PDB-3e6q: Putative 5-carboxymethyl-2-hydroxymuconate isomerase from Pseudom...

ID or keywords:

Entry

Database: PDB / ID: 3e6q

Title

Putative 5-carboxymethyl-2-hydroxymuconate isomerase from Pseudomonas aeruginosa.

Components

putative 5-carboxymethyl-2-hydroxymuconate isomerase

Keywords

ISOMERASE /

structural genomics / APC7683 / PSI-2 /

Protein Structure Initiative / Midwest Center for Structural Genomics / MCSG

Function / homology

Function and homology information

5-carboxymethyl-2-hydroxymuconate delta-isomerase activity / :
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

SAD / Resolution: 1.75 Å

Authors

Osipiuk, J. / Xu, X. / Cui, H. / Savchenko, A. / Edwards, A.M. / Joachimiak, A. / Midwest Center for Structural Genomics (MCSG)

Citation

Journal: To be Published
Title: X-ray crystal structure of putative 5-carboxymethyl-2-hydroxymuconate isomerase from Pseudomonas aeruginosa.
Authors: Osipiuk, J. / Xu, X. / Cui, H. / Savchenko, A. / Edwards, A.M. / Joachimiak, A.

History

Deposition	Aug 15, 2008	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Aug 26, 2008	Provider: repository / Type: Initial release
Revision 1.1	Jul 13, 2011	Group: Advisory / Refinement description / Version format compliance
Revision 1.2	Oct 25, 2017	Group: Refinement description / Category: software Item: _software.classification / _software.contact_author ..._software.classification / _software.contact_author / _software.contact_author_email / _software.date / _software.language / _software.location / _software.name / _software.type / _software.version
Revision 1.3	May 13, 2020	Group: Database references / Derived calculations / Structure summary Category: audit_author / citation_author / struct_conn Item: _audit_author.name / _citation_author.name / _struct_conn.pdbx_leaving_atom_flag

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	3e6q.cif.gz	363.8 KB	Display	PDBx/mmCIF format
PDB format	pdb3e6q.ent.gz	312.1 KB	Display	PDB format
PDBx/mmJSON format	3e6q.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/e6/3e6q ftp://data.pdbj.org/pub/pdb/validation_reports/e6/3e6q	HTTPS FTP

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Related structure data

Similar structure data	1p19-1 1p18-d 4hhz-2 4rhx-2 1sq9-d 1i0l-d 1i0i-d 6tr7-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
Other databases	TargetDB: APC7683

Similar structure data

Other databases

TargetDB: APC7683

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#134 - Feb 2011 Integrin similarity (1) #172 - Apr 2014 RecA and Rad51 similarity (1) #194 - Feb 2016 Designer Insulins similarity (1) #234 - Jun 2019 MDM2 and Cancer similarity (1) #259 - Jul 2021 Designed Proteins and Citizen Science similarity (1)

Deposited unit

A: putative 5-carboxymethyl-2-hydroxymuconate isomerase

B: putative 5-carboxymethyl-2-hydroxymuconate isomerase

C: putative 5-carboxymethyl-2-hydroxymuconate isomerase

D: putative 5-carboxymethyl-2-hydroxymuconate isomerase

E: putative 5-carboxymethyl-2-hydroxymuconate isomerase

F: putative 5-carboxymethyl-2-hydroxymuconate isomerase

G: putative 5-carboxymethyl-2-hydroxymuconate isomerase

H: putative 5-carboxymethyl-2-hydroxymuconate isomerase

I: putative 5-carboxymethyl-2-hydroxymuconate isomerase

J: putative 5-carboxymethyl-2-hydroxymuconate isomerase

K: putative 5-carboxymethyl-2-hydroxymuconate isomerase

L: putative 5-carboxymethyl-2-hydroxymuconate isomerase

hetero molecules

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

1

A: putative 5-carboxymethyl-2-hydroxymuconate isomerase

B: putative 5-carboxymethyl-2-hydroxymuconate isomerase

C: putative 5-carboxymethyl-2-hydroxymuconate isomerase

hetero molecules

defined by author&software
48.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

D: putative 5-carboxymethyl-2-hydroxymuconate isomerase

E: putative 5-carboxymethyl-2-hydroxymuconate isomerase

F: putative 5-carboxymethyl-2-hydroxymuconate isomerase

hetero molecules

defined by author&software
48.2 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

3

G: putative 5-carboxymethyl-2-hydroxymuconate isomerase

H: putative 5-carboxymethyl-2-hydroxymuconate isomerase

I: putative 5-carboxymethyl-2-hydroxymuconate isomerase

hetero molecules

defined by author&software
48.4 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

4

J: putative 5-carboxymethyl-2-hydroxymuconate isomerase

K: putative 5-carboxymethyl-2-hydroxymuconate isomerase

L: putative 5-carboxymethyl-2-hydroxymuconate isomerase

hetero molecules

defined by author&software
48.3 kDa, 3 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	172.796, 145.243, 122.252
Angle α, β, γ (deg.)	90.000, 134.910, 90.000
Int Tables number	5
Space group name H-M	C121

Details

authors state that the biological unit is putative trimer

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Protein , 1 types, 12 molecules ABCDEFGHIJKL

#1: Protein	putative 5-carboxymethyl-2-hydroxymuconate isomerase Mass: 15878.224 Da / Num. of mol.: 12 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (bacteria) / Strain: PAO1 / Gene: PA1966 / Plasmid: pET15b modified / Production host: Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9I2D8

#1: Protein

putative 5-carboxymethyl-2-hydroxymuconate isomerase

Mass: 15878.224 Da / Num. of mol.: 12
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Pseudomonas aeruginosa (bacteria) / Strain: PAO1 / Gene: PA1966 / Plasmid: pET15b modified / Production host:

Escherichia coli (E. coli) / Strain (production host): BL21(DE3) / References: UniProt: Q9I2D8

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Non-polymers , 7 types, 1910 molecules

#2: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL / Ethylene glycol Mass: 62.068 Da / Num. of mol.: 17 / Source method: obtained synthetically / Formula: C₂H₆O₂
#3: Chemical	ChemComp-FMT / FORMIC ACID / Formic acid Mass: 46.025 Da / Num. of mol.: 15 / Source method: obtained synthetically / Formula: CH₂O₂
#4: Chemical	ChemComp-ACT / ACETATE ION / Acetate Mass: 59.044 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₂H₃O₂
#5: Chemical	ChemComp-NA / SODIUM ION Mass: 22.990 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Na
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL / Glycerol Mass: 92.094 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Chemical	ChemComp-IMD / IMIDAZOLE / Imidazole Mass: 69.085 Da / Num. of mol.: 2 / Source method: obtained synthetically / Formula: C₃H₅N₂
#8: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 1863 / 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: 2.85 Å³/Da / Density % sol: 56.86 %
Crystal grow	Temperature: 294 K / Method: vapor diffusion, hanging drop / pH: 4.6 Details: 0.1 M sodium acetate, 3.5 M sodium formate, pH 4.6, VAPOR DIFFUSION, HANGING DROP, temperature 294K

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: SYNCHROTRON / Site: APS / Beamline: 19-ID / Wavelength: 0.9792 Å
Detector	Type: ADSC QUANTUM 315 / Detector: CCD / Date: Apr 22, 2008
Radiation	Monochromator: double crystal monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9792 Å / Relative weight: 1
Reflection	Resolution: 1.75→45 Å / Num. all: 213832 / Num. obs: 213832 / % possible obs: 99.9 % / Observed criterion σ(F): 0 / Observed criterion σ(I): 0 / Redundancy: 7.6 % / B_iso Wilson estimate: 29.2 Å² / R_merge(I) obs: 0.11 / Χ²: 1.799 / Net I/σ(I): 24.6
Reflection shell	Resolution: 1.75→1.78 Å / Redundancy: 6.3 % / R_merge(I) obs: 0.862 / Mean I/σ(I) obs: 1.96 / Num. unique all: 10486 / Χ²: 1.016 / % possible all: 98.4

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Processing

Software

Name	Version	Classification
DENZO		data reduction
SCALEPACK		data scaling
REFMAC		refinement
PDB_EXTRACT	3.006	data extraction
SBC-Collect		data collection
SHELXD		phasing
MLPHARE		phasing
DM		phasing
SOLVE		phasing
RESOLVE		phasing
HKL-3000		phasing

Refinement

Method to determine structure:

SAD / Resolution: 1.75→45 Å / Cor.coef. F_o:F_c: 0.975 / Cor.coef. F_o:F_c free: 0.966 / WR_factor R_free: 0.19 / WR_factor R_work: 0.176 / Occupancy max: 1 / Occupancy min: 0.3 / FOM work R set: 0.923 / SU B: 3.033 / SU ML: 0.05 / SU R Cruickshank DPI: 0.103 / SU R_free: 0.093 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / σ(I): 0 / ESU R: 0.076 / ESU R Free: 0.078 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.164	10707	5 %	RANDOM
R_work	0.136	-	-	-
all	0.137	213261	-	-
obs	0.137	213261	99.41 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK

Displacement parameters

B_iso max: 84.3 Å² / B_iso mean: 22.368 Å² / B_iso min: 8.66 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	0.58 Å²	0 Å²	0.57 Å²
2-	-	-0.39 Å²	0 Å²
3-	-	-	0.62 Å²

Refinement step

Cycle: LAST / Resolution: 1.75→45 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	11406	0	177	1863	13446

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.017	0.022	12716
X-RAY DIFFRACTION	r_bond_other_d	0.002	0.02	8696
X-RAY DIFFRACTION	r_angle_refined_deg	1.586	1.975	17316
X-RAY DIFFRACTION	r_angle_other_deg	1.074	3	21203
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.163	5	1779
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	32.803	23.896	652
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	12.808	15	2178
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	14.074	15	137
X-RAY DIFFRACTION	r_chiral_restr	0.108	0.2	1951
X-RAY DIFFRACTION	r_gen_planes_refined	0.007	0.02	14854
X-RAY DIFFRACTION	r_gen_planes_other	0.002	0.02	2701
X-RAY DIFFRACTION	r_nbd_refined	0.229	0.2	2387
X-RAY DIFFRACTION	r_nbd_other	0.23	0.2	10061
X-RAY DIFFRACTION	r_nbtor_refined	0.173	0.2	5903
X-RAY DIFFRACTION	r_nbtor_other	0.088	0.2	7158
X-RAY DIFFRACTION	r_xyhbond_nbd_refined	0.22	0.2	1519
X-RAY DIFFRACTION	r_symmetry_vdw_refined	0.152	0.2	20
X-RAY DIFFRACTION	r_symmetry_vdw_other	0.258	0.2	85
X-RAY DIFFRACTION	r_symmetry_hbond_refined	0.183	0.2	65
X-RAY DIFFRACTION	r_mcbond_it	0.938	1.5	7999
X-RAY DIFFRACTION	r_mcbond_other	0.306	1.5	3323
X-RAY DIFFRACTION	r_mcangle_it	1.595	2	12727
X-RAY DIFFRACTION	r_scbond_it	2.515	3	4769
X-RAY DIFFRACTION	r_scangle_it	4.063	4.5	4452

LS refinement shell

Resolution: 1.749→1.794 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.261	755	-
R_work	0.213	14230	-
all	-	14985	-
obs	-	14985	94.76 %

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	1.2721	-0.5681	0.218	1.3741	-0.5699	0.2797	-0.0187	0.1686	-0.0208	-0.1489	-0.0076	0.0048	-0.0009	-0.0652	0.0263	-0.0356	0.0043	-0.0016	-0.0188	-0.0212	-0.0285	74.4647	-34.7822	31.378
2	0.0043	-0.0207	0.0094	0.1001	-0.0456	0.0208	-0.0201	0.0317	-0.0616	-0.017	0.0113	0.0008	0.0257	-0.0065	0.0088	-0.0381	0.0169	-0.022	-0.0126	-0.0083	-0.0307	72.2837	-30.2742	36.4971
3	1.0902	0.0257	0.2498	0.0168	0.0319	0.0989	-0.0524	0.0705	-0.1123	0.0346	0.0259	0.0174	0.0468	-0.124	0.0265	-0.0434	0.0036	-0.0178	-0.0448	0.0096	-0.0291	69.0198	-37.2196	41.5028
4	0.2936	-0.1674	0.0828	0.5705	-0.2292	0.0931	0.0072	0.0461	-0.021	-0.0391	0.0395	0.0288	0.0745	0.0253	-0.0467	-0.0353	0.0176	-0.0104	-0.0276	0.0061	-0.0381	69.7518	-23.6451	36.3192
5	14.1012	-0.9572	-2.0762	18.0325	5.0967	17.3504	-0.2388	0.5545	-0.7172	-0.8991	0.1174	-0.156	0.3975	0.7825	0.1214	0.0403	0.0007	-0.0336	0.035	-0.0127	-0.0764	74.9974	-23.0944	12.894
6	1.4024	-0.4928	0.5143	0.8394	0.3828	0.6653	0.047	0.0148	-0.0575	0.0708	0.0426	-0.0047	0.041	-0.0875	-0.0897	-0.0459	0.0193	-0.0088	-0.0588	-0.0017	-0.0166	85.9892	-23.7384	47.8588
7	0.0738	0.085	0.0127	0.2345	-0.045	0.0283	-0.0111	0.025	0.0581	-0.0445	0.0309	-0.097	0.0162	0.0471	-0.0198	-0.0492	0.0124	0.0113	-0.0392	0.0002	-0.0204	82.9855	-17.9915	45.2598
8	2.8149	0.5023	-0.7631	0.6159	0.1188	0.8593	0.0372	0.0524	0.2219	-0.0602	0.0575	-0.0617	-0.0475	0.035	-0.0947	-0.0549	0.0038	-0.0064	-0.0669	-0.0039	-0.0016	91.0347	-12.2737	47.4212
9	0.5279	-0.2386	0.0821	0.1078	-0.0371	0.0128	-0.0347	0.0633	-0.0253	-0.0148	0.0349	-0.165	-0.0359	0.0113	-0.0002	-0.0422	0.01	-0.0075	-0.0431	-0.0042	-0.0272	74.6665	-17.5078	43.4572
10	13.9674	-3.5896	-0.5851	19.9762	6.6938	6.2161	-0.2887	-0.7933	-0.6047	0.4694	0.682	-0.4144	0.5804	-0.2332	-0.3933	-0.0939	-0.0254	0.0012	-0.0509	0.048	-0.0217	71.1917	-39.2643	49.618
11	0.7589	-0.4707	-0.4297	1.0945	-0.3665	0.9899	0.0343	0.0307	0.0301	-0.0693	-0.0206	-0.1246	-0.0548	0.0758	-0.0138	-0.0331	0.0115	0.0212	-0.0069	-0.0017	-0.0054	87.0724	-16.3279	26.0195
12	0.0067	-0.0027	-0.0434	0.0011	0.0177	0.2821	0.0502	0.1153	-0.0611	-0.0858	-0.0388	-0.0306	-0.0054	-0.0514	-0.0114	-0.009	0.0194	0.0091	-0.0279	-0.0178	-0.0064	80.5123	-17.4494	26.6702
13	0.2409	-0.3077	0.1052	0.4915	-0.3276	0.425	-0.0022	0.1647	-0.0123	-0.1419	0.0117	-0.0712	0.025	-0.0419	-0.0094	0.0091	0.0056	0.0218	0.0019	-0.0228	-0.0463	77.8007	-17.0415	18.3991
14	0.1527	0.034	-0.098	0.0075	-0.0218	0.0629	0.0852	0.1502	-0.0111	-0.0583	0.0514	-0.1204	0.0188	0.0293	-0.1366	-0.0107	0.0164	0.0084	-0.0341	-0.0077	-0.0346	76.1714	-12.859	33.7659
15	32.0142	3.5479	-7.6485	18.4695	-0.9696	33.3898	0.6493	-0.4348	-0.014	0.1434	-0.5513	-1.391	0.0801	1.8814	-0.098	-0.0441	-0.0305	-0.0333	-0.0298	-0.0294	0.059	96.1466	-7.0603	44.8332
16	6.7788	-1.83	0.9209	0.9192	-1.2033	2.2685	-0.2897	-0.0819	-0.206	0.1554	0.141	0.3288	-0.1177	-0.589	0.1487	0.0092	0.0224	-0.0482	0.1213	-0.0784	0.0606	56.9348	32.9579	30.8874
17	0.163	-0.3225	0.0929	0.6931	-0.1671	0.058	-0.0113	0.0033	-0.1039	-0.2326	-0.0423	-0.0318	-0.019	0.0383	0.0536	0.0204	0.0122	-0.0358	0.0024	-0.0013	-0.0207	70.8091	28.8688	20.9308
18	0.3259	-0.5689	-0.1357	1.0062	0.1556	0.5677	-0.0847	0.1082	-0.1066	-0.0797	-0.0651	0.0988	0.0694	-0.0904	0.1497	-0.021	-0.0074	-0.0006	-0.023	-0.0347	0.0286	71.6576	21.05	28.4166
19	5.1123	-1.2076	-1.1316	1.8304	0.9047	1.1146	0.106	0.0412	-0.1855	-0.3272	-0.2315	0.1292	0.0403	-0.0302	0.1255	0.0453	0.0242	-0.0207	0.0019	-0.0118	-0.0477	72.6941	20.1334	18.4429
20	0.5591	-0.7524	-1.1647	1.1107	1.5656	2.4263	-0.0846	0.1582	-0.0631	-0.0241	-0.1085	0.1621	0.219	-0.2045	0.1931	-0.0311	-0.0205	-0.0025	0.0007	-0.041	0.0492	64.0365	21.6325	32.265
21	17.52	4.2059	-2.4661	13.7881	-4.2731	24.8567	0.0472	0.0942	1.9391	0.0133	-0.2511	0.5217	-2.0488	0.4069	0.204	0.0302	0.0548	-0.0446	0.0363	-0.0243	0.1207	59.7598	46.5969	37.5538
22	0.8718	0.0099	0.207	2.6847	1.5086	2.0429	0.0193	0.0314	-0.0349	0.0905	0.0147	-0.0724	0.2838	0.0706	-0.034	0.0097	0.0127	0.0175	-0.0451	0.018	-0.0183	82.8472	15.1683	37.4779
23	0.4285	-0.8251	-0.424	1.5887	0.8164	0.4195	-0.091	-0.0699	-0.003	0.2133	0.0441	-0.061	0.2235	0.1265	0.0468	0.035	0.008	0.0031	-0.0598	-0.0011	-0.0254	80.6615	17.578	40.8734
24	0.3036	-0.0049	0.5031	1.4233	1.4168	2.26	-0.0305	-0.0978	-0.0948	0.1707	-0.1018	0.1263	0.2783	-0.1644	0.1323	0.0428	-0.0392	0.0422	-0.0086	-0.0143	0.0231	73.3182	14.5915	42.8487
25	1.9504	1.2002	0.459	2.9742	1.6417	1.8269	-0.1445	-0.157	0.0103	0.4167	0.0001	0.0421	0.4549	0.031	0.1444	0.1118	0.0267	0.0241	-0.0535	0.0085	0.0055	79.2884	11.8239	48.6394
26	0.4159	0.1141	1.2882	1.0962	1.0154	4.4018	0.002	-0.0031	-0.0583	-0.0007	-0.0796	0.109	0.352	0.171	0.0776	0.0047	-0.0083	0.0181	-0.03	-0.0268	0.0217	71.8748	13.8712	32.2149
27	7.7981	-0.6221	-15.7082	6.4927	7.4838	37.6674	-0.1399	-0.8304	-0.3805	0.1317	0.1656	-0.635	1.2366	0.7766	-0.0257	0.1462	0.0267	0.0866	0.0708	0.0548	0.136	71.8522	16.6207	62.3547
28	0.4416	-0.6022	0.2311	1.3595	0.1756	0.5679	-0.0273	-0.0431	-0.0048	-0.1305	0.0152	0.177	0.2037	-0.0279	0.0121	-0.0846	-0.0033	0.0029	-0.0318	-0.0072	-0.0167	71.4246	36.5992	43.0916
29	8.2818	2.6923	-1.0161	1.4455	-0.2608	0.1331	0.0556	-0.0673	0.4191	-0.0827	0.1192	0.2483	0.1289	-0.2255	-0.1749	-0.0564	0.0155	0.0078	-0.0684	-0.0225	-0.0395	72.3162	38.93	50.7808
30	0.0005	-0.0168	-0.0128	0.5412	0.4131	0.3153	-0.0577	0.0606	0.0175	-0.0057	-0.0565	0.1484	0.126	-0.0698	0.1142	-0.0498	-0.0185	0.0049	-0.0048	-0.0016	-0.0092	66.4328	30.5572	43.8313
31	0.2772	0.0898	-0.2698	0.7334	0.1107	0.3184	-0.0404	0.0653	-0.0628	-0.0348	-0.0223	0.2298	0.1027	-0.1482	0.0627	-0.0603	-0.0091	-0.0079	-0.0243	-0.0213	0.0078	62.615	34.305	41.9332
32	5.9702	-1.7023	-2.2141	2.4932	-0.9442	2.0574	-0.2488	-0.3627	0.1861	0.4818	0.0387	-0.1882	0.163	0.2119	0.21	0.1216	0.0138	0.0337	-0.0573	0.0263	-0.0233	76.0788	14.5244	54.1821
33	1.0665	0.1188	-0.1098	0.858	-0.2322	1.5091	-0.0381	0.0627	0.0508	0.0032	0.0089	0.1754	-0.0395	-0.1168	0.0292	-0.0162	0.0133	-0.0151	-0.0118	0.0169	0.0037	22.0075	30.143	5.9043
34	0.1597	0.066	-0.0764	0.0393	-0.035	0.0375	-0.0313	0.0978	-0.0306	-0.0689	0.0165	0.1008	0.066	-0.0762	0.0148	0.0125	0.0005	-0.0028	-0.0084	0.0006	-0.0344	26.1532	25.0256	7.0704
35	0.2352	0.0786	-0.1838	0.2749	-0.2369	0.2676	-0.0312	0.1551	-0.1469	-0.0461	-0.0136	0.2017	-0.0274	-0.0205	0.0449	-0.0015	-0.0243	-0.0128	0.031	-0.0402	0.0013	21.3864	18.2329	4.4663
36	0.0626	0.0657	-0.0177	0.069	-0.0185	0.005	-0.0269	0.0468	-0.0391	-0.0736	-0.0751	0.157	-0.0281	-0.0893	0.102	0.0055	0.0038	0.0063	-0.0146	-0.0001	-0.0309	30.838	24.0639	14.6695
37	6.2102	8.413	-0.3416	12.5409	-4.9873	17.9192	-0.1944	-0.2766	1.0094	-0.0197	0.3695	0.8062	-0.8217	-0.7677	-0.175	-0.0115	0.0317	0.0047	-0.0224	-0.0351	-0.0302	26.6332	45.7509	20.6344
38	1.1374	0.3934	-0.6904	1.8945	-1.1495	0.8908	-0.0315	0.0496	-0.1021	0.0019	-0.0069	0.0498	0.1406	-0.0919	0.0385	-0.0003	-0.003	-0.0014	-0.0293	0.0013	-0.0662	41.1751	23.1144	-3.3993
39	0.3516	0.232	-0.2134	0.4906	-0.0136	0.1773	-0.0193	-0.0068	-0.0347	0.0165	-0.0529	-0.0118	0.0195	0.0131	0.0722	0.001	-0.0082	-0.0071	-0.0436	0.0166	-0.0462	43.5207	25.2943	1.1258
40	3.7494	-1.8386	-0.3294	1.4835	0.6384	0.4196	-0.124	-0.2878	-0.3084	-0.1162	-0.0797	0.3277	0.0855	0.2819	0.2036	-0.0305	0.0306	0.0328	-0.0412	0.0383	0.0073	47.9509	12.743	9.1434
41	0.0112	-0.0346	0.0148	0.1278	-0.095	0.1344	-0.0555	-0.0227	-0.0141	-0.0019	-0.003	-0.0179	0.0399	0.0361	0.0586	-0.0099	-0.0207	0.0169	-0.0185	0.0153	-0.041	45.5422	23.7514	4.889
42	13.389	-4.7323	-5.279	13.4583	-8.5334	14.5448	0.0532	1.0916	-0.0881	-0.9854	-0.1945	0.7594	0.7819	-1.1928	0.1414	0.0078	-0.0882	-0.0237	0.0133	-0.0415	0.017	22.0264	12.9692	-2.5557
43	0.1284	-0.126	0.3842	1.5798	-0.2105	1.1686	0.0474	0.0413	-0.0859	-0.017	-0.0192	-0.1022	-0.004	0.0873	-0.0283	-0.0212	-0.0037	-0.0059	-0.0355	0.0102	-0.0771	44.0718	41.3301	12.1713
44	0.7212	0.4594	-0.318	0.5113	-0.0584	0.2352	-0.0642	0.0214	0.0101	-0.0021	0.0352	0.1207	-0.0695	-0.0738	0.0291	-0.0102	0.0265	-0.0097	-0.0048	0.0262	-0.0377	31.0974	38.8512	9.0119
45	0.9043	-0.6985	-0.2828	1.1711	1.261	1.8096	-0.1049	-0.0824	-0.0235	0.0454	0.12	-0.0535	0.1253	0.0502	-0.0151	-0.0271	0.0208	-0.0195	-0.0221	0.0092	-0.0681	44.2612	31.9941	23.3283
46	0.0036	0.0741	0.0052	1.645	0.0149	0.0925	0.0309	-0.0089	-0.0239	0.0474	-0.0018	0.0631	-0.0128	-0.0171	-0.0291	-0.0082	0.019	0.0101	-0.0265	0.0098	-0.0585	33.5548	39.585	16.7892
47	1.7842	0.1984	-0.0047	4.5466	-0.7847	4.6086	-0.0111	0.1084	0.0955	-0.0361	-0.015	-0.225	-0.1989	0.1036	0.0261	-0.0719	0.0174	-0.0116	-0.0448	0.0185	-0.0363	55.1796	26.5872	6.8659
48	0.0466	0.4386	-0.4109	46.1653	-14.2473	6.1846	0.0143	-0.037	0.6765	-0.2692	-0.3003	-1.0301	-0.3302	0.3717	0.286	0.0849	-0.0311	-0.0017	0.0353	-0.0125	0.2348	49.4453	2.7793	6.9005
49	0.471	0.3406	-0.5946	1.0558	-0.7791	0.9011	0.1269	-0.0029	0.0642	0.0538	0.0112	0.0272	-0.002	-0.1498	-0.1381	-0.0048	0.0113	0.0142	-0.0307	0.0152	-0.0103	31.9655	-7.6253	4.3196
50	0.1054	-0.0735	0.2349	0.0513	-0.164	0.5237	0.0161	0.1202	0.0268	-0.124	0.0324	-0.0027	0.0851	-0.193	-0.0485	-0.0242	-0.0423	-0.0107	-0.0007	-0.0184	-0.011	21.0567	-23.8429	12.674
51	3.5474	-0.9814	-0.5729	0.3081	0.0329	0.5241	0.1176	-0.0985	0.4933	-0.0306	0.0115	-0.0618	-0.2338	-0.0352	-0.1291	0.036	-0.0183	0.0332	-0.0282	-0.0253	0.0382	35.5907	-3.7399	16.2018
52	0.3718	0.3378	0.3412	2.0678	0.7162	1.4515	0.1018	0.0958	0.1984	-0.0313	0.0339	0.0859	-0.1245	-0.1435	-0.1357	-0.0232	0.0201	0.0327	-0.0328	0.0335	0.0213	25.1695	-3.8709	11.5696
53	3.5485	0.3881	-0.3852	0.4784	-0.0541	0.0421	0.0174	0.1015	0.1567	-0.0538	0.0354	0.0148	-0.0849	-0.0926	-0.0527	0.0006	-0.0171	0.0102	-0.0488	-0.0087	-0.0228	39.1704	-8.4032	12.5744
54	1.4397	0.4141	-0.3505	0.4709	-0.1446	0.7346	-0.0028	-0.096	0.0657	0.0747	0.0546	0.0832	-0.028	-0.0684	-0.0518	-0.0222	-0.008	-0.0001	-0.0205	0.0017	-0.0472	27.8857	-22.8055	19.7541
55	0.8251	0.1232	-0.5374	0.0184	-0.0802	0.35	-0.0256	-0.0415	-0.0674	0.0139	0.0221	-0.0306	0.0429	0.0737	0.0035	-0.0317	0.0011	0.0025	-0.0348	-0.0178	-0.0331	32.3542	-25.5627	21.6769
56	1.806	-1.7646	-1.6938	2.8473	1.5456	2.2491	-0.2189	-0.1962	-0.1293	0.1126	0.1332	-0.0412	0.1745	0.1455	0.0857	-0.027	0.0156	0.0138	-0.0556	0.0104	-0.0206	36.0797	-33.3478	25.5519
57	0.2603	0.1403	-0.1921	0.0757	-0.1036	0.1417	0.1161	-0.0309	0.0186	-0.0422	-0.0531	0.0339	0.013	0.0691	-0.0631	-0.0127	-0.0032	0.0069	-0.0318	-0.0092	-0.0214	32.8797	-15.2167	23.7931
58	9.9559	-2.5485	-0.5564	30.0955	3.7958	19.7656	0.412	0.516	0.5169	-1.2098	-0.3617	1.5475	1.0385	-1.2496	-0.0503	0.0052	0.0208	-0.0257	-0.0122	0.0584	0.1315	13.8707	-10.9531	10.7847
59	0.9944	-0.1357	-0.3039	0.4174	0.2103	0.1643	-0.003	-0.2002	-0.0643	0.1488	0.1186	-0.0128	-0.1312	-0.149	-0.1156	-0.0167	-0.0254	-0.028	-0.0263	-0.0167	-0.0233	47.9253	-22.4646	16.0225
60	0.3168	-0.1681	-0.5085	0.0892	0.2698	0.8162	-0.0122	-0.1533	-0.0217	0.0353	0.0253	-0.0034	-0.0929	0.0315	-0.013	-0.0529	-0.0196	-0.0123	-0.0486	-0.0238	-0.0722	53.9142	-24.3297	4.8049
61	0.2591	0.0028	-0.1611	0	-0.0017	0.1002	0.0355	-0.0663	0.0388	-0.0373	0.0251	-0.0088	-0.083	0.016	-0.0606	-0.0137	-0.0111	-0.016	-0.025	-0.0131	-0.045	48.0103	-16.3579	13.5793
62	0.8048	0.0579	0.094	0.0053	-0.0632	4.1342	0.0621	-0.1211	0.075	0.0014	0.0033	-0.057	-0.2237	0.1345	-0.0654	-0.0422	-0.0198	0.0053	-0.0579	-0.0129	-0.0619	54.4936	-13.3374	7.0119
63	0.3918	-0.1591	-0.1815	0.0932	0.0942	0.0988	0.0649	-0.0822	0.1095	-0.0515	0.0427	0.0188	-0.0122	0.0177	-0.1076	-0.0303	-0.0187	-0.0019	-0.004	-0.0181	-0.036	44.8419	-14.8973	20.1196
64	25.3391	5.6833	3.3148	2.9787	0.6202	32.832	-0.514	0.0982	-2.1526	0.0666	0.5726	-0.3199	2.1604	0.3432	-0.0586	0.0587	0.0223	0.0676	-0.0186	0.0575	0.0942	42.0256	-38.3667	26.6354

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	-4 - 24
2	X-RAY DIFFRACTION	2	A	25 - 77
3	X-RAY DIFFRACTION	3	A	78 - 97
4	X-RAY DIFFRACTION	4	A	98 - 115
5	X-RAY DIFFRACTION	5	A	116 - 121
6	X-RAY DIFFRACTION	6	B	-4 - 23
7	X-RAY DIFFRACTION	7	B	24 - 79
8	X-RAY DIFFRACTION	8	B	80 - 98
9	X-RAY DIFFRACTION	9	B	99 - 115
10	X-RAY DIFFRACTION	10	B	116 - 121
11	X-RAY DIFFRACTION	11	C	-4 - 24
12	X-RAY DIFFRACTION	12	C	25 - 76
13	X-RAY DIFFRACTION	13	C	77 - 98
14	X-RAY DIFFRACTION	14	C	99 - 116
15	X-RAY DIFFRACTION	15	C	117 - 121
16	X-RAY DIFFRACTION	16	D	-5 - 5
17	X-RAY DIFFRACTION	17	D	6 - 37
18	X-RAY DIFFRACTION	18	D	38 - 79
19	X-RAY DIFFRACTION	19	D	80 - 97
20	X-RAY DIFFRACTION	20	D	98 - 116
21	X-RAY DIFFRACTION	21	D	117 - 122
22	X-RAY DIFFRACTION	22	E	-5 - 23
23	X-RAY DIFFRACTION	23	E	24 - 58
24	X-RAY DIFFRACTION	24	E	59 - 73
25	X-RAY DIFFRACTION	25	E	74 - 98
26	X-RAY DIFFRACTION	26	E	99 - 121
27	X-RAY DIFFRACTION	27	F	-6 - -1
28	X-RAY DIFFRACTION	28	F	0 - 19
29	X-RAY DIFFRACTION	29	F	20 - 24
30	X-RAY DIFFRACTION	30	F	25 - 79
31	X-RAY DIFFRACTION	31	F	80 - 110
32	X-RAY DIFFRACTION	32	F	111 - 121
33	X-RAY DIFFRACTION	33	G	-4 - 24
34	X-RAY DIFFRACTION	34	G	25 - 76
35	X-RAY DIFFRACTION	35	G	77 - 98
36	X-RAY DIFFRACTION	36	G	99 - 115
37	X-RAY DIFFRACTION	37	G	116 - 121
38	X-RAY DIFFRACTION	38	H	-4 - 22
39	X-RAY DIFFRACTION	39	H	23 - 71
40	X-RAY DIFFRACTION	40	H	72 - 83
41	X-RAY DIFFRACTION	41	H	84 - 115
42	X-RAY DIFFRACTION	42	H	116 - 121
43	X-RAY DIFFRACTION	43	I	-4 - 36
44	X-RAY DIFFRACTION	44	I	37 - 65
45	X-RAY DIFFRACTION	45	I	66 - 83
46	X-RAY DIFFRACTION	46	I	84 - 110
47	X-RAY DIFFRACTION	47	I	111 - 121
48	X-RAY DIFFRACTION	48	J	-5 - 0
49	X-RAY DIFFRACTION	49	J	1 - 44
50	X-RAY DIFFRACTION	50	J	45 - 61
51	X-RAY DIFFRACTION	51	J	62 - 74
52	X-RAY DIFFRACTION	52	J	75 - 96
53	X-RAY DIFFRACTION	53	J	97 - 121
54	X-RAY DIFFRACTION	54	K	-5 - 14
55	X-RAY DIFFRACTION	55	K	15 - 79
56	X-RAY DIFFRACTION	56	K	80 - 98
57	X-RAY DIFFRACTION	57	K	99 - 116
58	X-RAY DIFFRACTION	58	K	117 - 121
59	X-RAY DIFFRACTION	59	L	-5 - 13
60	X-RAY DIFFRACTION	60	L	14 - 24
61	X-RAY DIFFRACTION	61	L	25 - 79
62	X-RAY DIFFRACTION	62	L	80 - 97
63	X-RAY DIFFRACTION	63	L	98 - 116
64	X-RAY DIFFRACTION	64	L	117 - 121

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