987021454	0.154018637724	-0.0151789427619	0.0485333614958	0.14132299528	-0.0164766428841	0.229803357058	-8.268	-34.007	10.432
7	1.3766575232	-0.721436383886	-0.0397825848592	1.14677644349	-0.299826875186	0.964893832579	0.048164574296	0.0893183984705	-0.0694753759728	-0.186509616197	-0.0531700227048	0.0409614709545	0.10350083018	-0.125190679283	-0.00539158072583	0.196711525163	-0.023272359317	0.00426037675454	0.21702411713	-0.0229248932389	0.174710454567	-3.806	-49.554	10.355
8	6.57297920227	0.761723289462	-3.68093175283	9.76538606777	-2.99286235796	5.10715388945	0.189133905127	-0.0408426513595	0.664376665916	0.0330705600802	-0.0294449023311	-0.048562387461	-0.157816286296	-0.547981292556	-0.124283749603	0.128439392346	0.0330731009157	-0.0184756364109	0.228971325302	-0.034906460908	0.162044192723	-14.999	-37.533	15.495
9	4.76953932777	-4.28591507065	0.341467084523	4.58560585369	-0.904430514101	1.15323479687	-0.189029428411	-0.0491812875696	-0.345840703347	0.0655436258836	0.156424682931	0.254896231531	0.20082259868	-0.189653128403	-0.0420807422563	0.235267631309	-0.0302969219714	0.0276229009491	0.244959121904	-0.0261073534389	0.19580856237	-11.222	-52.94	19.369
10	1.48076680355	-0.137078136337	-0.378523106636	8.14235019354	-3.5313435877	1.95500198646	0.0583816352939	0.0875075801599	0.30302005706	-0.104220285937	0.0473801529512	0.203680945067	0.0971363849127	-0.171409432033	-0.114520091717	0.150933354699	0.0367105653429	0.016818951796	0.259199011689	0.00139960172199	0.179823406793	-2.962	-36.486	13.751
11	3.14322886484	-0.314553148676	0.126405067131	2.08964109615	1.10093652542	4.55428990063	-0.226530535696	-0.139151091463	0.286343952987	-0.0833725763303	0.00661543925769	0.181089869211	-0.466753142953	0.0709064700768	0.166400339881	0.172070669602	0.0101465715461	-0.0284542779755	0.137056542188	0.0317599931036	0.121597436097	11.426	-36.817	38.15
12	2.56479078611	0.18129344689	2.54406743908	1.15011567779	1.76210412749	8.50549633796	0.0668752479215	-0.137856114591	-0.486175881629	-0.102158139919	0.0816124783395	-0.061942787794	0.11115498724	-0.407024427073	-0.108950868889	0.256779565724	-0.00205279627404	0.0383443976801	0.193029850757	0.0226303542698	0.24645574775	2.521	-53.909	36.263
13	1.87299713476	-0.267087998952	0.838598501684	1.42884076224	0.642269658019	3.86298695591	-0.047332872783	-0.0481238664856	-0.0218843765293	0.0334448641122	0.0360094435555	0.0989164325381	-0.0406007874142	-0.277763819923	-0.015388339733	0.130316769377	0.00764622591717	0.00370611021051	0.139392569194	0.0159512911766	0.125383937359	4.353	-43.768	39.414
14	6.02437850344	1.21836400538	0.188306760589	2.07555453224	0.757961625388	3.48140484003	-0.290404433432	-0.483315300616	0.0751743572437	0.535524294834	0.213633271451	-0.438012157788	-0.030854858302	0.545636075327	0.193269214264	0.214451606959	0.03344673507	-0.0295056856513	0.311518515488	-0.00124995445373	0.167936346657	17.698	-43.132	45.724
15	0.802838746999	-0.171126941542	-0.216729050065	3.14046376782	-0.975868249977	0.273417554253	-0.0479234360547	0.0279734567843	-0.0587786967424	0.0768615949309	-0.0635112720419	-0.223522561812	0.0483855808442	0.0922327564092	0.0762437315919	0.157497055623	0.00693792012436	0.00783964337424	0.189633426609	0.00347815442703	0.122822630741	12.095	-45.801	36.699
16	4.09992099646	1.65472841482	-1.38548849729	2.96241150141	-0.817531074331	2.4363980592	-0.0845511773631	-0.0161125888507	-0.265284726705	0.0844871644138	-0.0582330423265	-0.371150107827	-0.0722566563372	-0.0895968593479	0.0836919961115	0.192580348558	0.04990352473	-0.052493135673	0.218035601257	0.0321567899557	0.154663094018	6.086	-27.116	30.093
17	1.94770049068	1.35224264754	-0.625600156968	2.93257561584	-1.1045914762	1.49843331757	0.195862351946	-0.0950512321969	0.223893107039	0.280920155385	-0.157866194291	0.217295575346	-0.344144314581	-0.304639748129	-0.0335248569634	0.280036103585	0.0595361114515	0.0050711651487	0.240394992229	-0.028955434391	0.191241511677	-0.412	-23.079	38.082
18	5.50927053315	0.265148761475	-0.806232073593	1.85809358729	-0.0432432987562	2.77826628998	0.123307689139	-0.319612030593	0.133001820109	-0.0842313052134	-0.0461189969637	0.160482422576	-0.210330096184	-0.206674947844	-0.111154274033	0.20946538287	0.0724393857644	0.00405988364347	0.194074327454	0.0262835637616	0.147282856202	3.565	-29.683	32.962
19	1.3464629103	0.275677349592	0.241502160339	2.62668103049	-0.431543943279	1.52440412884	-0.057850480345	0.06776964588	0.279317308554	-0.0760703957588	0.0763541424115	0.25353560542	-0.292871969729	-0.383037374386	-0.00242727949828	0.287214138893	0.0822581123431	-0.0225032367884	0.252200613607	0.0305047909359	0.1977901038	-1.014	-22.282	27.084
20	7.64052516183	-0.633047025139	0.230324736196	2.10809278195	-7.2453681762	2.05055108128	-0.140803711759	-0.742775557673	-0.200062983209	0.379937741368	0.615499112973	0.531361141455	-0.0324726717089	-0.535084480831	-0.464797458836	0.288808575733	0.032018908429	0.0140307135767	0.229139268024	-0.00924400309808	0.232294155019	-4.345	-42.538	37.028
21	2.61451698426	-0.562748119032	0.663175191304	1.99914481424	-0.422530232519	2.13320233541	0.110227148218	-0.00417935578177	0.224761796483	-0.0874081797226	-0.037244459333	-0.102472539578	-0.0906798771354	0.261070521842	-0.059502929184	0.151535013964	-0.0287532166504	0.0387826939943	0.16213499364	-0.0499851476149	0.128451889779	27.952	-31.091	19.155
22	3.73312679008	-0.963688548925	1.55403530831	1.18837392632	0.451183354842	2.16763047729	-0.0272385847578	0.235312621731	0.0286080563395	0.0603539641593	0.00512082001376	0.0814679503566	-0.0815280778171	0.419814601279	0.0218931955512	0.11927860463	-0.0398285407507	0.0304014858449	0.193985632661	0.00416003980111	0.133856714214	29.99	-34.771	17.654
23	1.94642263252	-0.0745885298362	0.417448291411	9.62126762142	-1.62681451933	3.25105177622	0.0289475828284	-0.416344913358	0.10406544799	0.745544407153	-0.0200670075042	-0.257361164664	-0.168940854195	0.274189393257	0.0168211107883	0.205659290573	-0.0244859713228	0.00470394248813	0.393732736891	-0.0530184648769	0.213911311929	34.242	-34.039	31.213
24	1.03789822335	-0.0216451691102	-0.437186939281	3.87275142889	-0.123006298327	0.846663420415	0.0421008881863	-0.235194061741	0.111086654854	0.241143549069	-0.0713624849491	-0.00980558024854	-0.128194692397	0.0132296426412	0.0607783532929	0.198949116586	-0.00164995396112	0.00396621921111	0.24051910442	-0.00854586925877	0.181263042373	23.856	-28.22	24.492
25	7.29836246891	-2.00543090651	-4.15039945438	8.27831461291	4.40592533364	6.16487507532	0.134758687331	-0.167312358783	-0.603814556596	0.76395905469	0.0227511978176	-0.501602612921	0.615663256879	0.512550079599	-0.207038001215	0.396486564346	0.108424050649	-0.0637770068191	0.265303219978	0.0587419421876	0.272820506923	29.87	-52.364	25.2
26	2.01218532386	-0.033884674967	4.21145412908	8.97609279173	2.84082738515	6.92277841232	-0.108568694116	0.646086231048	0.889922191904	-0.55802957216	0.0430861924125	-0.890072561941	-0.624870219523	0.466131135057	0.0844147120231	0.301572013605	0.0121702377963	0.0847156281297	0.30861743576	0.0340476529953	0.337594462564	30.005	-39.129	6.746
27	1.0571028547	-0.136057211878	-0.424020557999	1.12066083512	-0.426883586838	1.82837928708	-0.11607341661	0.00956633584788	-0.15821165992	0.127851297806	0.043507625678	-0.0742563119638	0.258136475838	0.0150577979576	0.0781779315607	0.206516410256	0.0190771821216	0.000560271052568	0.133779225857	-0.032287982563	0.166937105595	21.735	-56.831	18.167
28	3.13080041582	0.0462517432281	-1.5732198752	1.6243980002	0.171619253361	4.23306054229	-0.0462727753576	-0.106075369458	-0.0375099862558	-0.0100184925504	0.0864931854737	-0.122453783407	0.310206997419	0.362709174006	-0.028231145906	0.225229728428	0.0296707907132	0.0202347365979	0.221567637596	-0.0173006809392	0.196340519988	25.817	-50.893	18.285
29	4.61717451566	3.02383271968	1.83648583096	7.36800884295	-0.0375060143074	6.4043274214	-0.323967533739	0.0952381114611	-0.233196740346	-1.08223940229	0.20718503539	-0.50201263901	-0.0541113121045	0.35673933451	0.029039498202	0.293264892768	0.012783935575	0.0580484630438	0.271887348812	-0.00179748186648	0.176258328551	27.237	-46.969	2.774
30	0.906174352459	0.788623365369	0.044340579684	2.92731889055	0.106931832604	1.01630812309	-0.085296721918	0.181121227023	-0.0388967468992	-0.304402656443	0.0461794952846	0.0316667774445	0.0804855269081	0.0621743017576	0.0244755638305	0.153965550213	0.0218506085933	0.00477003531168	0.164444524043	0.0188010781695	0.156341576397	20.398	-51.558	10.413
31	3.47325821652	2.56809019882	2.65418990444	4.43056965664	3.10740074337	5.41380457167	-0.0222525485328	0.154612666741	-0.282897019806	0.369099867456	0.275212419746	-0.0608083147245	0.2047941942	0.33710214155	-0.112606442481	0.209970272182	0.0586229437132	0.0325051823217	0.212082748613	0.0480252869667	0.322969506736	37.043	4.781	20.73
32	3.18881430219	1.93168070165	1.4082508559	2.00857330696	1.3223583709	1.72779898931	-0.0613232703998	-0.502234926096	-0.0674151639546	0.232136445949	0.0360932025218	0.41345552933	-0.0728449214233	-0.373859926163	0.00707286026806	0.225924852667	0.0554637224786	0.0749272329246	0.244124796136	0.0702690529325	0.315762280188	28.88	3.971	27.14
33	5.40810460624	0.940485304817	0.704466977907	1.77402717929	0.218003504717	0.503265235287	0.151022273752	-0.390296387906	-0.44827464597	0.221534151272	0.0083538858121	0.0336918671927	0.108317916505	-0.0840746669923	-0.161638388698	0.258803397474	0.0274073374565	0.0223170224268	0.231287456411	0.048257283226	0.277821479685	35.951	0.658	23.007
34	3.24123004899	-0.397429923191	0.55041918837	3.50881481831	0.897553657903	3.42747451309	0.0838664572423	0.236898248045	0.00673759981332	-0.00583726216288	-0.00325911213469	0.52260489536	-0.111025763823	-0.309192164442	-0.0516145879974	0.169686863724	0.00667646712056	0.00613720318206	0.236001642809	0.0642980691752	0.394255468102	24.559	5.343	15.95
35	0.872888148924	-0.167803796556	-0.0788334524099	3.27996753882	2.51673296992	3.11629156381	0.00289512715994	0.0432139441952	-0.0793553769363	-0.114458510999	0.0228821032005	0.344104000884	-0.139101053162	-0.133567690398	-0.0116398354843	0.174739960097	0.0293070685634	-0.020084531943	0.190301609794	0.061525365517	0.256019061643	34.735	6.017	16.185
36	6.86445390426	0.760598693986	-3.89320333218	4.57403640548	-2.06794925389	8.66351352064	0.0903969846145	-0.230115412969	0.125204099953	0.446007323164	0.0241841761833	-0.430860518896	-0.365314534891	-0.305376672965	-0.0963473192207	0.221057268992	0.028588701323	-0.00857829722177	0.199797213204	0.00905480010301	0.178689975992	42.092	-7.2	24.212
37	0.845347525329	-0.537864540382	-0.126899201905	1.28761636476	-0.110476450012	0.202041066793	-0.0177189300078	0.0778325519125	-0.161493775971	-0.122475440573	-0.0767212579794	-0.0412095323008	0.066557719052	-0.0334915685185	0.0752283415444	0.253812191059	0.00941962463888	0.0006288231183	0.168246578162	0.0110813337431	0.269942933509	42.153	-13.921	9.011
38	6.01810972178	-1.43089895805	-1.37145012744	4.516866788	-1.68509727197	7.86073380726	0.206933427036	0.680235878195	-0.216227500509	-0.607771083113	-0.330136107667	0.562645681418	0.134543917433	0.1578293795	0.0992981479414	0.262386672959	0.0539052944142	-0.0432228204817	0.214784003449	0.0199675673997	0.230470988932	37.17	-1.777	0.064
39	1.45028428155	-0.540483057667	0.0908370173369	1.27916063559	-0.329956925223	2.05442623345	-0.0152904510967	-0.0230164840894	-0.171904261418	-0.000196287095879	0.0772537573218	-0.05294044466	0.0395341290504	0.11739410152	-0.0490103410049	0.181268988139	0.00271764314145	0.0253118761202	0.129459654881	0.0129795556892	0.24160888506	48.46	-13.195	12.397
40	4.40381015454	-1.80778313418	-4.16015067865	2.94542462012	0.980979320784	2.06484654558	-0.534803639673	-0.206783023634	-0.363372327536	0.294267754309	0.274975355822	-0.103371213053	0.560952688189	-0.082621979315	0.1042916763	0.240282052186	-0.0126252611811	-0.0349934325325	0.232149029245	0.0183828673544	0.192423055581	43.355	-3.364	22.943
41	2.30389127672	0.382641846173	0.0612154795991	2.60768504598	-0.183062900023	4.49184551346	0.0875957949239	-0.221811898866	0.145263632875	0.221445895363	0.0263180500131	0.228036824604	-0.0683609742561	-0.191065297159	-0.105959002168	0.192926702262	0.0229898703769	0.00749058672235	0.134624398799	-0.00250881079348	0.2193924656	10.346	-71.629	-2.12
42	1.56424422171	-1.71539013382	-1.08743088238	6.71259873283	5.04463935378	5.5386627398	0.074489577617	0.138761665993	0.0946377926454	-0.378093085679	0.0177773794481	-0.414122632826	-0.313024785383	-0.0618052950976	-0.1349428031	0.226416668859	-0.0206517873096	0.0333798906222	0.211528202041	0.0310132907867	0.248420794152	19.014	-63.643	-15.215
43	2.60624502368	-1.40856387536	-0.843272104497	3.93130081249	1.67491052159	3.0322331752	-0.0199652193868	-0.0218317344198	0.0747892973321	-0.123164957282	0.0992091741671	-0.119131127477	0.0125209903219	0.16373372779	-0.144496711607	0.131995748592	-0.00776417897167	-0.0198903269889	0.13388125686	-0.00375200129388	0.146566188831	17.857	-67.849	-6.469
44	1.63884051281	-0.312760284144	-1.82273058724	1.0205885957	-0.162739409142	7.42632438886	-0.110778923256	0.152633221628	0.147325908091	-0.044915027214	-0.0272729908261	0.265306138754	-0.132814112411	-0.272753897246	0.0929516627935	0.214013863163	-0.00231684206495	-0.054053806624	0.20216937063	-0.0058060087622	0.290561591816	5.724	-61.743	-7.071
45	0.868740745167	0.190645701049	-1.41668699864	1.43928890935	-1.93730848621	6.22596365186	-0.00413787346356	-0.101879880077	-0.038266103969	0.156928437839	0.0122894248105	-0.0995320317668	-0.182444959618	0.200905203349	-0.0701658554812	0.219678873964	-0.0111215322514	-0.0272897202434	0.230188213149	-0.0218757363618	0.218954481974	9.962	-73.065	-5.252
46	5.39007070746	-2.54953286398	0.850909410219	6.29795012099	2.75108221945	6.35006822073	0.0555595102941	0.216452422341	0.436199861389	-0.325018252903	0.345567392151	-0.794852528968	-0.569386329329	0.646381052173	-0.164106091602	0.248717911291	-0.0514880008318	0.0146573070176	0.322112113224	-0.0530002511762	0.429412175719	27.803	-70.914	-2.577
47	1.78332522533	0.405974730725	-0.565316741661	1.68383272745	-0.44749543811	1.87585834952	0.0310263989854	-0.182257186173	-0.00145181859824	0.430617469927	0.063785616364	0.113582084555	-0.0248118354493	-0.222328858202	-0.114450049411	0.292676149072	0.0251218785695	-0.00561569868857	0.228590722907	0.0200882778193	0.197429128482	15.066	-84.582	10.063
48	5.14006816092	1.54943285996	1.66828625247	2.88851393351	0.956171494787	2.02254440655	0.0938856273619	-0.46697842947	0.349976168383	0.4185233943	-0.119447562843	0.154856986407	0.109829826165	-0.120957742264	0.0245837226523	0.220490846379	0.0111481450908	-0.0019273167572	0.178949852509	-0.0177466045671	0.135232425832	15.91	-78.012	6.965
49	2.68450732311	-1.12338038725	0.468565346894	4.35645285213	-2.51185021992	4.54554735323	0.0786824082465	0.109698784979	-0.28687520861	0.38082437796	-0.155644546543	-0.420618812148	0.0377067897397	0.681753464711	0.0836019816604	0.245784797072	0.0442592867042	-0.0992849898295	0.296552235899	-0.0776839295491	0.349606436644	30.491	-80.213	5.498
50	1.97398584152	1.07341431515	-0.662014474769	3.75071049458	-1.98828931545	2.9491126318	-0.0798258272442	-0.113923580173	-0.170404342355	0.00564345660546	0.00411922748369	-0.359456814318	0.220869503276	0.190698017599	-0.00968794389598	0.20944121707	0.0246208051557	-0.0134284098021	0.215397614748	-0.0376129221994	0.192240907766	20.797	-83.17	2.333
51	3.07927587213	1.6121473262	1.13017754174	5.07079206838	2.41196968377	3.7582920697	0.127352060234	0.134145933774	0.105221616086	0.252434256866	-0.0502116758854	-0.453825452346	0.349188001616	-0.170160863818	-0.0523168204877	0.273218170947	0.0138836886949	0.0250863133722	0.25114705963	0.0844410035874	0.314562087416	3.236	3.425	5.05
52	1.61862703643	1.21743673394	0.72941092602	3.89185380355	1.80495606953	2.19769390033	-0.113386177564	0.272951688058	0.0515322664767	-0.0781080499584	-0.173784102273	-0.112207866998	0.0431186287914	0.373733806852	0.261338444028	0.25286071757	0.00212048131074	0.0380997383205	0.381155724196	0.118715831948	0.443928213218	15.101	5.461	2.771
53	4.46381941761	0.458393663968	0.779226862559	1.39923966698	0.0358132297699	3.14354956412	0.117416610413	-0.280266323345	-0.183191534727	-0.0916916229451	-0.105647508018	-0.226012482804	0.221797742323	-0.0826937285346	-0.0552019608698	0.235800826941	0.000875732873389	0.0399424633747	0.247018754169	0.0601727031279	0.400549626064	3.203	-0.98	8.937
54	1.31144065783	0.992424590573	0.303918465518	4.02556812796	1.49175418315	5.45802105584	-0.0141999890339	0.28686061771	0.502963424421	-0.169160301229	-0.227764077847	-0.180374714797	-0.255998213565	0.270213100439	0.164407925452	0.232772824906	0.0133611166085	0.00436687339511	0.401780481426	0.196053186059	0.528055073111	12.171	15.142	2.914
55	0.880252168744	-0.181911851731	0.213501960753	1.77986471577	1.22674760404	3.41445050524	-0.0114985814595	0.176490259821	0.252513417473	-0.110449199049	-0.113303759468	-0.336406419618	-0.268815239552	0.100153352937	0.0690400689601	0.265484845569	0.0127640194717	-0.0150717970654	0.251534803706	0.0866058972741	0.401147338056	3.405	8.519	3.251
56	7.72574847532	-2.30037660122	-0.965211226456	4.4086581539	-0.454524372041	3.73000815743	0.223026421671	0.469670668098	-0.500653480419	-0.159155200829	-0.155237198657	-0.351107435065	0.216484246469	-0.107196089473	-0.0485630348699	0.304025810688	-0.0141022167191	-0.0914980140727	0.22059052402	0.0943270949364	0.547409081731	5.038	-1.178	17.726
57	1.78431733176	-0.483468514511	0.425636665801	1.61290843666	-0.364279959509	1.59818173487	0.0852851158278	0.141637226562	0.228378817892	0.240292810454	-0.0491639951488	-0.184420025681	-0.0161711072866	0.042526138873	-0.0813017398306	0.249996115889	0.038359375932	-0.0570188938915	0.216000825396	-0.0235679421684	0.325141325603	-0.237	14.453	28.375
58	4.08084436467	-1.83040018673	0.880345474653	3.83009743901	-1.08978952718	2.72336146898	-0.126216972598	0.0496434350676	0.487256879184	0.421690268919	-0.0961241292191	-0.687958549673	-0.239942010707	0.172300693804	0.203238626838	0.265403581943	-0.00018946417616	-0.0823985649812	0.23122592383	0.016392372154	0.366827955323	3.923	11.146	22.053
59	3.1865109568	-1.12449798813	-1.73703586293	4.04751537891	1.00484519828	4.48220076806	0.112190549194	-0.455965455915	-0.528237237483	0.420080151288	0.0350503561749	-0.194512795968	0.430900373847	-0.0104360932386	-0.205030660952	0.356913407589	-0.0116872736993	-0.0754401193639	0.339110378894	0.122569506627	0.428517659376	3.319	-1.085	28.909
60	1.90441658103	-0.953622266603	-0.906782833407	3.14217781778	1.39913015713	3.69374207848	-0.0510813671082	-0.193370153034	-0.364585785159	0.0832866842366	-0.110007769061	-0.108553298539	0.00924198960681	0.106359963924	0.144522710274	0.204953722576	-0.00744078619128	-0.0515545461762	0.233690723482	0.0918704301058	0.340990974087	-2.154	4.706	22.455

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	( CHAIN A AND RESID 0:5 )	A	0 - 5
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 6:57 )	A	6 - 57
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 58:75 )	A	58 - 75
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 76:93 )	A	76 - 93
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 94:97 )	A	94 - 97
6	X-RAY DIFFRACTION	6	( CHAIN B AND RESID 1:5 )	B	1 - 5
7	X-RAY DIFFRACTION	7	( CHAIN B AND RESID 6:58 )	B	6 - 58
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 59:68 )	B	59 - 68
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 69:84 )	B	69 - 84
10	X-RAY DIFFRACTION	10	( CHAIN B AND ( RESID 85:97 OR RESID 1202:1202 ) )	B	85 - 97
11	X-RAY DIFFRACTION	10	( CHAIN B AND ( RESID 85:97 OR RESID 1202:1202 ) )	B	1202
12	X-RAY DIFFRACTION	11	( CHAIN C AND RESID 0:9 )	C	0 - 9
13	X-RAY DIFFRACTION	12	( CHAIN C AND RESID 10:27 )	C	10 - 27
14	X-RAY DIFFRACTION	13	( CHAIN C AND RESID 28:57 )	C	28 - 57
15	X-RAY DIFFRACTION	14	( CHAIN C AND RESID 58:74 )	C	58 - 74
16	X-RAY DIFFRACTION	15	( CHAIN C AND RESID 75:97 )	C	75 - 97
17	X-RAY DIFFRACTION	16	( CHAIN D AND RESID 1:17 )	D	1 - 17
18	X-RAY DIFFRACTION	17	( CHAIN D AND RESID 18:43 )	D	18 - 43
19	X-RAY DIFFRACTION	18	( CHAIN D AND RESID 44:66 )	D	44 - 66
20	X-RAY DIFFRACTION	19	( CHAIN D AND RESID 67:91 )	D	67 - 91
21	X-RAY DIFFRACTION	20	( CHAIN D AND RESID 92:97 )	D	92 - 97
22	X-RAY DIFFRACTION	21	( CHAIN E AND RESID 0:28 )	E	0 - 28
23	X-RAY DIFFRACTION	22	( CHAIN E AND RESID 29:57 )	E	29 - 57
24	X-RAY DIFFRACTION	23	( CHAIN E AND RESID 58:75 )	E	58 - 75
25	X-RAY DIFFRACTION	24	( CHAIN E AND RESID 76:92 )	E	76 - 92
26	X-RAY DIFFRACTION	25	( CHAIN E AND RESID 93:97 )	E	93 - 97
27	X-RAY DIFFRACTION	26	( CHAIN F AND RESID 0:4 )	F	0 - 4
28	X-RAY DIFFRACTION	27	( CHAIN F AND RESID 5:31 )	F	5 - 31
29	X-RAY DIFFRACTION	28	( CHAIN F AND RESID 32:56 )	F	32 - 56
30	X-RAY DIFFRACTION	29	( CHAIN F AND RESID 57:68 )	F	57 - 68
31	X-RAY DIFFRACTION	30	( CHAIN F AND RESID 69:98 )	F	69 - 98
32	X-RAY DIFFRACTION	31	( CHAIN G AND RESID 0:17 )	G	0 - 17
33	X-RAY DIFFRACTION	32	( CHAIN G AND RESID 18:31 )	G	18 - 31
34	X-RAY DIFFRACTION	33	( CHAIN G AND RESID 32:55 )	G	32 - 55
35	X-RAY DIFFRACTION	34	( CHAIN G AND RESID 56:77 )	G	56 - 77
36	X-RAY DIFFRACTION	35	( CHAIN G AND RESID 78:97 )	G	78 - 97
37	X-RAY DIFFRACTION	36	( CHAIN H AND RESID 0:6 )	H	0 - 6
38	X-RAY DIFFRACTION	37	( CHAIN H AND RESID 7:43 )	H	7 - 43
39	X-RAY DIFFRACTION	38	( CHAIN H AND RESID 44:49 )	H	44 - 49
40	X-RAY DIFFRACTION	39	( CHAIN H AND RESID 50:88 )	H	50 - 88
41	X-RAY DIFFRACTION	40	( CHAIN H AND RESID 89:97 )	H	89 - 97
42	X-RAY DIFFRACTION	41	( CHAIN I AND RESID 0:10 )	I	0 - 10
43	X-RAY DIFFRACTION	42	( CHAIN I AND RESID 11:29 )	I	11 - 29
44	X-RAY DIFFRACTION	43	( CHAIN I AND RESID 30:57 )	I	30 - 57
45	X-RAY DIFFRACTION	44	( CHAIN I AND RESID 58:81 )	I	58 - 81
46	X-RAY DIFFRACTION	45	( CHAIN I AND RESID 82:97 )	I	82 - 97
47	X-RAY DIFFRACTION	46	( CHAIN J AND RESID 0:4 )	J	0 - 4
48	X-RAY DIFFRACTION	47	( CHAIN J AND RESID 5:30 )	J	5 - 30
49	X-RAY DIFFRACTION	48	( CHAIN J AND RESID 31:55 )	J	31 - 55
50	X-RAY DIFFRACTION	49	( CHAIN J AND RESID 56:75 )	J	56 - 75
51	X-RAY DIFFRACTION	50	( CHAIN J AND RESID 76:97 )	J	76 - 97
52	X-RAY DIFFRACTION	51	( CHAIN K AND RESID 0:17 )	K	0 - 17
53	X-RAY DIFFRACTION	52	( CHAIN K AND RESID 18:38 )	K	18 - 38
54	X-RAY DIFFRACTION	53	( CHAIN K AND RESID 39:55 )	K	39 - 55
55	X-RAY DIFFRACTION	54	( CHAIN K AND RESID 56:75 )	K	56 - 75
56	X-RAY DIFFRACTION	55	( CHAIN K AND RESID 76:97 )	K	76 - 97
57	X-RAY DIFFRACTION	56	( CHAIN L AND RESID 1:7 )	L	1 - 7
58	X-RAY DIFFRACTION	57	( CHAIN L AND RESID 8:31 )	L	8 - 31
59	X-RAY DIFFRACTION	58	( CHAIN L AND RESID 32:55 )	L	32 - 55
60	X-RAY DIFFRACTION	59	( CHAIN L AND RESID 56:77 )	L	56 - 77
61	X-RAY DIFFRACTION	60	( CHAIN L AND RESID 78:98 )	L	78 - 98

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