PDB-4fw4: Crystal Structure of the LpxC in complex with N-[(1S,2R)-2-HYDROX...

ID or keywords:

Entry

Database: PDB / ID: 4fw4

Title

Crystal Structure of the LpxC in complex with N-[(1S,2R)-2-HYDROXY-1-(HYDROXYCARBAMOYL)PROPYL]-4-(4-PHENYLBUTA-1,3-DIYN-1-YL)BENZAMIDE inhibitor

Components

UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase

Keywords

Hydrolase/Hydrolase Inhibitor /

Hydrolase / Hydrolase-Hydrolase Inhibitor complex

Function / homology

Function and homology information

UDP-3-O-acyl-N-acetylglucosamine deacetylase / UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase activity /

UDP-3-O-acyl-N-acetylglucosamine deacetylase activity / lipid A biosynthetic process /

metal ion binding
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.19 Å

Authors

Kang, Y.N. / Stuckey, J.A.

Citation

Journal: to be published
Title: Crystal Structure of the LpxC
Authors: Kang, Y.N. / Stuckey, J.A.

History

Deposition	Jun 29, 2012	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 15, 2013	Provider: repository / Type: Initial release
Revision 1.1	Nov 15, 2017	Group: Refinement description / Category: software
Revision 1.2	Feb 28, 2024	Group: Data collection / Database references / Derived calculations Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_struct_conn_angle / struct_conn / struct_ref_seq_dif / struct_site Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _pdbx_struct_conn_angle.ptnr1_auth_asym_id / _pdbx_struct_conn_angle.ptnr1_auth_comp_id / _pdbx_struct_conn_angle.ptnr1_auth_seq_id / _pdbx_struct_conn_angle.ptnr1_label_asym_id / _pdbx_struct_conn_angle.ptnr1_label_atom_id / _pdbx_struct_conn_angle.ptnr1_label_comp_id / _pdbx_struct_conn_angle.ptnr1_label_seq_id / _pdbx_struct_conn_angle.ptnr2_auth_asym_id / _pdbx_struct_conn_angle.ptnr2_auth_seq_id / _pdbx_struct_conn_angle.ptnr2_label_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_asym_id / _pdbx_struct_conn_angle.ptnr3_auth_comp_id / _pdbx_struct_conn_angle.ptnr3_auth_seq_id / _pdbx_struct_conn_angle.ptnr3_label_asym_id / _pdbx_struct_conn_angle.ptnr3_label_atom_id / _pdbx_struct_conn_angle.ptnr3_label_comp_id / _pdbx_struct_conn_angle.ptnr3_label_seq_id / _pdbx_struct_conn_angle.value / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id / _struct_ref_seq_dif.details / _struct_site.pdbx_auth_asym_id / _struct_site.pdbx_auth_comp_id / _struct_site.pdbx_auth_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	4fw4.cif.gz	476.3 KB	Display	PDBx/mmCIF format
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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/fw/4fw4 ftp://data.pdbj.org/pub/pdb/validation_reports/fw/4fw4	HTTPS FTP

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Related structure data

Related structure data	4fw3C 4fw5C 4fw6C 4fw7C C: citing same article (ref.)
Similar structure data	5upg-d 3nzk-1 4fw3-2 7k9a-2 4fw6-2 4fw5-1 7den-d 4okg-1 7ci6-1 6mae-d 4fw6-4 5kku-1 4gyh-d 3p3e-d 4fw3-3 3u1y-1 5vwm-d 6a1p-d 1qqq-d Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

Related structure data

C: citing same article (ref.)

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase

B: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase

C: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase

D: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase

hetero molecules

136 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase

hetero molecules

defined by author&software
33.8 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

B: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase

hetero molecules

defined by author&software
33.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

C: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase

hetero molecules

defined by author&software
34 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

D: UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase

hetero molecules

defined by author&software
33.9 kDa, 1 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	35.674, 89.332, 170.674
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	4
Space group name H-M	P12₁1

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Protein , 1 types, 4 molecules ABCD

#1: Protein	UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase / Protein envA / UDP-3-O-acyl-GlcNAc deacetylase Mass: 33418.875 Da / Num. of mol.: 4 / Mutation: C43S Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Strain: ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228 / Gene: envA, lpxC, PA4406 / Plasmid: pMOCR / Production host: Escherichia coli (E. coli) / Strain (production host): BL21 AI References: UniProt: P47205, Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds; In linear amides

#1: Protein

UDP-3-O-[3-hydroxymyristoyl] N-acetylglucosamine deacetylase / Protein envA / UDP-3-O-acyl-GlcNAc deacetylase

Mass: 33418.875 Da / Num. of mol.: 4 / Mutation: C43S
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas aeruginosa (bacteria) / Strain: ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228 / Gene: envA, lpxC, PA4406 / Plasmid: pMOCR / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21 AI
References: UniProt: P47205,

Hydrolases; Acting on carbon-nitrogen bonds, other than peptide bonds; In linear amides

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Non-polymers , 5 types, 407 molecules

#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#3: Chemical	ChemComp-3P3 / N-[(1S,2R)-2-hydroxy-1-(hydroxycarbamoyl)propyl]-4-(4-phenylbuta-1,3-diyn-1-yl)benzamide Mass: 362.379 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₂₁H₁₈N₂O₄
#4: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 3 / Source method: obtained synthetically / Formula: C₃H₈O₃
#5: Chemical	ChemComp-ACT / ACETATE ION / Acetate Mass: 59.044 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₂H₃O₂
#6: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 395 / Source method: isolated from a natural source / Formula: H₂O

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.03 Å³/Da / Density % sol: 39.54 %
Crystal grow	Temperature: 293.15 K / Method: vapor diffusion, sitting drop / pH: 4.9 Details: 24-30% PEG8000, 0.2M Sodium Acetate, 0.1M Sodium acetate pH 4.9, vapor diffusion, sitting drop, temperature 293.15K

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Data collection

Diffraction

Mean temperature: 100 K

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Feb 24, 2011

Radiation

Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 2.19→50 Å / Num. obs: 55241 / % possible obs: 99.9 % / Redundancy: 3.8 % / R_merge(I) obs: 0.099 / Χ²: 1.229 / Net I/σ(I): 5.9

Reflection shell

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Num. unique all	Χ²	Diffraction-ID	% possible all
2.19-2.23	3.7	0.438	2777	0.872	1	99.9
2.23-2.27	3.7	0.42	2693	0.889	1	99.6
2.27-2.31	3.7	0.361	2705	0.915	1	99.7
2.31-2.36	3.7	0.317	2801	0.956	1	99.9
2.36-2.41	3.7	0.279	2744	0.944	1	100
2.41-2.47	3.7	0.261	2710	0.895	1	99.7
2.47-2.53	3.7	0.247	2801	0.967	1	100
2.53-2.6	3.8	0.216	2747	0.914	1	100
2.6-2.67	3.8	0.186	2715	0.984	1	99.7
2.67-2.76	3.8	0.173	2803	1.029	1	100
2.76-2.86	3.8	0.15	2735	1.055	1	100
2.86-2.97	3.8	0.132	2816	1.084	1	99.9
2.97-3.11	3.8	0.117	2703	1.106	1	99.9
3.11-3.27	3.8	0.105	2781	1.323	1	99.9
3.27-3.48	3.8	0.095	2757	1.611	1	100
3.48-3.74	3.8	0.092	2766	1.993	1	99.9
3.74-4.12	3.8	0.08	2754	2.137	1	99.9
4.12-4.72	3.8	0.065	2775	1.918	1	99.7
4.72-5.94	3.8	0.053	2836	1.38	1	99.9
5.94-50	3.7	0.048	2822	1.504	1	99.5

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
BUSTER-TNT	BUSTER 2.11.1	refinement
PDB_EXTRACT	3.11	data extraction
MD2		data collection
HKL-2000		data reduction
HKL-2000		data scaling
PHASER		phasing
BUSTER	2.11.1	refinement

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 2.19→43.21 Å / Cor.coef. F_o:F_c: 0.9393 / Cor.coef. F_o:F_c free: 0.9244 / Occupancy max: 1 / Occupancy min: 0.5 / SU R Cruickshank DPI: 0.388 / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: MAXIMUM LIKELIHOOD

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2233	2800	5.08 %	RANDOM
R_work	0.185	-	-	-
obs	0.187	55119	99.84 %	-

Displacement parameters

B_iso max: 121.95 Å² / B_iso mean: 33.8191 Å² / B_iso min: 13.51 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.1021 Å²	0 Å²	1.1217 Å²
2-	-	3.9007 Å²	0 Å²
3-	-	-	-3.7986 Å²

Refine analyze

Luzzati coordinate error obs: 0.248 Å

Refinement step

Cycle: LAST / Resolution: 2.19→43.21 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9224	0	134	395	9753

Refine LS restraints

Refine-ID	Type	Number	Restraint function	Weight	Dev ideal
X-RAY DIFFRACTION	t_dihedral_angle_d	4884	SINUSOIDAL	2
X-RAY DIFFRACTION	t_trig_c_planes	236	HARMONIC	2
X-RAY DIFFRACTION	t_gen_planes	1500	HARMONIC	5
X-RAY DIFFRACTION	t_it	10874	HARMONIC	20
X-RAY DIFFRACTION	t_nbd	0	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_improper_torsion
X-RAY DIFFRACTION	t_pseud_angle
X-RAY DIFFRACTION	t_chiral_improper_torsion	1268	SEMIHARMONIC	5
X-RAY DIFFRACTION	t_sum_occupancies
X-RAY DIFFRACTION	t_utility_distance
X-RAY DIFFRACTION	t_utility_angle
X-RAY DIFFRACTION	t_utility_torsion
X-RAY DIFFRACTION	t_ideal_dist_contact	12385	SEMIHARMONIC	4
X-RAY DIFFRACTION	t_bond_d	10874	HARMONIC	2	0.007
X-RAY DIFFRACTION	t_angle_deg	15624	HARMONIC	2	0.96
X-RAY DIFFRACTION	t_omega_torsion				3.2
X-RAY DIFFRACTION	t_other_torsion				2.64

LS refinement shell

Resolution: 2.19→2.25 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.2461	199	4.86 %
R_work	0.1917	3893	-
all	0.1946	4092	-
obs	-	-	99.84 %

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	0.3012	0.4738	-0.0204	0.7653	-0.4146	0.6404	0.0004	-0.0908	0.1079	0.0132	0.0003	0.0187	-0.0413	-0.0299	-0.0007	0.0144	0.0394	0.0609	-0.0602	0.0032	0.0276	-4.3379	-4.5883	34.1936
2	0.3092	0.2089	1.0681	0.3178	-0.3914	2.3062	-0.0039	-0.1016	0.0317	0.0213	0.0095	-0.0656	0.0036	-0.0027	-0.0057	-0.0186	-0.0195	0.0129	-0.0106	-0.0307	-0.0238	7.2681	-9.9497	39.5132
3	0.0351	0.1062	-0.0457	0.1064	-0.0113	0.0858	0.0016	-0.0074	0.0012	-0.0021	-0.0072	-0.007	-0.0025	0.0145	0.0056	0.0244	-0.0122	-0.0768	0.0194	-0.0505	-0.0321	9.1307	-10.5914	43.6539
4	0.0483	0.3831	-1.0753	0.4707	-0.6176	0.3192	0.0266	-0.0377	0.0701	0.0586	0.0736	0.0326	-0.0732	0.0491	-0.1001	-0.0158	-0.0057	0.0064	-0.02	0.0033	0.0233	-4.7537	-9.8699	31.9933
5	0.7862	0.7558	0.3848	0.4402	-0.3775	0.5977	0.0032	0.017	0.0337	0.0147	0.0105	0.0128	-0.0276	0.0056	-0.0137	0.0399	-0.0368	0.0258	-0.0806	0.034	0.0285	7.7146	-2.0101	16.8627
6	0.3951	-0.102	0.6637	0.1203	-0.1094	0.0641	0.0021	0.0079	-0.0059	0.0002	0.0079	-0.0075	-0.0054	0.0269	-0.0101	-0.0047	-0.0139	-0.0012	-0.0391	-0.0017	0.0324	16.2709	-23.4874	20.1652
7	0.5794	0.7826	-0.2264	0.8613	-0.0109	0.8657	0.0233	0.0694	-0.1007	-0.0476	-0.005	-0.0121	0.0041	-0.0488	-0.0183	-0.0177	0.0024	0.0236	-0.046	0.0015	0.0399	2.5209	-24.2012	15.9196
8	0.2923	0.0387	0.139	0.4551	-0.1256	0.0501	0.0018	0.0157	-0.0034	-0.0295	-0.0419	0.0333	-0.0075	-0.0533	0.0401	-0.0494	0.032	-0.0091	0.0027	0.0175	0.0211	-6.9427	-20.8004	23.157
9	0.2852	-2.0155	0.332	1.6825	-0.7165	2.2757	-0.0138	-0.036	-0.0424	0.0398	0.0202	0.0219	0.0587	-0.0297	-0.0064	-0.0133	-0.0444	0.0263	-0.0369	0.032	0.0257	-4.98	-33.0119	35.8508
10	0.5546	0.027	-0.3762	0.4558	0.2993	1.2472	0.0072	-0.0046	-0.0287	-0.0949	0.0013	-0.0063	-0.0402	-0.0253	-0.0085	-0.0294	0.0085	0.0091	-0.0201	0.0079	-0.0033	2.4539	-19.3523	21.8445
11	0.034	-0.01	0.2483	0.1128	-0.1105	0.0414	0.0023	-0.0051	-0.0045	-0.0072	0.0107	-0.0148	-0.0163	0.007	-0.013	-0.0556	-0.0257	0.049	0.0144	0.0029	0.0483	18.1033	-11.1326	21.9139
12	0.6493	-0.1394	0.8731	0.5355	-0.2593	0.0016	-0.0024	0.016	0.0194	-0.0294	0.0111	0.0143	-0.002	-0.0426	-0.0087	0.0014	-0.0328	0.0477	-0.0276	0.0419	0.0167	2.1565	-0.5429	13.7842
13	0.4256	-0.2213	-0.5306	0.8103	0.0661	0.3152	0.0117	0.0747	-0.1104	0.0129	0.0046	0.0004	0.0554	-0.0341	-0.0163	0.0009	-0.0321	-0.0509	-0.0533	0.0012	0.0197	-4.3299	-69.7614	51.142
14	0.087	-1.189	-0.3582	0.7949	-0.1333	0.6803	-0.0054	0.0499	-0.0072	-0.0168	-0.0019	-0.0393	0.0338	-0.0112	0.0074	-0.0029	-0.0003	0.0079	0.0011	-0.0588	-0.0091	6.7671	-67.4824	44.5546
15	0.9911	0.2665	1.2385	0.6102	-0.3949	0.8045	0.024	0.0762	-0.066	-0.0703	0.0374	0.063	0.0393	0.0719	-0.0614	-0.0113	0.0069	0.0015	-0.0336	-0.0148	-0.0103	-1.0475	-63.1897	51.3153
16	0.7837	-1.227	0.0126	0.51	-0.239	0.7859	0.0034	-0.022	-0.0376	-0.0032	0.015	0.0224	0.0192	0.0028	-0.0183	0.0199	0.0252	-0.0208	-0.0661	0.0115	0.0276	7.8702	-72.274	68.8361
17	0.3567	0.3519	-0.5998	0.0595	-0.0428	0.338	0.0025	0.0021	0.0097	0.0092	0.004	-0.0095	0.0051	0.0138	-0.0066	0.0201	-0.016	0.0124	-0.0387	-0.0064	0.0223	16.2507	-50.9156	65.2083
18	0.9294	-0.9114	-0.3232	1.002	0.5224	0.571	0.0123	-0.0642	0.0911	0.0581	-0.0065	0.0035	0.0038	-0.0462	-0.0058	-0.0237	-0.0148	-0.0324	-0.0119	0.0097	0.005	2.1391	-49.8537	69.3267
19	0.5238	0.2868	-0.3267	0.3845	-0.0096	0.0015	0.0032	-0.0206	-0.0214	0.0178	-0.0321	0.0344	-0.0065	-0.0541	0.0288	-0.0595	-0.0382	0.0181	0.0168	0.0178	0.0142	-6.9606	-53.5392	62.1678
20	0.0464	-0.1647	0.02	0.5147	-0.7632	0.7204	-0.003	0.0053	-0.0015	-0.0193	0.0042	-0.004	0.0169	-0.0023	-0.0012	0.0395	-0.0055	0.0226	-0.0033	0.0381	-0.0008	1.6871	-40.3227	44.8328
21	0.1403	1.0043	-0.374	0.7475	-0.3838	1.4134	0.0249	0.0084	0.029	-0.0304	-0.0237	0.0035	-0.0479	-0.058	-0.0012	-0.0225	0.0458	-0.0039	-0.0361	0.0072	0.0116	-9.1717	-42.8334	53.6296
22	0.3186	0.2468	0.5917	0.2643	-0.2334	1.5823	0.0165	-0.0367	0.0004	0.0706	0.0106	-0.0015	0.0098	-0.0648	-0.027	-0.036	-0.0387	-0.0128	0.0493	0.0214	-0.021	0.9542	-56.4335	62.7514
23	0.6568	-0.3909	0.04	0.3743	0.3346	0.5868	0.0066	0.0398	0.0014	0.0442	0.0179	-0.0279	0.0509	0.0537	-0.0245	-0.0256	0.0136	-0.0233	-0.0138	-0.0088	-0.0039	12.6188	-62.284	65.714
24	0.5393	0.525	-0.4162	0.0895	-0.3706	0.1753	-0.0022	-0.0011	0.0028	0.0231	0.0017	0.0133	0.0171	0.0035	0.0005	-0.0309	0.0079	0.0045	0.0314	0.0467	0.0124	-3.6048	-74.4552	72.6305
25	0.0171	0.1407	-0.1794	0.0454	0.2249	0.2767	0.0013	0.0133	0.0034	-0.0174	-0.008	0.0087	-0.0354	-0.0489	0.0067	0.0015	0.0028	0.0218	-0.0014	-0.0345	-0.015	-20.2745	-48.7588	26.3098
26	0.5295	-0.9232	0.9003	0.9164	0.9902	0.9341	0.0076	-0.0676	-0.0524	0.0459	0.0481	0.0382	0.0609	-0.0359	-0.0558	0.0446	-0.1082	0.048	-0.0346	0.0549	-0.0311	-18.4135	-68.6866	26.4967
27	0.0633	0.239	0.6016	0.397	0.2687	0.6056	-0.0035	-0.009	-0.0066	0.0068	0.008	-0.0218	0.0076	0.0113	-0.0044	0.0209	-0.0414	-0.0163	0.0585	0.0341	-0.0873	-6.5438	-67.6838	25.9778
28	0.6154	0.0106	-0.0441	0.7541	-0.2263	0.0399	-0.0032	-0.0103	-0.0149	-0.0108	0.003	-0.0072	0.0129	0.0168	0.0002	0.0476	0.0128	-0.0183	-0.0354	-0.0058	0.0114	-5.9955	-72.5906	18.8508
29	0.866	-0.1377	-0.2592	0.1392	0.3125	1.4822	0.0116	-0.0272	-0.0249	0.0313	-0.0403	0.0784	0.0739	-0.016	0.0287	-0.0109	-0.0517	0.0047	0.014	0.0245	-0.052	-18.6024	-65.8034	20.0623
30	0	-0.2491	-1.1896	0.8934	0.4511	1.3696	-0.0093	-0.0261	0.0333	-0.0149	-0.0187	-0.0284	-0.0243	-0.0612	0.028	0.0154	-0.0646	-0.0012	0.0014	0.003	-0.0447	-15.2031	-49.218	21.5072
31	0.6022	-0.2893	-0.5836	0.0715	-0.1401	0.1893	0.0012	0.0206	0.0096	0.0001	-0.0118	-0.0104	-0.0178	0.0326	0.0106	-0.0165	-0.0056	0.0122	0.0844	-0.0299	-0.0685	1.5659	-58.9318	3.3294
32	0.5878	-0.2624	0.2868	0.001	-0.4485	1.8163	-0.0114	0.044	-0.0253	-0.0062	-0.0173	-0.015	-0.0173	-0.0171	0.0287	0.012	-0.0022	0.0604	-0.0219	0.0164	-0.0232	-11.049	-61.2481	-0.5774
33	1.0974	0.5438	1.0872	0.0602	-1.2263	0.9219	-0.0073	0.0338	0.0164	-0.0326	-0.0066	0.0215	-0.069	-0.0811	0.0138	-0.0598	0.0292	-0.0005	0.0112	-0.0241	-0.0075	-20.9229	-59.5709	3.4615
34	0.1563	0.3167	-0.2304	0.9957	1.1553	0.1548	0.0059	0.0292	-0.0424	-0.0055	-0.0008	-0.0385	0.0661	0.0118	-0.0051	0.0856	-0.089	-0.0377	-0.0495	-0.025	-0.0171	-18.7405	-81.2509	4.5672
35	0.4644	-0.3843	-0.3333	0.6082	-0.1459	1.9769	-0.0054	-0.0009	-0.0444	-0.0175	0.0057	0.0129	-0.0697	0.0541	-0.0003	-0.0471	-0.0119	0.0199	-0.0286	0.0108	-0.0336	-10.8113	-61.6931	7.2792
36	0.2713	-0.0033	0.0241	0.7516	-0.1203	0.0602	-0.0065	-0.0016	0.0031	-0.0062	0.0033	0.0056	-0.0317	-0.0379	0.0032	0.0538	-0.0723	-0.0015	-0.0317	0.0159	-0.0168	-12.8752	-43.7452	16.9329
37	0	-0.3818	0.5173	0	0.1567	0.1888	0.0023	-0.0302	0.0119	0.0014	-0.0148	0.013	0.039	-0.0292	0.0125	-0.0372	-0.0152	0.0199	0.0432	-0.0499	-0.0198	-20.263	-25.5813	59.0141
38	0.489	1.2822	-0.9913	0.0237	0.5545	1.4026	0.0095	0.0818	0.047	-0.0074	0.0246	0.0523	-0.0363	-0.0355	-0.034	0.0157	0.11	-0.0616	-0.0055	0.0364	-0.0391	-19.247	-6.673	59.9783
39	0.0137	0.1023	-0.2386	0.9515	0.8587	0.4803	-0.0037	0.0101	0.0301	-0.0349	0.0046	0.0123	-0.0197	0.027	-0.0009	0.0522	0.0383	-0.0018	0.0201	0.0614	-0.0854	-8.8776	-4.9923	57.0671
40	0.8879	-0.084	0.2315	0.672	-0.0754	0.0888	-0.0052	0.0039	0.005	0.0035	0.0077	0	-0.0156	0.013	-0.0024	0.0399	0.0114	0.0227	-0.0358	0.0147	0.0179	-6.0323	-1.6802	66.3932
41	0.8821	0.1162	0.6182	0.0449	0.8409	1.8876	0.0095	0.0576	-0.0261	-0.0553	-0.0388	0.1036	-0.1118	-0.0431	0.0294	-0.0312	0.0575	-0.0123	0.0154	0.0252	-0.0343	-19.196	-9.2163	65.0346
42	0.3048	-0.1293	-0.3734	0.2681	-0.3607	0.3711	-0.0123	-0.0083	-0.0248	-0.0203	0.0154	-0.0221	0.0446	0.0123	-0.0031	0.0394	0.0792	-0.006	-0.0179	-0.0129	-0.0437	-8.6438	-26.8177	67.1921
43	0.1084	0.1273	0.457	0.0255	-0.1073	0.2589	0.0022	-0.0206	0.0124	0.0015	0.0026	0.0024	0.0139	0.0111	-0.0049	-0.0165	0.0158	-0.0171	0.075	0.0083	-0.0592	0.587	-12.4788	83.1746
44	0.8064	-0.0859	-0.0652	0	-0.8254	1.8281	-0.0108	-0.1028	-0.0001	0.015	-0.0367	-0.0455	-0.0038	-0.0491	0.0475	-0.0005	-0.0063	-0.0473	-0.03	-0.0134	-0.0331	-12.8187	-13.1382	86.8134
45	1.0733	-1.0421	-1.1428	0.0019	0.4465	1.8427	0.0046	-0.0199	0.0025	0.0254	0.0054	0.0058	0.0363	-0.0957	-0.01	-0.045	-0.001	-0.0048	-0.0319	-0.0224	0.0138	-20.8672	-11.5964	80.3494
46	0.0864	0.1533	0.0326	0.1381	0.0678	0	-0.0012	-0.0053	0.0104	-0.0021	0.0006	-0.0003	-0.0066	-0.0036	0.0006	0.0251	-0.0486	0.0025	-0.0231	0.0197	0.0142	-13.4479	10.6676	77.8041
47	1.2389	-0.306	-0.2338	1.1946	0.2405	2.6302	0.0036	-0.0645	0.017	0.0471	0.0006	-0.0242	-0.0831	-0.0152	-0.0043	-0.0676	-0.0001	-0.0121	-0.0466	0.0056	-0.0633	-12.7922	-9.9441	78.521
48	0.1483	0.1799	-0.2337	0.1362	0.8802	0.053	-0.0029	-0.0126	-0.0025	-0.0142	0.0047	0.0066	0.0018	-0.0286	-0.0018	0.0209	0.0258	0.003	-0.0058	0.0031	-0.0084	-15.0875	-31.6382	68.2016

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	{A\|0 - 38}	A	0 - 38
2	X-RAY DIFFRACTION	2	{A\|39 - 67}	A	39 - 67
3	X-RAY DIFFRACTION	3	{A\|68 - 73}	A	68 - 73
4	X-RAY DIFFRACTION	4	{A\|74 - 120}	A	74 - 120
5	X-RAY DIFFRACTION	5	{A\|121 - 134}	A	121 - 134
6	X-RAY DIFFRACTION	6	{A\|135 - 144}	A	135 - 144
7	X-RAY DIFFRACTION	7	{A\|145 - 178}	A	145 - 178
8	X-RAY DIFFRACTION	8	{A\|179 - 193}	A	179 - 193
9	X-RAY DIFFRACTION	9	{A\|194 - 226}	A	194 - 226
10	X-RAY DIFFRACTION	10	{A\|227 - 268}	A	227 - 268
11	X-RAY DIFFRACTION	11	{A\|269 - 280}	A	269 - 280
12	X-RAY DIFFRACTION	12	{A\|281 - 299}	A	281 - 299
13	X-RAY DIFFRACTION	13	{B\|0 - 38}	B	0 - 38
14	X-RAY DIFFRACTION	14	{B\|39 - 59}	B	39 - 59
15	X-RAY DIFFRACTION	15	{B\|60 - 120}	B	60 - 120
16	X-RAY DIFFRACTION	16	{B\|121 - 134}	B	121 - 134
17	X-RAY DIFFRACTION	17	{B\|135 - 144}	B	135 - 144
18	X-RAY DIFFRACTION	18	{B\|145 - 178}	B	145 - 178
19	X-RAY DIFFRACTION	19	{B\|179 - 193}	B	179 - 193
20	X-RAY DIFFRACTION	20	{B\|194 - 204}	B	194 - 204
21	X-RAY DIFFRACTION	21	{B\|205 - 230}	B	205 - 230
22	X-RAY DIFFRACTION	22	{B\|231 - 253}	B	231 - 253
23	X-RAY DIFFRACTION	23	{B\|254 - 286}	B	254 - 286
24	X-RAY DIFFRACTION	24	{B\|287 - 299}	B	287 - 299
25	X-RAY DIFFRACTION	25	{C\|-2 - 10}	C	-2 - 10
26	X-RAY DIFFRACTION	26	{C\|11 - 45}	C	11 - 45
27	X-RAY DIFFRACTION	27	{C\|46 - 59}	C	46 - 59
28	X-RAY DIFFRACTION	28	{C\|60 - 70}	C	60 - 70
29	X-RAY DIFFRACTION	29	{C\|71 - 114}	C	71 - 114
30	X-RAY DIFFRACTION	30	{C\|115 - 131}	C	115 - 131
31	X-RAY DIFFRACTION	31	{C\|132 - 143}	C	132 - 143
32	X-RAY DIFFRACTION	32	{C\|144 - 167}	C	144 - 167
33	X-RAY DIFFRACTION	33	{C\|168 - 191}	C	168 - 191
34	X-RAY DIFFRACTION	34	{C\|192 - 221}	C	192 - 221
35	X-RAY DIFFRACTION	35	{C\|222 - 280}	C	222 - 280
36	X-RAY DIFFRACTION	36	{C\|281 - 299}	C	281 - 299
37	X-RAY DIFFRACTION	37	{D\|-2 - 10}	D	-2 - 10
38	X-RAY DIFFRACTION	38	{D\|11 - 39}	D	11 - 39
39	X-RAY DIFFRACTION	39	{D\|40 - 59}	D	40 - 59
40	X-RAY DIFFRACTION	40	{D\|60 - 70}	D	60 - 70
41	X-RAY DIFFRACTION	41	{D\|71 - 119}	D	71 - 119
42	X-RAY DIFFRACTION	42	{D\|120 - 134}	D	120 - 134
43	X-RAY DIFFRACTION	43	{D\|135 - 145}	D	135 - 145
44	X-RAY DIFFRACTION	44	{D\|146 - 173}	D	146 - 173
45	X-RAY DIFFRACTION	45	{D\|174 - 195}	D	174 - 195
46	X-RAY DIFFRACTION	46	{D\|196 - 205}	D	196 - 205
47	X-RAY DIFFRACTION	47	{D\|206 - 282}	D	206 - 282
48	X-RAY DIFFRACTION	48	{D\|283 - 299}	D	283 - 299

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