PDB-5jn8: Crystal Structure for the complex of human carbonic anhydrase IV ...

ID or keywords:

Entry

Database: PDB / ID: 5jn8

Title

Crystal Structure for the complex of human carbonic anhydrase IV and acetazolamide

Components

Carbonic anhydrase 4

Keywords

lyase/lyase inhibitor / Carbonic anhydrase / Lyase / Inhibitor binding / lyase-lyase inhibitor complex

Function / homology

Function and homology information

bicarbonate transport / transport vesicle membrane / endoplasmic reticulum-Golgi intermediate compartment / rough endoplasmic reticulum / Reversible hydration of carbon dioxide / secretory granule membrane / carbonic anhydrase / carbonate dehydratase activity / trans-Golgi network / brush border membrane ...
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

MOLECULAR REPLACEMENT / Resolution: 1.85 Å

Authors

Chen, Z. / Waheed, A. / Di Cera, E. / Sly, W.S.

Funding support

United States, 1items

Citation

Journal: Eur. Biophys. J. / Year: 2018
Title: Intrinsic thermodynamics of high affinity inhibitor binding to recombinant human carbonic anhydrase IV.
Authors: Mickeviciute, A. / Timm, D.D. / Gedgaudas, M. / Linkuviene, V. / Chen, Z. / Waheed, A. / Michailoviene, V. / Zubriene, A. / Smirnov, A. / Capkauskaite, E. / Baranauskiene, L. / Jachno, J. / ...

History

Deposition	Apr 29, 2016	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	May 3, 2017	Provider: repository / Type: Initial release
Revision 1.1	Sep 20, 2017	Group: Author supporting evidence / Refinement description / Category: pdbx_audit_support / software Item: _pdbx_audit_support.funding_organization / _software.classification
Revision 1.2	Feb 6, 2019	Group: Data collection / Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev ..._citation.country / _citation.journal_abbrev / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year / _citation_author.identifier_ORCID / _citation_author.name
Revision 1.3	Dec 11, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.4	Sep 27, 2023	Group: Data collection / Database references ...Data collection / Database references / Derived calculations / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_conn Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _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_label_asym_id
Revision 1.5	Nov 20, 2024	Group: Structure summary / Category: pdbx_entry_details / pdbx_modification_feature

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	5jn8.cif.gz	473.9 KB	Display	PDBx/mmCIF format
PDB format	pdb5jn8.ent.gz	390.9 KB	Display	PDB format
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Validation report

Summary document	5jn8_validation.pdf.gz	507.5 KB	Display	wwPDB validaton report
Full document	5jn8_full_validation.pdf.gz	518.3 KB	Display
Data in XML	5jn8_validation.xml.gz	50.4 KB	Display
Data in CIF	5jn8_validation.cif.gz	72.7 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/jn/5jn8 ftp://data.pdbj.org/pub/pdb/validation_reports/jn/5jn8	HTTPS FTP

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Related structure data

Related structure data	5ipzC 5jn9C 5jnaC 5jncC 5ku6C 1zncS 5jnd PDB Unreleased entry C: citing same article (ref.) S: Starting model for refinement
Similar structure data	5ku6-1 6imp-1 3gjb-2 5ku6-2 2xbx-d 5jna-1 3fdk-d 5ipz-4 6imp-2 5y7f-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

5jnd
PDB Unreleased entry

C: citing same article (ref.)

S: Starting model for refinement

Similar structure data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#49 - Jan 2004 Carbonic Anhydrase similarity (1)

Deposited unit

A: Carbonic anhydrase 4

B: Carbonic anhydrase 4

C: Carbonic anhydrase 4

D: Carbonic anhydrase 4

hetero molecules

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

1

A: Carbonic anhydrase 4

hetero molecules

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

2

B: Carbonic anhydrase 4

hetero molecules

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

3

C: Carbonic anhydrase 4

hetero molecules

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

4

D: Carbonic anhydrase 4

hetero molecules

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

Unit cell

Length a, b, c (Å)	64.933, 123.471, 151.237
Angle α, β, γ (deg.)	90.00, 90.00, 90.00
Int Tables number	19
Space group name H-M	P2₁2₁2₁

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Protein , 1 types, 4 molecules ABCD

#1: Protein	Carbonic anhydrase 4 / Carbonate dehydratase IV / Carbonic anhydrase IV / CA-IV Mass: 30364.473 Da / Num. of mol.: 4 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: CA4 / Production host: Cricetulus griseus (Chinese hamster) / References: UniProt: P22748, carbonic anhydrase

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Non-polymers , 6 types, 992 molecules

#2: Chemical	ChemComp-AZM / 5-ACETAMIDO-1,3,4-THIADIAZOLE-2-SULFONAMIDE Mass: 222.245 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: C₄H₆N₄O₃S₂ / Comment: medication*YM
#3: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 4 / Source method: obtained synthetically / Formula: Zn
#4: Chemical	ChemComp-SO4 / SULFATE ION Mass: 96.063 Da / Num. of mol.: 12 / Source method: obtained synthetically / Formula: SO₄
#5: Chemical	ChemComp-ACT / ACETATE ION Mass: 59.044 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₃O₂
#6: Chemical	ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL Mass: 92.094 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₃H₈O₃
#7: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 962 / Source method: isolated from a natural source / Formula: H₂O

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Details

Has protein modification	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.5 Å³/Da / Density % sol: 51.3 %
Crystal grow	Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 4.6 / Details: 100 mM Na acetate, 200 mM AmSO4 and 21% PEG 4000

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Data collection

Diffraction	Mean temperature: 100 K
Diffraction source	Source: ROTATING ANODE / Type: RIGAKU MICROMAX-007 HF / Wavelength: 1.5418 Å
Detector	Type: RIGAKU RAXIS IV++ / Detector: IMAGE PLATE / Date: Mar 2, 2015
Radiation	Monochromator: Mirror / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 1.5418 Å / Relative weight: 1
Reflection	Resolution: 1.85→95.64 Å / Num. obs: 102801 / % possible obs: 98.5 % / Observed criterion σ(F): -0.5 / Observed criterion σ(I): -0.5 / Redundancy: 4.5 % / R_merge(I) obs: 0.113 / Net I/σ(I): 10.2
Reflection shell	Resolution: 1.85→1.88 Å / Redundancy: 3.1 % / R_merge(I) obs: 0.474 / Mean I/σ(I) obs: 2 / % possible all: 96.8

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Processing

Software

Name	Version	Classification
REFMAC	5.5.0109	refinement
HKL-2000		data scaling
MOLREP		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB ID 1ZNC

1znc

Resolution: 1.85→95.64 Å / Cor.coef. F_o:F_c: 0.951 / Cor.coef. F_o:F_c free: 0.927 / SU B: 7.497 / SU ML: 0.103 / Cross valid method: THROUGHOUT / ESU R: 0.14 / ESU R Free: 0.135 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.22805	5127	5 %	RANDOM
R_work	0.18473	-	-	-
obs	0.18688	97258	98.1 %	-

Solvent computation

Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK

Displacement parameters

B_iso mean: 22.215 Å²

	B_aniso -1	B_aniso -2	B_aniso -3
1-	-0.04 Å²	0 Å²	0 Å²
2-	-	-0.08 Å²	0 Å²
3-	-	-	0.12 Å²

Refinement step

Cycle: LAST / Resolution: 1.85→95.64 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	8360	0	166	962	9488

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.01	0.022	8738
X-RAY DIFFRACTION	r_bond_other_d
X-RAY DIFFRACTION	r_angle_refined_deg	1.354	1.972	11810
X-RAY DIFFRACTION	r_angle_other_deg
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	6.252	5	1031
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	33.574	24.889	405
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	14.238	15	1555
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	13.962	15	37
X-RAY DIFFRACTION	r_chiral_restr	0.085	0.2	1251
X-RAY DIFFRACTION	r_gen_planes_refined	0.005	0.021	6519
X-RAY DIFFRACTION	r_gen_planes_other
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	0.376	1.5	5214
X-RAY DIFFRACTION	r_mcbond_other
X-RAY DIFFRACTION	r_mcangle_it	0.724	2	8419
X-RAY DIFFRACTION	r_mcangle_other
X-RAY DIFFRACTION	r_scbond_it	1.408	3	3524
X-RAY DIFFRACTION	r_scbond_other
X-RAY DIFFRACTION	r_scangle_it	2.368	4.5	3387
X-RAY DIFFRACTION	r_scangle_other
X-RAY DIFFRACTION	r_long_range_B_refined
X-RAY DIFFRACTION	r_long_range_B_other
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

LS refinement shell

Resolution: 1.85→1.898 Å / Total num. of bins used: 20

	R_factor	Num. reflection	% reflection
R_free	0.344	373	-
R_work	0.302	6892	-
obs	-	-	95.43 %

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	3.943	-0.8516	-0.5275	4.1525	1.267	5.4223	0.0151	-0.0248	-0.4639	0.2114	0.1335	-0.2008	0.4257	0.2417	-0.1487	0.1431	0.005	-0.0132	0.1573	0.0181	0.1879	38.7682	-6.8981	16.8039
2	4.6846	-1.3837	-0.6189	2.6141	0.6244	2.3302	-0.067	-0.6212	-0.1321	0.3522	0.0969	0.2686	-0.0117	-0.0785	-0.03	0.1849	-0.0437	0.0371	0.1201	0.0272	0.1017	22.7725	6.4967	26.9206
3	2.5062	-1.9955	-1.1792	3.4198	1.6477	1.4541	0.004	-0.0282	0.4136	-0.1188	0.0859	-0.2067	-0.2837	0.1279	-0.0898	0.1485	-0.0398	-0.0442	0.1831	0.0077	0.1344	32.7995	21.4055	12.333
4	1.6596	-0.6736	-0.1046	5.2231	2.9272	3.3832	-0.0506	-0.0703	0.1773	0.039	0.1345	-0.2668	-0.105	0.2337	-0.0839	0.0832	-0.0269	-0.0188	0.0831	0.0366	0.0597	32.2996	17.155	15.6415
5	6.9395	3.2483	-4.4219	2.5306	-0.3488	6.1078	-0.299	0.6356	0.119	-0.1299	0.2503	0.1911	0.5471	-0.4262	0.0487	0.3211	0.04	-0.0909	0.0785	-0.0031	0.1279	19.5618	3.8023	13.6809
6	3.2344	2.2303	1.4675	6.1543	4.0625	5.1602	0.067	-0.2066	0.0423	0.3545	-0.0052	-0.1352	0.055	0.0711	-0.0618	0.0795	0.0068	0.0171	0.0656	0.0312	0.0696	30.0275	15.9503	20.8814
7	5.1537	0.3037	0.9088	1.7773	0.3175	1.5299	0.0722	0.1667	0.353	-0.1684	-0.0806	-0.0481	-0.1696	0.1557	0.0084	0.1864	-0.0194	0.0219	0.1522	0.0037	0.0688	34.489	13.3086	-0.3586
8	5.2691	1.3505	-4.9616	1.6265	-1.9746	8.6251	0.0989	0.6974	0.3663	-0.258	0.1058	0.3737	-0.491	-0.828	-0.2048	0.2183	0.0222	-0.0336	0.1395	-0.0116	0.1985	21.2956	22.2259	12.052
9	1.1641	-0.7441	-0.9531	1.5582	0.9257	3.5773	0.0231	0.0408	-0.0352	-0.0141	-0.0254	0.0042	0.0566	0.1139	0.0023	0.0426	-0.0394	-0.0099	0.0587	0.0113	0.0872	31.3325	6.317	10.4901
10	2.2611	-3.9041	-1.7856	8.1285	1.7804	5.339	-0.2856	-0.2617	-0.404	0.5289	0.1611	0.8673	0.3146	-0.0582	0.1245	0.0657	-0.0157	0.0336	0.1999	0.026	0.1304	20.9917	6.3392	25.9297
11	0.9558	-0.2257	3.5716	6.3034	2.9693	15.798	-0.2442	0.2049	0.1367	0.0941	0.3624	-0.9412	-0.9877	1.1245	-0.1182	0.1454	-0.0944	0.0082	0.2437	-0.054	0.2396	35.6553	5.6478	-21.2567
12	2.7016	1.5637	-0.7839	3.8192	-0.9001	2.6485	-0.1246	0.459	0.0181	-0.2719	0.1298	0.1244	0.1259	-0.0999	-0.0053	0.1153	0.0207	-0.0484	0.0958	-0.0209	0.0817	23.6902	-5.2979	-30.73
13	6.5181	-2.0354	2.2551	5.4114	-0.7726	3.1563	0.1004	0.1907	-0.6785	-0.1277	0.0194	0.3536	0.3205	0.0853	-0.1197	0.2123	-0.0193	0.0619	0.1213	-0.0101	0.1659	21.0312	-25.924	-20.7255
14	1.441	1.6817	0.9873	4.0156	2.1509	1.1779	-0.0619	0.1501	-0.3606	0.0459	0.2372	-0.3279	0.0545	0.1751	-0.1753	0.2373	0.0625	0.025	0.1652	0.0281	0.2027	35.8721	-19.7668	-18.2746
15	1.3527	0.9107	1.2299	1.9276	0.1066	1.5373	0.016	-0.0746	-0.0016	0.123	0.0193	0.0729	0.0112	-0.088	-0.0354	0.1429	0.0322	0.0089	0.0652	0.0166	0.0678	25.8729	-11.4397	-17.4456
16	2.3742	-0.1619	0.2484	3.4039	2.0372	5.1228	0.0398	0.0198	-0.0687	-0.0862	-0.022	0.0879	0.1047	-0.0632	-0.0179	0.0917	-0.0054	-0.0367	0.0012	0.0009	0.2226	26.6663	-17.7674	-18.2056
17	3.0753	0.8468	2.4342	1.8047	-0.0485	4.0219	0.1776	-0.3015	-0.2755	0.2248	-0.1104	-0.0087	0.345	-0.0575	-0.0672	0.1482	0.0553	0.0157	0.1	-0.0075	0.1507	30.4074	-16.4071	-13.5845
18	2.0106	2.0761	2.5311	2.7613	0.9394	7.8386	0.1286	-0.429	0.0808	0.0881	-0.3394	0.0692	0.4507	-0.8489	0.2108	0.1458	0.0042	0.0109	0.1366	-0.0377	0.158	22.7406	-13.9251	-14.5777
19	4.6947	1.2698	0.0804	1.9544	-0.7303	3.6055	-0.0296	-0.056	-0.003	-0.0165	-0.0201	-0.1171	0.0621	0.1594	0.0496	0.0915	0.026	-0.0269	0.0522	-0.0187	0.0499	36.0531	-2.9918	-7.2779
20	2.2924	1.1794	1.7553	2.7123	1.1415	3.439	-0.1788	0.0419	0.2031	-0.1677	-0.0207	0.301	-0.2751	-0.0478	0.1995	0.0607	0.0259	0.0213	0.0792	-0.005	0.1128	24.5205	-4.8762	-22.6706
21	7.1256	-0.5444	-2.5903	1.998	-4.4726	12.1796	0.3478	-0.1622	0.8229	0.3005	-0.3581	-0.2386	-0.9533	1.0674	0.0103	0.216	-0.1299	0.0415	0.2502	-0.08	0.319	20.4087	20.9556	-18.0555
22	4.1514	1.5021	0.9554	3.2771	0.8595	1.7823	0.0837	-0.3644	-0.4111	0.2846	-0.0824	0.1746	0.2142	-0.1938	-0.0013	0.1281	0.0095	0.0317	0.1419	0.0399	0.1421	2.6999	3.9091	-11.4695
23	3.0607	0.0629	-1.4822	0.8023	-0.3679	1.9101	-0.0364	0.0605	-0.0012	0.0063	0.0088	0.278	-0.1275	-0.2775	0.0276	0.1238	0.0214	-0.0084	0.1274	-0.0427	0.1249	-4.0046	17.7806	-24.1101
24	3.1	-0.3107	-1.47	1.561	-0.6069	3.4657	0.2518	0.014	0.0679	0.0455	-0.1101	0.0729	-0.0938	-0.2214	-0.1417	0.0648	-0.0336	-0.0224	0.073	-0.0194	0.1006	-0.9719	10.6453	-17.6968
25	19.0035	-3.6891	-16.3962	0.7265	3.3956	24.3901	0.1613	-0.6187	-0.1177	0.0074	0.0993	0.0167	-0.1115	0.2584	-0.2606	0.2651	-0.0691	0.0489	0.2094	-0.024	0.202	-7.5619	13.807	-2.1755
26	2.0949	1.6307	-0.4173	2.3241	-1.6248	7.6686	-0.1962	0.4536	-0.3311	-0.441	0.061	-0.0314	0.4797	-0.6199	0.1352	0.1009	0.0303	-0.0194	0.3192	-0.1548	0.19	-0.2225	11.6214	-32.8461
27	4.6242	2.853	-0.3318	5.3013	-1.1758	2.8226	-0.2046	0.3912	0.0262	-0.496	0.2385	0.3421	0.0708	-0.3186	-0.0339	0.1364	0.0729	-0.0123	0.1954	-0.0383	0.106	-1.7535	20.1656	-32.9117
28	1.9331	2.6738	-4.505	4.1985	-4.9238	14.061	-0.4101	0.4403	0.0452	-0.468	0.5603	0.2066	0.9882	-0.9666	-0.1502	0.1273	-0.027	-0.1684	0.153	-0.1373	0.9943	-7.2043	0.4878	-21.4292
29	2.5267	1.0381	-1.4595	1.4706	-1.4287	4.2348	-0.0213	0.0964	-0.0399	-0.0397	0.036	0.0553	0.004	-0.1865	-0.0148	0.0277	0.0293	-0.001	0.0413	-0.0067	0.0994	5.5672	13.5847	-24.3763
30	2.5263	0.8549	-0.268	2.8394	-0.8961	2.4408	0.0296	-0.1485	-0.2806	0.1347	-0.0817	-0.0856	0.0058	0.1391	0.0521	0.0647	0.0149	0.007	0.0588	-0.0343	0.1083	10.4162	10.1311	-18.0003
31	9.1299	2.0061	3.4265	3.2247	-2.4636	10.9596	0.2949	0.3247	-0.9607	-0.3019	-0.196	-0.7197	0.8178	1.1649	-0.099	0.2239	0.1151	0.0194	0.2845	-0.0512	0.3286	19.7228	-23.5497	18.5238
32	3.5184	-1.3622	-0.1241	4.1431	-0.4447	2.3798	0.1529	0.5458	0.1175	-0.5879	-0.1408	-0.0348	-0.0936	0.0004	-0.012	0.1204	-0.0027	-0.0212	0.2307	0.0231	0.0674	6.8602	-6.3939	10.2136
33	2.9234	-1.9109	1.0947	3.7229	-1.3399	1.9604	-0.0253	0.005	-0.0419	0.0738	0.0265	0.3251	-0.0553	-0.2771	-0.0011	0.1235	-0.028	-0.0169	0.1128	-0.0471	0.1444	-7.1216	-14.4129	26.2614
34	3.2564	-3.2308	1.739	6.2152	-3.548	7.0287	0.0876	0.1575	-0.4273	0.0252	0.0792	0.5589	0.2163	-0.2463	-0.1668	0.0837	-0.0123	-0.0342	0.0923	-0.0473	0.1633	-11.0298	-16.5413	19.7788
35	1.8339	-1.1487	0.6164	1.1138	-0.7876	1.9705	0.0705	0.1416	-0.1564	-0.0155	-0.0577	-0.0131	-0.0106	0.109	-0.0128	0.0836	0.0242	0.0276	0.0849	-0.0115	0.0708	4.1814	-11.2683	22.4066
36	3.1033	0.9585	4.084	1.4175	2.6217	11.0113	-0.0259	0.266	-0.0261	-0.1832	-0.0123	0.0705	-0.1009	0.0879	0.0382	0.1239	0.0376	-0.0039	0.0479	0.0081	0.1192	-2.7996	-9.7886	19.5907
37	6.082	-2.745	-1.5871	7.1638	1.6851	2.8584	0.0444	-0.2716	-0.125	0.4028	0.0318	0.0991	0.1922	0.0074	-0.0761	0.1253	-0.0277	-0.002	0.0899	0.0286	0.0692	1.945	-22.623	37.1668
38	1.2749	-0.1643	-1.585	6.3788	-7.2419	10.7631	0.1077	-0.1226	0.0972	0.8313	0.2802	0.3187	-1.1478	-0.2416	-0.388	0.1747	-0.004	-0.0339	0.2024	-0.0808	0.2686	-6.3605	-3.846	28.2618
39	2.404	-0.787	1.3799	1.2605	-0.486	5.5418	0.0262	0.136	-0.0833	-0.0344	-0.0821	0.0617	-0.2201	-0.0678	0.0559	0.0483	-0.0302	-0.0117	0.068	0.024	0.0894	3.1012	-9.6038	19.6406
40	2.6101	-1.2398	1.1412	2.2991	-1.4499	3.3924	0.0811	0.1313	-0.1106	-0.1754	-0.0947	-0.0337	0.1957	0.3662	0.0136	0.0575	-0.0024	-0.0047	0.0733	-0.0357	0.0785	11.5701	-15.112	24.6814

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 15
2	X-RAY DIFFRACTION	2	A	16 - 41
3	X-RAY DIFFRACTION	3	A	42 - 69
4	X-RAY DIFFRACTION	4	A	70 - 101
5	X-RAY DIFFRACTION	5	A	102 - 112
6	X-RAY DIFFRACTION	6	A	113 - 149
7	X-RAY DIFFRACTION	7	A	150 - 178
8	X-RAY DIFFRACTION	8	A	179 - 193
9	X-RAY DIFFRACTION	9	A	194 - 244
10	X-RAY DIFFRACTION	10	A	245 - 259
11	X-RAY DIFFRACTION	11	B	4 - 15
12	X-RAY DIFFRACTION	12	B	16 - 35
13	X-RAY DIFFRACTION	13	B	36 - 55
14	X-RAY DIFFRACTION	14	B	56 - 86
15	X-RAY DIFFRACTION	15	B	87 - 125
16	X-RAY DIFFRACTION	16	B	126 - 156
17	X-RAY DIFFRACTION	17	B	157 - 204
18	X-RAY DIFFRACTION	18	B	205 - 222
19	X-RAY DIFFRACTION	19	B	223 - 233
20	X-RAY DIFFRACTION	20	B	236 - 259
21	X-RAY DIFFRACTION	21	C	4 - 15
22	X-RAY DIFFRACTION	22	C	16 - 46
23	X-RAY DIFFRACTION	23	C	47 - 102
24	X-RAY DIFFRACTION	24	C	103 - 130
25	X-RAY DIFFRACTION	25	C	131 - 140
26	X-RAY DIFFRACTION	26	C	141 - 161
27	X-RAY DIFFRACTION	27	C	162 - 188
28	X-RAY DIFFRACTION	28	C	189 - 192
29	X-RAY DIFFRACTION	29	C	193 - 233
30	X-RAY DIFFRACTION	30	C	236 - 259
31	X-RAY DIFFRACTION	31	D	4 - 15
32	X-RAY DIFFRACTION	32	D	16 - 41
33	X-RAY DIFFRACTION	33	D	42 - 68
34	X-RAY DIFFRACTION	34	D	69 - 91
35	X-RAY DIFFRACTION	35	D	92 - 128
36	X-RAY DIFFRACTION	36	D	129 - 154
37	X-RAY DIFFRACTION	37	D	155 - 178
38	X-RAY DIFFRACTION	38	D	179 - 192
39	X-RAY DIFFRACTION	39	D	193 - 220
40	X-RAY DIFFRACTION	40	D	221 - 259

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