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- PDB-8dil: Crystal structure of putative nitroreductase from Salmonella enterica -

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Open data

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Basic information

Entry

Database: PDB / ID: 8dil

Title

Crystal structure of putative nitroreductase from Salmonella enterica

Components

Putative NAD(P)H nitroreductase

Keywords

OXIDOREDUCTASE / nitroreductase / structural genomics / CSGID / Center for Structural Genomics of Infectious Diseases

Function / homology

Function and homology information

Oxidoreductases / oxidoreductase activity
Similarity search - Function

Biological species

Salmonella enterica subsp. enterica serovar Typhimurium str. SL1344 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.8 Å

Authors

Chang, C. / Skarina, T. / Mesa, N. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

1items

Citation

Journal: to be published
Title: Crystal structure of putative nitroreductase from Salmonella enterica
Authors: Chang, C. / Skarina, T. / Mesa, N. / Joachimiak, A.

History

Deposition	Jun 29, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Jul 13, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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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	8dil.cif.gz	536.5 KB	Display	PDBx/mmCIF format
PDB format	pdb8dil.ent.gz	361.7 KB	Display	PDB format
PDBx/mmJSON format	8dil.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	8dil_validation.pdf.gz	2.2 MB	Display	wwPDB validaton report
Full document	8dil_full_validation.pdf.gz	2.3 MB	Display
Data in XML	8dil_validation.xml.gz	54.4 KB	Display
Data in CIF	8dil_validation.cif.gz	73.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/di/8dil ftp://data.pdbj.org/pub/pdb/validation_reports/di/8dil	HTTPS FTP

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Related structure data

Related structure data	3bm1S S: Starting model for refinement
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: IDP97158

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Links

PDB pages	PDBj / wwPDB / NCBI

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Assembly

Deposited unit

A: Putative NAD(P)H nitroreductase

B: Putative NAD(P)H nitroreductase

C: Putative NAD(P)H nitroreductase

D: Putative NAD(P)H nitroreductase

E: Putative NAD(P)H nitroreductase

F: Putative NAD(P)H nitroreductase

hetero molecules

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

A: Putative NAD(P)H nitroreductase

B: Putative NAD(P)H nitroreductase

hetero molecules

defined by author&software
42.1 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

C: Putative NAD(P)H nitroreductase

D: Putative NAD(P)H nitroreductase

hetero molecules

defined by author&software
42.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

E: Putative NAD(P)H nitroreductase

F: Putative NAD(P)H nitroreductase

hetero molecules

defined by author&software
42.4 kDa, 2 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	42.588, 72.719, 172.854
Angle α, β, γ (deg.)	90.000, 93.940, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Space group name Hall	P2yb

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Components

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Protein , 1 types, 6 molecules ABCDEF

#1: Protein	Putative NAD(P)H nitroreductase Mass: 20151.158 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Salmonella enterica subsp. enterica serovar Typhimurium str. SL1344 (bacteria) Strain: SL1344 Gene: ydjA, SL1344_1231, G1W50_15780, G1W53_02785, G1W54_02785, G1W56_06140, G1W59_21080, G1W62_10980, G1W63_02785, G1W64_08545, G1W67_10975, G1W72_21920, G1W73_21040, G1W84_21635, G1W85_21645, G1W86_ ...Gene: ydjA, SL1344_1231, G1W50_15780, G1W53_02785, G1W54_02785, G1W56_06140, G1W59_21080, G1W62_10980, G1W63_02785, G1W64_08545, G1W67_10975, G1W72_21920, G1W73_21040, G1W84_21635, G1W85_21645, G1W86_02465, G1W87_16195, G1W89_05570, G1W92_14510, G1X00_22250, G1X03_02785, G1X04_04115, G1X09_05880, G1X10_02785, G1X11_22300, G1X12_22270, G1X13_05880, G1X15_08330, G1X17_05880, G1X18_22295, G1X19_16140, G1X23_02770, G1X29_05880, G1X31_22115, G1X32_05465, G1X38_02785, G1X42_14510, G1X44_10725, G1X46_21425, G1X47_05450, G1X49_02785, G1X50_08005, G1X51_05880, G1X52_08550, G1X57_14905, G1X61_10985, G1X64_10730, G1X66_02785, G1X67_10730, G1X68_02785, G1X69_06145, G1X71_05885, G1X76_02785, G1X80_02785, G1X84_05470, G1X85_02785, G1X86_16255, G1X87_08025, G1X94_05450, G1X96_16260, G1X98_22215, G1X99_08560, G1Y02_05470, G1Y04_10720, G1Y11_08890 Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0H3NAL3, Oxidoreductases

#1: Protein

Putative NAD(P)H nitroreductase

Mass: 20151.158 Da / Num. of mol.: 6
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Salmonella enterica subsp. enterica serovar Typhimurium str. SL1344 (bacteria)
Strain: SL1344
Gene: ydjA, SL1344_1231, G1W50_15780, G1W53_02785, G1W54_02785, G1W56_06140, G1W59_21080, G1W62_10980, G1W63_02785, G1W64_08545, G1W67_10975, G1W72_21920, G1W73_21040, G1W84_21635, G1W85_21645, G1W86_ ...
Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0H3NAL3, Oxidoreductases

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Non-polymers , 6 types, 907 molecules

#2: Chemical	ChemComp-FMN / FLAVIN MONONUCLEOTIDE / RIBOFLAVIN MONOPHOSPHATE Mass: 456.344 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₁₇H₂₁N₄O₉P
#3: Chemical	ChemComp-CIT / CITRIC ACID Mass: 192.124 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₆H₈O₇
#4: Chemical	ChemComp-PGE / TRIETHYLENE GLYCOL Mass: 150.173 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₆H₁₄O₄
#5: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₂H₆O₂
#6: Chemical	ChemComp-PEG / DI(HYDROXYETHYL)ETHER Mass: 106.120 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₄H₁₀O₃
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 874 / 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: 2.21 Å³/Da / Density % sol: 44.31 %
Crystal grow	Temperature: 289 K / Method: vapor diffusion, hanging drop / Details: 20% PEG3350, 0.2M Lithium Citrate

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 19-ID / Wavelength: 0.97926 Å

Detector

Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Aug 19, 2019

Radiation

Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97926 Å / Relative weight: 1

Reflection

Resolution: 1.8→50 Å / Num. obs: 95785 / % possible obs: 98.3 % / Redundancy: 6 % / B_iso Wilson estimate: 19.51 Å² / R_merge(I) obs: 0.128 / R_pim(I) all: 0.055 / R_rim(I) all: 0.14 / Χ²: 0.981 / Net I/σ(I): 5 / Num. measured all: 571955

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
1.8-1.83	4.3	0.643	4627	0.789	0.322	0.723	0.926	94.2
1.83-1.86	4.6	0.525	4655	0.91	0.256	0.587	0.942	96.2
1.86-1.9	4.8	0.546	4679	0.857	0.264	0.609	0.946	97.5
1.9-1.94	4.7	0.481	4600	0.883	0.235	0.538	0.98	95.2
1.94-1.98	5.4	0.421	4759	0.937	0.193	0.465	0.965	98.7
1.98-2.03	5.9	0.374	4906	0.98	0.167	0.411	1.01	99.7
2.03-2.08	6	0.33	4786	0.975	0.146	0.362	0.991	99.6
2.08-2.13	6.1	0.307	4852	0.972	0.135	0.336	1.022	99.4
2.13-2.2	6.1	0.28	4811	0.974	0.122	0.307	1.029	99.3
2.2-2.27	6.2	0.238	4777	0.984	0.103	0.26	1.035	98.4
2.27-2.35	5.8	0.222	4695	0.982	0.099	0.244	1.049	96.4
2.35-2.44	6.5	0.195	4792	0.991	0.082	0.212	1.041	99.4
2.44-2.55	6.6	0.178	4847	0.99	0.075	0.193	1.042	99.8
2.55-2.69	6.6	0.155	4866	0.99	0.065	0.168	1.065	99.7
2.69-2.86	6.5	0.129	4838	0.995	0.054	0.14	1.027	99.2
2.86-3.08	6.1	0.106	4744	0.993	0.046	0.116	1.003	97.3
3.08-3.39	6.9	0.094	4874	0.996	0.038	0.101	0.982	100
3.39-3.88	6.8	0.08	4889	0.996	0.033	0.087	0.91	99.3
3.88-4.88	6.4	0.073	4825	0.997	0.03	0.079	0.833	98.1
4.88-50	6.7	0.073	4963	0.995	0.03	0.079	0.801	98.8

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Processing

Software

Name	Version	Classification
SBC-Collect		data collection
PHENIX	1.20.1_4487	refinement
HKL-3000		data scaling
PDB_EXTRACT	3.27	data extraction
HKL-3000		data reduction
HKL-3000		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: 3BM1

3bm1

Resolution: 1.8→45.09 Å / SU ML: 0.2265 / Cross valid method: FREE R-VALUE / σ(F): 1.36 / Phase error: 30.0166
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2741	4370	4.75 %
R_work	0.2281	87652	-
obs	0.2302	92022	93.8 %

Solvent computation

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

Displacement parameters

B_iso mean: 26.34 Å²

Refinement step

Cycle: LAST / Resolution: 1.8→45.09 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8099	0	402	874	9375

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0029	8731
X-RAY DIFFRACTION	f_angle_d	0.5611	11784
X-RAY DIFFRACTION	f_chiral_restr	0.0442	1224
X-RAY DIFFRACTION	f_plane_restr	0.0052	1533
X-RAY DIFFRACTION	f_dihedral_angle_d	21.1856	3281

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 (%)
1.8-1.82	0.3882	75	0.3102	1639	X-RAY DIFFRACTION	52.42
1.82-1.84	0.3315	105	0.2877	2206	X-RAY DIFFRACTION	70.5
1.84-1.86	0.2981	130	0.2669	2424	X-RAY DIFFRACTION	78.3
1.86-1.89	0.3435	112	0.2667	2635	X-RAY DIFFRACTION	85.79
1.89-1.91	0.2684	122	0.2745	2802	X-RAY DIFFRACTION	89.36
1.91-1.94	0.2998	153	0.2579	2803	X-RAY DIFFRACTION	89.66
1.94-1.96	0.2925	165	0.2512	2910	X-RAY DIFFRACTION	94.64
1.96-1.99	0.2968	143	0.2406	2977	X-RAY DIFFRACTION	97.87
1.99-2.02	0.2828	143	0.239	3079	X-RAY DIFFRACTION	97.93
2.02-2.06	0.3348	128	0.2433	3050	X-RAY DIFFRACTION	98.09
2.06-2.09	0.2367	150	0.2397	3013	X-RAY DIFFRACTION	98.11
2.09-2.13	0.2888	158	0.2401	3134	X-RAY DIFFRACTION	98.15
2.13-2.17	0.2377	146	0.2293	2957	X-RAY DIFFRACTION	98.41
2.17-2.22	0.2844	178	0.2255	3061	X-RAY DIFFRACTION	97.85
2.22-2.26	0.257	161	0.2263	2987	X-RAY DIFFRACTION	96.77
2.26-2.32	0.2772	143	0.222	2973	X-RAY DIFFRACTION	96.74
2.32-2.38	0.2764	164	0.2225	3005	X-RAY DIFFRACTION	95.74
2.38-2.44	0.2703	151	0.2195	3054	X-RAY DIFFRACTION	99.04
2.44-2.51	0.2994	185	0.2255	3062	X-RAY DIFFRACTION	98.51
2.51-2.59	0.2981	162	0.2311	3024	X-RAY DIFFRACTION	99.04
2.59-2.68	0.2803	161	0.2381	3092	X-RAY DIFFRACTION	98.73
2.69-2.79	0.3167	167	0.2454	3078	X-RAY DIFFRACTION	98.45
2.79-2.92	0.2869	157	0.2266	3040	X-RAY DIFFRACTION	98.37
2.92-3.07	0.2696	150	0.2187	3008	X-RAY DIFFRACTION	96.19
3.07-3.27	0.2683	152	0.2279	3103	X-RAY DIFFRACTION	99.15
3.27-3.52	0.2811	155	0.2192	3097	X-RAY DIFFRACTION	99.03
3.52-3.87	0.23	109	0.205	3164	X-RAY DIFFRACTION	99.15
3.87-4.43	0.2445	148	0.1988	3030	X-RAY DIFFRACTION	97.16
4.43-5.58	0.2512	160	0.2137	3132	X-RAY DIFFRACTION	99.01
5.58-45.09	0.2525	137	0.2441	3113	X-RAY DIFFRACTION	95.79

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	0.00185027755189	-0.00211378513737	0.00369578524976	0.0047209899586	-0.00179631022823	0.0227626207936	-0.026630464601	-0.00433874615063	0.00472098133754	0.00662815771513	-0.00348628678072	0.00176566671352	0.0117962795973	-0.00540967496694	-0.0214933658719	0.0552724540678	0.0256538328496	0.0562885615039	0.200207967407	-0.0479843134485	0.284085041053	-12.9290186763	1.70422452896	-48.9816804175
2	0.0026592785268	0.0032412295844	0.00213310914993	0.00399276603904	0.00244107015996	0.0016354102982	0.0122712704498	0.0416278560028	0.0259549209284	-0.0316294759716	-0.0270360852458	0.021067345055	-0.0132716154638	-0.0185942324103	-0.00128934487008	0.109152461865	0.0254349531665	-0.00638369130958	0.12417752316	0.0180766477206	0.225936042349	-10.0858870474	0.646898741808	-66.0914148325
3	0.00906890539775	0.00321505411799	-0.00451137010112	0.00213610877093	-0.00150199207359	0.00232444601882	0.010739973122	0.00342724819784	0.0106947675306	-0.00752156151696	0.00698156965034	0.0115336569041	-0.0190882217412	-0.00258761544467	0.0139073806794	0.102726015631	0.102543728636	0.0507616574694	0.0325266842542	0.0410899048	0.249825343254	-1.92073006165	12.4633527342	-59.4283587093
4	0.00143652480248	0.00112904819962	7.88195390317E-5	0.000560862911641	0.000552467696551	0.00477685168208	-0.013456403164	-0.0132550807891	0.00917671985237	-0.018720666658	-0.0147946361698	-0.00736283705122	-0.000161950797943	0.00942661860047	-0.000873632296212	0.0892270690254	0.0124019376432	-0.0278790272641	0.134098142176	-0.0163975835883	0.186497062403	11.6825009985	7.94947720645	-50.1694142887
5	0.0115816421336	0.0112509517938	-0.0111267851333	0.0107361830723	-0.0136686459919	0.0180833247382	-0.0266262676139	0.0770677557844	0.0682775744246	-0.067720847356	-0.0135683713936	-0.00400096651395	-0.0262548247392	0.0305960757057	-0.009694196354	0.101942163644	0.0368517546195	0.00659424716953	0.12849453971	0.0284967407699	0.154250624452	5.92410732961	1.70021188626	-74.416499215
6	0.00499093903622	0.00180426898558	-0.00203833006424	0.0146618240975	-0.0131113807694	0.0112974265377	0.05775921891	0.04455946625	-0.017102524282	0.000885324242901	0.007444744589	0.0167968090619	0.013476101946	0.0110625788769	0.00473211445358	0.157267982785	0.043512649073	-0.0342481218943	0.151276546936	-0.0410547315042	0.139303770941	1.98564480661	-10.3566432728	-78.7165524824
7	0.0473666350639	-0.00416777535233	0.000717799346073	0.0426315616267	-0.00965576968437	0.0405493636526	0.0213502312757	-0.0492409941584	0.0035886355617	-0.033844678012	-0.0147736226094	-0.0540465402781	-0.0104962458528	0.0890610705488	0.0571236249185	-0.00367285451256	0.0677513101258	-0.0889211341347	0.142383868147	-0.0207489152358	0.14471698247	12.2779912911	3.10774551774	-59.1430473968
8	0.0202753392927	-0.0146504917995	0.0323741206912	0.0925585367311	0.0417469179034	0.156256850655	-0.0339328951992	0.0226534932473	0.0700699746222	-0.0434466227696	-0.0723220776402	-0.0171526372443	0.0197322398006	0.065378645657	-0.160819018264	-0.043534676955	0.13234490325	0.0218153140888	0.0626144722581	-0.00331461422404	0.0926306548094	5.7117302678	-0.556090847362	-62.2008365829
9	0.00714926210113	-0.00699022271677	-0.00689520516336	0.00794012112953	0.00825549449207	0.00668205874203	-0.0215656276251	-0.0363784499255	0.0217045890465	0.00248252174395	-0.055169226323	0.0995246259875	0.0141694268915	-0.0160437875358	2.1848884715E-5	0.176502445796	0.0325887886129	-0.0257321367476	0.282428668376	-0.00179218450999	0.218769674913	-7.05311960131	-10.5426042252	-46.0892192797
10	0.033299146947	0.00227772088238	-0.00945000712186	0.0272123507004	0.0102718689577	0.0310692882731	0.0167246918897	-0.0811658669587	0.151727214904	0.0841017892137	-0.0573341446109	0.0819213949085	-0.0302684395535	-0.041976842257	-0.0138558634803	0.117973491771	0.0494653079222	0.0269396124855	0.182231711517	-0.096254888655	0.191714236572	-3.56529531713	8.54781192411	-40.9448154544
11	0.00218332179795	0.00252890190174	-0.000418571383517	0.00553627633441	0.00104325681806	0.00309425621994	0.0167301671175	-0.0220242313188	-0.00241915052786	0.0224329247371	-0.0158666876807	0.0338859070133	0.00421263986837	-0.0212269425129	0.00162994865615	0.0905118480661	0.0218908275416	0.0567321877296	0.180653328316	0.0103363539004	0.213373333213	-8.89682379323	-5.44150265834	-42.6713868876
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48	0.00626718479341	-0.000757833358218	0.00323396196611	-0.000519133463007	-0.000524097769589	0.00435089236866	-0.0688709964152	-0.0941532856471	-0.0657351635421	0.0672186761454	0.0243616005921	0.00426978759812	0.0077325645067	0.0765094123275	-0.065896465552	0.0802290832681	-0.00677736249317	-0.0169037316034	0.122254634426	0.0383633905108	0.106873268947	20.7109832456	-6.54266713671	86.1556089321
49	0.0296490881989	0.00261848214594	-0.0183563075476	0.0174975295375	2.22032720308E-5	0.0117246113851	-3.33797188576E-5	-0.0156010964586	0.000535094269941	0.0135115793693	0.0205643339689	0.0196967542438	0.00133762167392	-0.0263768409076	0.0170249320751	0.0603988560279	-0.0274735329828	-0.0292896683023	0.248525570962	0.0123077632148	0.224844625709	2.25837559476	3.85831587684	64.1495681253
50	0.00269783782713	-0.0128528846756	0.00220263707766	0.0708709981394	-0.0293359412798	0.0195907064602	-0.0385617268178	0.025516104316	-0.00352859440013	0.00852755166507	-0.00444791749489	0.0275434868429	0.0498054616144	-0.0232710592014	-0.0419369943777	0.0181161114855	-0.0431602104149	0.00938253571909	0.0411393159123	0.0190196403465	0.109295805613	20.5327154728	-0.433361083852	70.4456860821
51	0.0105678517756	-0.00965621403653	-0.00113930916054	0.0229363235444	0.0046673734267	0.000989604342113	-0.0503587011198	-0.0233556052981	-0.0272495445176	0.031921083741	-0.0329986160732	-0.00448493209979	0.0174978222238	-0.00739865055363	-0.0037484343662	0.0928361127457	-0.00330924591671	0.0140709452568	0.202328429265	-0.0113484728721	0.190499353118	6.31568707179	0.371570357873	79.7058694803
52	0.00609101129209	-0.00643461324786	0.00107645922747	0.00602750211129	-1.2345087508E-5	0.00328114669734	-0.00436338117156	0.00987960497867	0.00977296016601	0.00898568077516	0.00372755574901	-0.0295448637652	-0.0173549706467	-0.008541192636	-0.00019729902292	0.0706231363692	-0.0109654886655	0.00417841808952	0.125376901798	0.0127056965169	0.110533429241	19.8519986941	-1.27497946204	76.5496339129
53	0.00088111871677	0.00214691020324	0.00256708480298	-0.000139662951008	0.00163492802936	0.00128469127256	-0.0705108438355	0.0146949998936	-0.0371064411545	-0.0527874486718	-0.0462546331233	-0.103573575626	0.067195109673	0.0183517014772	-1.69067165742E-5	0.206420003471	-0.0207646964218	0.0344020798444	0.231479537279	-0.0331187062865	0.235181556552	29.1330811918	-10.4021147187	55.7623046075

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 1 through 9 )	A	A	1 - 9	1 - 9
2	2	chain 'A' and (resid 10 through 23 )	A	A	10 - 23	10 - 23
3	3	chain 'A' and (resid 24 through 35 )	A	A	24 - 35	24 - 35
4	4	chain 'A' and (resid 36 through 44 )	A	A	36 - 44	36 - 44
5	5	chain 'A' and (resid 45 through 68 )	A	A	45 - 68	45 - 68
6	6	chain 'A' and (resid 69 through 85 )	A	A	69 - 85	69 - 85
7	7	chain 'A' and (resid 86 through 103 )	A	A	86 - 103	86 - 103
8	8	chain 'A' and (resid 104 through 161 )	A	A	104 - 161	104 - 161
9	9	chain 'A' and (resid 162 through 183 )	A	A	162 - 183	162 - 175
10	10	chain 'B' and (resid 1 through 23 )	B	B	1 - 23	1 - 23
11	11	chain 'B' and (resid 24 through 35 )	B	B	24 - 35	24 - 35
12	12	chain 'B' and (resid 36 through 51 )	B	B	36 - 51	36 - 51
13	13	chain 'B' and (resid 52 through 68 )	B	B	52 - 68	52 - 68
14	14	chain 'B' and (resid 69 through 94 )	B	B	69 - 94	69 - 94
15	15	chain 'B' and (resid 95 through 103 )	B	B	95 - 103	95 - 103
16	16	chain 'B' and (resid 104 through 161 )	B	B	104 - 161	104 - 161
17	17	chain 'B' and (resid 162 through 183 )	B	B	162 - 183	162 - 174
18	18	chain 'C' and (resid 1 through 9 )	C	C	1 - 9	1 - 9
19	19	chain 'C' and (resid 10 through 23 )	C	C	10 - 23	10 - 23
20	20	chain 'C' and (resid 24 through 35 )	C	C	24 - 35	24 - 35
21	21	chain 'C' and (resid 36 through 69 )	C	C	36 - 69	36 - 69
22	22	chain 'C' and (resid 70 through 85 )	C	C	70 - 85	70 - 85
23	23	chain 'C' and (resid 86 through 103 )	C	C	86 - 103	86 - 103
24	24	chain 'C' and (resid 104 through 161 )	C	C	104 - 161	104 - 161
25	25	chain 'C' and (resid 162 through 183 )	C	C	162 - 183	162 - 172
26	26	chain 'D' and (resid 1 through 23 )	D	D	1 - 23	1 - 23
27	27	chain 'D' and (resid 24 through 35 )	D	D	24 - 35	24 - 35
28	28	chain 'D' and (resid 36 through 51 )	D	D	36 - 51	36 - 51
29	29	chain 'D' and (resid 52 through 94 )	D	D	52 - 94	52 - 94
30	30	chain 'D' and (resid 95 through 103 )	D	D	95 - 103	95 - 103
31	31	chain 'D' and (resid 104 through 161 )	D	D	104 - 161	104 - 161
32	32	chain 'D' and (resid 162 through 183 )	D	D	162 - 183	162 - 174
33	33	chain 'E' and (resid 1 through 9 )	E	E	1 - 9	1 - 9
34	34	chain 'E' and (resid 10 through 23 )	E	E	10 - 23	10 - 23
35	35	chain 'E' and (resid 24 through 35 )	E	E	24 - 35	24 - 35
36	36	chain 'E' and (resid 36 through 44 )	E	E	36 - 44	36 - 44
37	37	chain 'E' and (resid 45 through 69 )	E	E	45 - 69	45 - 69
38	38	chain 'E' and (resid 70 through 94 )	E	E	70 - 94	70 - 94
39	39	chain 'E' and (resid 95 through 103 )	E	E	95 - 103	95 - 103
40	40	chain 'E' and (resid 104 through 139 )	E	E	104 - 139	104 - 139
41	41	chain 'E' and (resid 140 through 161 )	E	E	140 - 161	140 - 161
42	42	chain 'E' and (resid 162 through 183 )	E	E	162 - 183	162 - 174
43	43	chain 'F' and (resid 1 through 9 )	F	F	1 - 9	1 - 9
44	44	chain 'F' and (resid 10 through 23 )	F	F	10 - 23	10 - 23
45	45	chain 'F' and (resid 24 through 35 )	F	F	24 - 35	24 - 35
46	46	chain 'F' and (resid 36 through 51 )	F	F	36 - 51	36 - 51
47	47	chain 'F' and (resid 52 through 68 )	F	F	52 - 68	52 - 68
48	48	chain 'F' and (resid 69 through 94 )	F	F	69 - 94	69 - 94
49	49	chain 'F' and (resid 95 through 103 )	F	F	95 - 103	95 - 103
50	50	chain 'F' and (resid 104 through 139 )	F	F	104 - 139	104 - 139
51	51	chain 'F' and (resid 140 through 152 )	F	F	140 - 152	140 - 152
52	52	chain 'F' and (resid 153 through 161 )	F	F	153 - 161	153 - 161
53	53	chain 'F' and (resid 162 through 183 )	F	F	162 - 183	162 - 174

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