PDB-6u8j: Crystal structure of 3-deoxy-D-arabinoheptulosonate-7-phosphate s...

ID or keywords:

Entry

Database: PDB / ID: 6u8j

Title

Crystal structure of 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase/phospho-2-dehydro-3-deoxyheptonate aldolase (Aro3) from Candida auris

Components

Phospho-2-dehydro-3-deoxyheptonate aldolase

Keywords

TRANSFERASE / shikimate pathway / Structural Genomics / Center for Structural Genomics of Infectious Diseases / CSGID

Function / homology

Function and homology information

3-deoxy-7-phosphoheptulonate synthase / 3-deoxy-7-phosphoheptulonate synthase activity / aromatic amino acid family biosynthetic process / amino acid biosynthetic process / cytoplasm
Similarity search - Function

Biological species

Candida auris (fungus)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.492 Å

Authors

Michalska, K. / Evdokimova, E. / Semper, C. / Di Leo, R. / Stogios, P.J. / Savchenko, A. / Joachimiak, A. / Center for Structural Genomics of Infectious Diseases (CSGID)

Funding support

United States, 1items

Citation

Journal: To Be Published
Title: Crystal structure of 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase/phospho-2-dehydro-3-deoxyheptonate aldolase (Aro3) from Candida auris
Authors: Michalska, K. / Evdokimova, E. / Semper, C. / Di Leo, R. / Stogios, P.J. / Savchenko, A. / Joachimiak, A.

History

Deposition	Sep 5, 2019	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Sep 18, 2019	Provider: repository / Type: Initial release
Revision 1.1	Dec 18, 2019	Group: Author supporting evidence / Category: pdbx_audit_support / Item: _pdbx_audit_support.funding_organization
Revision 1.2	Oct 11, 2023	Group: Data collection / Database references / Refinement description Category: chem_comp_atom / chem_comp_bond ...chem_comp_atom / chem_comp_bond / database_2 / pdbx_initial_refinement_model / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession ..._database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	6u8j.cif.gz	1.1 MB	Display	PDBx/mmCIF format
PDB format	pdb6u8j.ent.gz	958.3 KB	Display	PDB format
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Validation report

Summary document	6u8j_validation.pdf.gz	486.2 KB	Display	wwPDB validaton report
Full document	6u8j_full_validation.pdf.gz	511 KB	Display
Data in XML	6u8j_validation.xml.gz	92.8 KB	Display
Data in CIF	6u8j_validation.cif.gz	126.2 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u8/6u8j ftp://data.pdbj.org/pub/pdb/validation_reports/u8/6u8j	HTTPS FTP

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Related structure data

Related structure data	1og0S S: Starting model for refinement
Similar structure data	1qhm-d 1og0-6 5dj1-d 4pn3-d 1ofr-5 4gfi-d 5aed-d 6u6x-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) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Other databases	TargetTrack: IDP97426

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Links

PDB pages	PDBj / wwPDB / NCBI

Deposited unit

A: Phospho-2-dehydro-3-deoxyheptonate aldolase

B: Phospho-2-dehydro-3-deoxyheptonate aldolase

C: Phospho-2-dehydro-3-deoxyheptonate aldolase

D: Phospho-2-dehydro-3-deoxyheptonate aldolase

E: Phospho-2-dehydro-3-deoxyheptonate aldolase

F: Phospho-2-dehydro-3-deoxyheptonate aldolase

G: Phospho-2-dehydro-3-deoxyheptonate aldolase

H: Phospho-2-dehydro-3-deoxyheptonate aldolase

329 kDa, 8 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Phospho-2-dehydro-3-deoxyheptonate aldolase

B: Phospho-2-dehydro-3-deoxyheptonate aldolase

C: Phospho-2-dehydro-3-deoxyheptonate aldolase

D: Phospho-2-dehydro-3-deoxyheptonate aldolase

defined by author&software
Evidence: gel filtration
165 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

2

E: Phospho-2-dehydro-3-deoxyheptonate aldolase

F: Phospho-2-dehydro-3-deoxyheptonate aldolase

G: Phospho-2-dehydro-3-deoxyheptonate aldolase

H: Phospho-2-dehydro-3-deoxyheptonate aldolase

defined by author&software
165 kDa, 4 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	62.504, 141.348, 192.872
Angle α, β, γ (deg.)	90.000, 97.920, 90.000
Int Tables number	4
Space group name H-M	P12₁1
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	(chain A and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))
2	1	(chain B and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))
3	1	(chain C and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))
4	1	(chain D and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))
5	1	(chain E and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))
6	1	(chain F and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))
7	1	(chain G and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))
8	1	(chain H and (resid 1 through 107 or resid 113 through 370))

NCS domain segments:

Ens-ID: 1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	MET	MET	PRO	PRO	(chain A and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	A	A	1 - 107	4 - 110
1	2	TRP	TRP	ASP	ASP	(chain A and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	A	A	113 - 326	116 - 329
1	3	ALA	ALA	GLY	GLY	(chain A and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	A	A	337 - 370	340 - 373
2	1	MET	MET	PRO	PRO	(chain B and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	B	B	1 - 107	4 - 110
2	2	TRP	TRP	ASP	ASP	(chain B and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	B	B	113 - 326	116 - 329
2	3	ALA	ALA	GLY	GLY	(chain B and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	B	B	337 - 370	340 - 373
3	1	MET	MET	PRO	PRO	(chain C and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	C	C	1 - 107	4 - 110
3	2	TRP	TRP	ASP	ASP	(chain C and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	C	C	113 - 326	116 - 329
3	3	ALA	ALA	GLY	GLY	(chain C and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	C	C	337 - 370	340 - 373
4	1	MET	MET	PRO	PRO	(chain D and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	D	D	1 - 107	4 - 110
4	2	TRP	TRP	ASP	ASP	(chain D and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	D	D	113 - 326	116 - 329
4	3	ALA	ALA	GLY	GLY	(chain D and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	D	D	337 - 370	340 - 373
5	1	MET	MET	PRO	PRO	(chain E and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	E	E	1 - 107	4 - 110
5	2	TRP	TRP	ASP	ASP	(chain E and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	E	E	113 - 326	116 - 329
5	3	ALA	ALA	GLY	GLY	(chain E and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	E	E	337 - 370	340 - 373
6	1	MET	MET	PRO	PRO	(chain F and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	F	F	1 - 107	4 - 110
6	2	TRP	TRP	ASP	ASP	(chain F and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	F	F	113 - 326	116 - 329
6	3	ALA	ALA	GLY	GLY	(chain F and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	F	F	337 - 370	340 - 373
7	1	MET	MET	PRO	PRO	(chain G and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	G	G	1 - 107	4 - 110
7	2	TRP	TRP	ASP	ASP	(chain G and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	G	G	113 - 326	116 - 329
7	3	ALA	ALA	GLY	GLY	(chain G and (resid 1 through 107 or resid 113 through 326 or resid 337 through 370))	G	G	337 - 370	340 - 373
8	1	MET	MET	PRO	PRO	(chain H and (resid 1 through 107 or resid 113 through 370))	H	H	1 - 107	4 - 110
8	2	TRP	TRP	GLY	GLY	(chain H and (resid 1 through 107 or resid 113 through 370))	H	H	113 - 370	116 - 373

#1: Protein	Phospho-2-dehydro-3-deoxyheptonate aldolase / 3-deoxy-D-arabinoheptulosonate-7-phosphate synthase/phospho-2-dehydro-3-deoxyheptonate aldolase / Aro3 Mass: 41172.785 Da / Num. of mol.: 8 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Candida auris (fungus) / Gene: B9J08_002185 / Plasmid: pMCSG53 / Production host: Escherichia coli BL21(DE3) (bacteria) / Strain (production host): Magic References: UniProt: A0A2H0ZWN3, 3-deoxy-7-phosphoheptulonate synthase
#2: Chemical	ChemComp-UNX / UNKNOWN ATOM OR ION Num. of mol.: 4 / Source method: obtained synthetically
Has ligand of interest	N

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.6 Å³/Da / Density % sol: 52.74 %
Crystal grow	Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 7 Details: 0.07 M BTP, pH 7, 0.03 M citric acid, pH 3, 25% PEG3350, cryoprotectant: 8% ethylene glycol, 8% glycerol, 8% sucrose

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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: 0.9792 Å

Detector

Type: DECTRIS PILATUS3 X 6M / Detector: PIXEL / Date: Apr 11, 2019 / Details: mirrors

Radiation

Monochromator: double crystal Si(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.9792 Å / Relative weight: 1

Reflection

Resolution: 2.492→50 Å / Num. obs: 113282 / % possible obs: 98.6 % / Observed criterion σ(I): -3 / Redundancy: 6.8 % / B_iso Wilson estimate: 64.4 Å² / CC_1/2: 0.995 / R_merge(I) obs: 0.078 / R_pim(I) all: 0.032 / R_rim(I) all: 0.084 / Χ²: 0.939 / Net I/σ(I): 22.95

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_pim(I) all	R_rim(I) all	Χ²	% possible all
2.492-2.54	6.3	1.26	1.25	5615	0.758	0.539	1.374	0.714	98.8
2.54-2.59	6.3	1.222		5655	0.774	0.521	1.331	0.722	98.7
2.59-2.64	6.3	1.005		5591	0.806	0.429	1.095	0.732	98.3
2.64-2.69	5.8	0.8		5495	0.848	0.357	0.879	0.752	95.9
2.69-2.75	6.7	0.756		5661	0.901	0.314	0.82	0.724	98.7
2.75-2.82	7	0.62		5714	0.93	0.252	0.67	0.74	99.5
2.82-2.89	7	0.497		5669	0.948	0.202	0.537	0.749	99.4
2.89-2.96	6.9	0.394		5713	0.968	0.16	0.426	0.756	99.4
2.96-3.05	7	0.3		5656	0.979	0.122	0.325	0.791	99.3
3.05-3.15	6.9	0.239		5733	0.987	0.098	0.259	0.798	99.2
3.15-3.26	6.9	0.18		5648	0.991	0.073	0.195	0.818	98.8
3.26-3.39	6.8	0.134		5600	0.994	0.055	0.145	0.856	98.5
3.39-3.55	6.2	0.101		5518	0.995	0.044	0.11	0.912	96
3.55-3.73	7.2	0.085		5769	0.97	0.034	0.092	0.998	99.9
3.73-3.97	7.3	0.068		5717	0.998	0.027	0.073	1.019	99.5
3.97-4.27	7.2	0.06		5704	0.998	0.024	0.065	1.077	99.4
4.27-4.7	7	0.054		5732	0.998	0.022	0.058	1.176	98.9
4.7-5.38	6.4	0.052		5531	0.998	0.022	0.056	1.204	96.5
5.38-6.78	7.2	0.053		5790	0.998	0.021	0.058	1.296	99.9
6.78-50	6.8	0.044		5771	0.998	0.018	0.048	1.812	98.1

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Processing

Software

Name	Version	Classification
PHENIX	dev_2947	refinement
HKL-3000		data reduction
HKL-3000		data scaling
HKL-3000		phasing
SBC-Collect		data collection

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 1OG0

1og0

Resolution: 2.492→48.972 Å / SU ML: 0.36 / Cross valid method: THROUGHOUT / σ(F): 1.35 / Phase error: 30.94 / Stereochemistry target values: ML

	R_factor	Num. reflection	% reflection
R_free	0.2292	5675	5.02 %
R_work	0.1839	-	-
obs	0.1861	113086	97.8 %

Solvent computation

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

Displacement parameters

B_iso max: 195.93 Å² / B_iso mean: 90.49 Å² / B_iso min: 41.13 Å²

Refinement step

Cycle: final / Resolution: 2.492→48.972 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	22713	0	4	0	22717
B_iso mean	-	-	50.59	-	-
Num. residues	-	-	-	-	2957

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	f_bond_d	0.008	0.083	23099
X-RAY DIFFRACTION	f_angle_d	0.999	11.435	31169
X-RAY DIFFRACTION	f_dihedral_angle_d	16.263	179.935	14209
X-RAY DIFFRACTION	f_chiral_restr	0.06	0.308	3480
X-RAY DIFFRACTION	f_plane_restr	0.007	0.06	4132

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Number	Refine-ID	Rms	Type
1	1	A	14001	X-RAY DIFFRACTION	11.431	TORSIONAL
1	2	B	14001	X-RAY DIFFRACTION	11.431	TORSIONAL
1	3	C	14001	X-RAY DIFFRACTION	11.431	TORSIONAL
1	4	D	14001	X-RAY DIFFRACTION	11.431	TORSIONAL
1	5	E	14001	X-RAY DIFFRACTION	11.431	TORSIONAL
1	6	F	14001	X-RAY DIFFRACTION	11.431	TORSIONAL
1	7	G	14001	X-RAY DIFFRACTION	11.431	TORSIONAL
1	8	H	14001	X-RAY DIFFRACTION	11.431	TORSIONAL

LS refinement shell

Refine-ID: X-RAY DIFFRACTION / R_factor R_free error: 0

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	% reflection obs (%)
2.4921-2.5205	0.4135	149	0.3436	2794	78
2.5205-2.5501	0.4239	214	0.3371	3529	99
2.5501-2.5812	0.3832	181	0.3342	3658	99
2.5812-2.6139	0.3912	199	0.3168	3599	98
2.6139-2.6483	0.3844	210	0.3115	3489	98
2.6483-2.6845	0.3258	197	0.2998	3452	95
2.6845-2.7229	0.3268	214	0.2891	3577	98
2.7229-2.7635	0.3508	169	0.2866	3642	99
2.7635-2.8067	0.3628	178	0.2755	3633	99
2.8067-2.8527	0.2919	207	0.2658	3637	99
2.8527-2.9019	0.3411	209	0.2593	3577	99
2.9019-2.9547	0.2978	180	0.2558	3663	99
2.9547-3.0115	0.2793	196	0.2414	3603	99
3.0115-3.073	0.307	166	0.2442	3612	99
3.073-3.1398	0.312	184	0.2392	3680	99
3.1398-3.2128	0.3201	180	0.2279	3585	99
3.2128-3.2931	0.3067	203	0.2359	3665	99
3.2931-3.3821	0.2982	176	0.223	3532	98
3.3821-3.4816	0.2743	202	0.2116	3542	96
3.4816-3.594	0.2342	170	0.1949	3541	97
3.594-3.7224	0.2329	171	0.1821	3688	100
3.7224-3.8714	0.211	209	0.1794	3637	100
3.8714-4.0475	0.2144	192	0.1646	3629	99
4.0475-4.2607	0.2192	163	0.1586	3647	99
4.2607-4.5275	0.1708	201	0.1366	3678	99
4.5275-4.8768	0.1825	153	0.1324	3619	98
4.8768-5.367	0.1804	189	0.1482	3519	96
5.367-6.1424	0.1951	207	0.1643	3680	100
6.1424-7.7338	0.2071	202	0.1656	3691	100
7.7338-48.9717	0.154	204	0.1311	3613	97

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	4.1981	-1.492	0.6253	2.6866	-0.6599	3.0462	-0.2394	-0.3428	-0.2926	0.2759	0.2775	0.1591	0.0334	-0.0089	-0.0053	0.3773	-0.0719	-0.0384	0.4141	-0.0574	0.5587	4.9043	72.5634	102.4869
2	5.4664	-0.414	-1.4813	3.8308	-0.3595	4.633	0.1743	0.2244	0.0583	-0.2253	-0.0618	0.0645	0.5214	0.2372	-0.0716	0.4057	0.0403	-0.0333	0.4384	-0.0034	0.5716	15.9033	62.7714	93.4776
3	0.7244	-1.6161	-1.9565	2.3884	0.3905	5.9071	0.243	0.0224	0.2744	-0.4873	-0.1106	-0.3474	-0.6176	0.6571	-0.0304	0.4294	-0.1394	0.0383	0.6454	-0.0236	0.7871	20.2164	81.2778	89.5231
4	2.0297	-2.5939	-2.768	4.9524	0.8097	8.0596	0.2571	0.3151	0.4147	-0.0261	-0.129	-0.7878	-0.0537	1.4015	0.1821	0.4711	0.0912	0.1581	0.8155	0.1959	0.867	28.1417	76.321	81.697
5	6.5202	3.2756	-1.004	5.185	-0.7456	4.1591	0.2196	0.4597	-0.2097	-0.4642	-0.1623	-0.2255	0.5316	0.4773	-0.0811	0.5697	0.2281	-0.0044	0.6958	-0.0349	0.7179	22.4325	59.9228	80.2546
6	4.7342	1.6321	0.6041	1.9547	1.0347	3.569	-0.2977	0.4265	-0.161	-0.034	0.3494	-0.2146	-0.1879	0.1354	-0.0756	0.3764	0.0977	-0.0473	0.3753	0.0585	0.6331	-2.3063	69.0094	121.324
7	4.559	-0.3517	-1.2628	3.2101	0.2702	4.5261	0.028	-0.0796	-0.0767	0.1642	-0.0241	-0.2507	0.2248	-0.1557	0.0294	0.3882	-0.0366	0.0083	0.4558	-0.0154	0.5661	-12.8173	56.5799	126.1915
8	0.7711	1.3293	-1.2541	2.472	-1.1674	4.6223	0.18	-0.1053	0.2133	0.5433	-0.082	0.1412	-0.4283	-0.7133	-0.0467	0.4055	0.0815	0.0405	0.7137	-0.0203	0.6751	-21.0296	67.6934	138.341
9	6.1301	-2.5385	-1.9839	2.9355	0.2083	3.2499	0.0049	-0.5561	-0.5629	0.181	-0.0056	-0.0635	0.6331	-0.1385	0.1028	0.6864	-0.1644	-0.0204	0.5761	-0.0134	0.7092	-15.0015	46.2103	134.8882
10	4.4874	-2.1133	1.2339	2.6791	-0.2433	4.4001	-0.5602	-0.6813	0.1081	0.5968	0.4619	-0.1492	-0.5152	0.0568	0.1459	0.4822	-0.2112	0.0408	0.302	-0.0114	0.6304	3.7871	89.2851	105.0236
11	3.0167	-0.4655	2.122	2.3233	-0.9355	6.1847	-0.0034	-0.0525	0.3173	0.3458	-0.0584	-0.2161	-0.5447	0.0469	0.118	0.655	-0.0523	-0.0223	0.3701	-0.0115	0.6644	-0.9051	103.6644	94.7318
12	0.6358	-0.3537	-0.152	2.7208	-2.0822	4.542	0.0248	0.1113	-0.144	-0.2562	-0.141	-0.2096	0.0653	0.1314	0.1535	0.4148	-0.0136	-0.0372	0.4642	-0.0261	0.693	-1.6947	91.0161	82.4241
13	3.336	0.7351	3.7551	1.5719	0.558	4.556	-0.4266	0.1963	0.2987	0.2419	-0.0003	-0.1932	-0.823	0.2999	0.3212	0.7602	-0.0631	-0.053	0.5408	0.0237	0.813	3.5969	111.2224	86.146
14	3.496	1.7464	0.5961	1.9386	0.5375	2.4097	-0.4246	0.4579	0.1425	-0.0571	0.3879	0.0922	-0.6505	0.0515	0.1595	0.5413	0.0881	0.0081	0.4397	-0.0488	0.6664	-1.7278	85.5681	124.8017
15	2.817	0.5051	1.1789	1.8373	-0.6414	5.8941	0.0796	-0.2119	0.3184	0.079	-0.0186	-0.0195	-0.5607	-0.0724	0.018	0.8002	0.0151	-0.0703	0.4908	-0.0922	0.7066	2.34	93.9864	138.6315
16	0.5371	0.7341	-0.698	1.6666	0.6324	6.1732	0.1919	-0.2085	-0.1111	0.4906	-0.1556	-0.2108	0.1644	0.0365	0.0336	0.7161	0.0007	-0.1766	0.6457	-0.0608	0.7718	3.5708	78.4746	148.4412
17	5.029	-2.9527	4.2603	2.4458	-2.2565	4.8688	-0.0173	-0.6965	0.4616	0.0161	0.0037	-0.1839	-0.6276	-0.5252	0.0309	1.1091	-0.0235	-0.0531	0.7788	-0.1253	0.7927	-1.4008	99.6135	150.6399
18	4.595	-2.0773	1.1501	1.9709	-0.3108	4.9951	-0.3766	-0.3466	-0.3946	0.4088	0.1936	0.1863	-0.1045	-0.3959	0.201	0.7465	-0.1937	0.08	0.5827	-0.0687	0.7462	9.9389	50.8573	16.0661
19	4.8524	-1.0768	-1.1254	2.7374	-0.2254	3.9832	0.2701	0.2522	-0.2647	0.1149	-0.093	-0.0184	0.5748	0.2938	-0.1729	0.8361	0.0296	-0.0786	0.7003	-0.0182	0.6547	20.3022	35.3122	15.4538
20	1.0491	-1.2492	0.3505	3.5623	1.1645	1.7676	0.0897	0.4411	0.0308	-0.5365	0.0897	-0.3042	-0.1983	0.7248	-0.1777	0.7979	-0.1097	0.1134	1.0763	0.0095	0.8525	24.157	48.0551	2.7835
21	1.2736	1.1292	2.034	2.1065	0.4823	4.4174	0.489	1.2474	-0.3109	0.4778	0.4048	-0.7089	-0.0681	0.9984	-0.3698	0.8157	0.1318	0.1577	1.5475	-0.0395	1.1533	32.3976	39.4508	-2.3926
22	6.4819	2.6486	-2.8089	4.3707	-0.6035	5.031	0.1401	0.3965	-0.3667	-0.4946	-0.2693	-0.61	1.1099	0.8291	-0.0663	1.2508	0.3099	0.1334	1.5284	-0.1035	0.971	33.4968	29.3876	0.0913
23	6.549	2.07	-3.6331	1.8283	-0.8937	4.1969	-0.0903	0.3212	-0.695	-0.0103	0.0679	-0.1734	0.8266	0.2419	0.1296	1.1844	0.234	-0.1659	0.9103	-0.021	0.9053	21.8957	24.3592	10.52
24	3.3656	0.7501	-1.3254	2.8131	1.0603	3.1778	-0.2705	0.1912	-0.4377	0.0863	0.1567	-0.3027	0.1884	0.0238	0.0954	0.9473	-0.0024	-0.0069	0.7456	0.0504	0.6982	3.439	60.5004	32.7034
25	6.4571	-0.7873	-2.1354	2.5065	0.7237	3.1741	0.1733	-0.5788	-0.3564	0.3129	-0.3662	0.1844	0.6784	-0.0993	0.1751	1.2059	-0.1497	0.0434	0.8877	-0.0225	0.7665	-7.893	53.2347	46.0139
26	2.5628	0.5022	-2.0031	2.394	0.3601	4.1629	-0.0406	-0.2327	0.2631	0.3692	-0.218	0.3034	-0.2043	-0.5305	0.2005	0.9134	-0.0353	0.0634	0.8462	-0.1226	0.743	-10.5377	70.8061	41.7535
27	1.6313	0.5853	-1.5304	2.5409	-0.4874	6.506	-0.5802	-0.4536	0.3609	0.8644	0.1121	0.2811	-0.0057	-0.9207	0.162	1.3223	-0.1313	0.2114	1.2817	-0.2109	0.977	-20.2369	67.3198	55.3008
28	6.4364	-4.8205	-0.9902	4.9285	-0.2072	2.6521	0.4603	-0.7218	-0.441	0.3031	-0.363	0.19	0.3334	-0.1136	0.0419	1.2356	-0.2342	0.0818	1.1766	0.0204	0.9031	-9.7053	51.4755	57.8961
29	3.3342	-1.4944	1.1465	2.4554	-0.0703	2.8549	-0.5157	0.3234	0.4814	0.1723	0.1013	-0.2052	-0.6496	0.0739	0.3623	0.8195	-0.0805	0.0716	0.9438	0.0407	0.6998	9.4094	65.5218	7.5518
30	3.8594	1.0429	1.02	4.2521	1.6086	5.6617	0.0649	0.7895	0.4492	-0.0436	-0.2413	-0.0908	-0.6328	-0.0122	0.1554	0.9228	-0.0033	-0.0158	0.9554	0.1668	0.7047	4.1902	69.633	-8.0609
31	1.214	-0.7474	0.8758	2.9367	0.453	5.911	0.01	0.6439	-0.2254	-0.2122	-0.3066	-0.0434	0.5648	-0.1187	0.1495	0.8069	-0.0867	0.0967	1.172	-0.0929	0.8168	2.9945	50.1341	-9.3955
32	3.5617	1.7784	0.3824	4.7186	1.3858	3.6599	0.1928	1.2367	0.4586	-0.1407	-0.0886	-0.1568	-0.6756	-0.1971	-0.0115	1.1771	-0.0304	0.0742	1.63	0.222	0.8507	6.3242	66.952	-22.7609
33	3.2816	1.347	-1.3164	2.4818	0.6108	3.4197	-0.3668	0.4424	0.3903	-0.3543	0.2167	0.121	-0.204	-0.251	0.1034	1.0332	-0.0084	-0.0055	0.7789	0.0331	0.8247	4.9467	75.4527	25.0506
34	3.6628	1.2173	1.5839	2.7864	1.14	4.8134	0.0155	-0.0696	0.8155	-0.4834	0.077	-0.016	-0.8839	0.0609	-0.153	1.2397	-0.1051	0.0645	0.7136	-0.0038	0.923	9.7923	90.6529	30.1347
35	1.9208	0.2205	-0.5449	5.8353	3.0171	6.4568	0.1006	-0.5545	0.2092	0.6408	0.2035	-0.0886	-0.2058	0.3401	-0.1736	0.9488	-0.0575	-0.0213	0.8368	-0.0886	0.7352	10.9024	81.2582	46.6475
36	2.783	-0.3142	1.2642	2.76	1.1581	3.3191	0.0127	-0.3482	0.8758	0.101	0.2044	-0.4605	-1.2284	-0.0287	0.0054	1.5601	-0.0888	0.1587	0.9097	-0.1239	1.1209	10.0306	101.8513	42.3113

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 0 through 56 )	A	0 - 56
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 57 through 164 )	A	57 - 164
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 165 through 264 )	A	165 - 264
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 265 through 289 )	A	265 - 289
5	X-RAY DIFFRACTION	5	chain 'A' and (resid 290 through 371 )	A	290 - 371
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 0 through 56 )	B	0 - 56
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 57 through 164 )	B	57 - 164
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 165 through 317 )	B	165 - 317
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 318 through 371 )	B	318 - 371
10	X-RAY DIFFRACTION	10	chain 'C' and (resid 0 through 56 )	C	0 - 56
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 57 through 144 )	C	57 - 144
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 145 through 317 )	C	145 - 317
13	X-RAY DIFFRACTION	13	chain 'C' and (resid 318 through 372 )	C	318 - 372
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 0 through 56 )	D	0 - 56
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 57 through 164 )	D	57 - 164
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 165 through 317 )	D	165 - 317
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 318 through 373 )	D	318 - 373
18	X-RAY DIFFRACTION	18	chain 'E' and (resid 0 through 56 )	E	0 - 56
19	X-RAY DIFFRACTION	19	chain 'E' and (resid 57 through 144 )	E	57 - 144
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 145 through 264 )	E	145 - 264
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 265 through 289 )	E	265 - 289
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 290 through 317 )	E	290 - 317
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 318 through 371 )	E	318 - 371
24	X-RAY DIFFRACTION	24	chain 'F' and (resid 0 through 56 )	F	0 - 56
25	X-RAY DIFFRACTION	25	chain 'F' and (resid 57 through 144 )	F	57 - 144
26	X-RAY DIFFRACTION	26	chain 'F' and (resid 145 through 264 )	F	145 - 264
27	X-RAY DIFFRACTION	27	chain 'F' and (resid 265 through 317 )	F	265 - 317
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 318 through 370 )	F	318 - 370
29	X-RAY DIFFRACTION	29	chain 'G' and (resid 0 through 56 )	G	0 - 56
30	X-RAY DIFFRACTION	30	chain 'G' and (resid 57 through 164 )	G	57 - 164
31	X-RAY DIFFRACTION	31	chain 'G' and (resid 165 through 289 )	G	165 - 289
32	X-RAY DIFFRACTION	32	chain 'G' and (resid 290 through 371 )	G	290 - 371
33	X-RAY DIFFRACTION	33	chain 'H' and (resid 1 through 56 )	H	1 - 56
34	X-RAY DIFFRACTION	34	chain 'H' and (resid 57 through 161 )	H	57 - 161
35	X-RAY DIFFRACTION	35	chain 'H' and (resid 162 through 289 )	H	162 - 289
36	X-RAY DIFFRACTION	36	chain 'H' and (resid 290 through 370 )	H	290 - 370

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