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- PDB-7ulh: Crystal Structure of a Short chain dehydrogenase from Mycobacteri... -

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Open data

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Basic information

Entry

Database: PDB / ID: 7ulh

Title

Crystal Structure of a Short chain dehydrogenase from Mycobacterium avium 104

Components

Short chain dehydrogenase

Keywords

OXIDOREDUCTASE / SSGCID / Short chain dehydrogenase / short-chain dehydrogenases/reductases (SDR) family / MAV_1937 / Mycobacterium avium / Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

short chain dehydrogenase / Short-chain dehydrogenase/reductase, conserved site / Short-chain dehydrogenases/reductases family signature. / Short-chain dehydrogenase/reductase SDR / oxidoreductase activity / NAD(P)-binding domain superfamily / Short chain dehydrogenase

Function and homology information

Biological species

Mycobacterium avium 104 (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.6 Å

Authors

Seattle Structural Genomics Center for Infectious Disease / Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Funding support

United States, 1items

Citation

Journal: to be published
Title: Crystal Structure of Crystal Structure of a Short chain dehydrogenase from Mycobacterium avium 104
Authors: Abendroth, J. / Sankaran, B. / Lorimer, D.D. / Horanyi, P.S. / Edwards, T.E.

History

Deposition	Apr 4, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 13, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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Structure visualization

Structure viewer	Molecule: MolmilJmol/JSmol

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Downloads & links

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Download

PDBx/mmCIF format	7ulh.cif.gz	911.3 KB	Display	PDBx/mmCIF format
PDB format	pdb7ulh.ent.gz	627.7 KB	Display	PDB format
PDBx/mmJSON format	7ulh.json.gz		Tree view	PDBx/mmJSON format
Others	Other downloads

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Validation report

Summary document	7ulh_validation.pdf.gz	479.2 KB	Display	wwPDB validaton report
Full document	7ulh_full_validation.pdf.gz	484.6 KB	Display
Data in XML	7ulh_validation.xml.gz	77.2 KB	Display
Data in CIF	7ulh_validation.cif.gz	111 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/ul/7ulh ftp://data.pdbj.org/pub/pdb/validation_reports/ul/7ulh	HTTPS FTP

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Related structure data

Related structure data	3qljS S: Starting model for refinement
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#188 - Aug 2015 Tetrahydrobiopterin Biosynthesis similarity (3) #216 - Dec 2017 Biodegradable Plastic similarity (3) #77 - May 2006 Glucose Oxidase similarity (2) #90 - Jun 2007 Fatty Acid Synthase similarity (2)

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Assembly

Deposited unit

A: Short chain dehydrogenase

B: Short chain dehydrogenase

C: Short chain dehydrogenase

D: Short chain dehydrogenase

E: Short chain dehydrogenase

F: Short chain dehydrogenase

G: Short chain dehydrogenase

241 kDa, 7 polymers
Search similar-shape structures of this assembly by Omokage search (details)

A: Short chain dehydrogenase

B: Short chain dehydrogenase

C: Short chain dehydrogenase

D: Short chain dehydrogenase

E: Short chain dehydrogenase

F: Short chain dehydrogenase

defined by author
Evidence: gel filtration
207 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

G: Short chain dehydrogenase

x 6

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

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1
crystal symmetry operation	2_665	-y+1,x-y+1,z	1
crystal symmetry operation	3_565	-x+y,-x+1,z	1
crystal symmetry operation	10_455	y-1/3,x+1/3,-z+1/3	1
crystal symmetry operation	11_565	x-y+2/3,-y+4/3,-z+1/3	1
crystal symmetry operation	12_555	-x+2/3,-x+y+1/3,-z+1/3	1

Unit cell

Length a, b, c (Å)	241.810, 241.810, 241.960
Angle α, β, γ (deg.)	90.000, 90.000, 120.000
Int Tables number	155
Space group name H-M	H32
Space group name Hall	R32"
Symmetry operation	#1: x,y,z #2: -y,x-y,z #3: -x+y,-x,z #4: x-y,-y,-z #5: -x,-x+y,-z #6: y,x,-z #7: x+1/3,y+2/3,z+2/3 #8: -y+1/3,x-y+2/3,z+2/3 #9: -x+y+1/3,-x+2/3,z+2/3 #10: x-y+1/3,-y+2/3,-z+2/3 #11: -x+1/3,-x+y+2/3,-z+2/3 #12: y+1/3,x+2/3,-z+2/3 #13: x+2/3,y+1/3,z+1/3 #14: -y+2/3,x-y+1/3,z+1/3 #15: -x+y+2/3,-x+1/3,z+1/3 #16: x-y+2/3,-y+1/3,-z+1/3 #17: -x+2/3,-x+y+1/3,-z+1/3 #18: y+2/3,x+1/3,-z+1/3

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 2 through 5 or (resid 6...
d_2	ens_1	(chain "B" and (resid 2 through 5 or (resid 6...
d_3	ens_1	(chain "C" and (resid 2 through 5 or (resid 6...
d_4	ens_1	(chain "D" and (resid 2 through 20 or (resid 21...
d_5	ens_1	(chain "E" and (resid 2 through 5 or (resid 6...
d_6	ens_1	(chain "F" and (resid 2 through 5 or (resid 6...
d_7	ens_1	(chain "G" and (resid 2 through 5 or (resid 6...

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	THR	THR	A	1 - 40
d_1	2	ens_1	LYS	ASP	A	49 - 52
d_1	3	ens_1	VAL	GLU	A	54 - 83
d_1	4	ens_1	ALA	VAL	A	85 - 112
d_1	5	ens_1	ASP	GLY	A	114 - 201
d_1	6	ens_1	PHE	ARG	A	213 - 289
d_2	1	ens_1	THR	THR	B	1 - 40
d_2	2	ens_1	LYS	ASP	B	49 - 52
d_2	3	ens_1	VAL	GLU	B	54 - 83
d_2	4	ens_1	ALA	VAL	B	85 - 112
d_2	5	ens_1	ASP	GLY	B	114 - 201
d_2	6	ens_1	PHE	ARG	B	213 - 289
d_3	1	ens_1	THR	THR	C	1 - 40
d_3	2	ens_1	LYS	ASP	C	44 - 47
d_3	3	ens_1	VAL	GLU	C	49 - 78
d_3	4	ens_1	ALA	VAL	C	80 - 107
d_3	5	ens_1	ASP	GLY	C	109 - 196
d_3	6	ens_1	PHE	ARG	C	208 - 284
d_4	1	ens_1	THR	THR	D	2 - 41
d_4	2	ens_1	LYS	ASP	D	50 - 53
d_4	3	ens_1	VAL	GLU	D	55 - 84
d_4	4	ens_1	ALA	VAL	D	86 - 113
d_4	5	ens_1	ASP	GLY	D	115 - 202
d_4	6	ens_1	PHE	ARG	D	205 - 281
d_5	1	ens_1	THR	THR	E	1 - 40
d_5	2	ens_1	LYS	ASP	E	42 - 45
d_5	3	ens_1	VAL	GLU	E	47 - 76
d_5	4	ens_1	ALA	VAL	E	78 - 105
d_5	5	ens_1	ASP	ARG	E	107 - 271
d_6	1	ens_1	THR	THR	F	1 - 40
d_6	2	ens_1	LYS	ASP	F	44 - 47
d_6	3	ens_1	VAL	GLU	F	49 - 78
d_6	4	ens_1	ALA	VAL	F	80 - 107
d_6	5	ens_1	ASP	GLY	F	109 - 196
d_6	6	ens_1	PHE	ARG	F	205 - 281
d_7	1	ens_1	THR	THR	G	1 - 40
d_7	2	ens_1	LYS	ASP	G	45 - 48
d_7	3	ens_1	VAL	GLU	G	50 - 79
d_7	4	ens_1	ALA	VAL	G	81 - 108
d_7	5	ens_1	ASP	GLY	G	110 - 197
d_7	6	ens_1	PHE	ARG	G	209 - 285

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.442478621819, 0.674284673969, -0.591229944847), (0.673491074335, -0.185456865448, -0.715552600337), (-0.592133804157, -0.71480481917, -0.372064011249)	-51.9797497359, 91.8550554559, 55.6009498205
2	given	(-0.00492037278048, -0.930506482012, 0.36624237448), (-0.353690207385, 0.344192370287, 0.869732631006), (-0.93534968174, -0.125256932619, -0.330804585366)	121.38944028, 90.5562179058, 3.15609370344
3	given	(-0.840225828097, -0.100399803245, 0.532860617149), (-0.121640183056, -0.922762251885, -0.365668555337), (0.528416714029, -0.37206142773, 0.763116026781)	57.2713915994, 188.73730534, 22.0587492977
4	given	(-0.0481355550181, -0.341735711926, -0.938562556007), (-0.917707181095, 0.386094332153, -0.0935130816812), (0.394330442788, 0.856824293466, -0.332198181839)	36.0594401575, 78.1149929306, -121.567426009
5	given	(0.339401991803, 0.704230780542, 0.623590647539), (0.724748863807, -0.618378969626, 0.303885725781), (0.599621023956, 0.348807192674, -0.720269512036)	-45.143554179, 155.836443127, -82.1445647197
6	given	(-0.274475593265, 0.176750671426, -0.945210214107), (0.761775470821, 0.639830530441, -0.101562908442), (0.586823040411, -0.747914495424, -0.310262190375)	-31.9200662116, 58.3884240563, 98.0904810285

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Components

#1: Protein	Short chain dehydrogenase Mass: 34416.688 Da / Num. of mol.: 7 / Fragment: MyavA.01582.c.A1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Mycobacterium avium 104 (bacteria) / Strain: 104 / Gene: MAV_1937 / Plasmid: MyavA.01582.c.A1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0H2ZRP4
#2: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 1274 / Source method: isolated from a natural source / Formula: H₂O

#1: Protein

Short chain dehydrogenase

Mass: 34416.688 Da / Num. of mol.: 7 / Fragment: MyavA.01582.c.A1
Source method: isolated from a genetically manipulated source
Source: (gene. exp.)

Mycobacterium avium 104 (bacteria) / Strain: 104 / Gene: MAV_1937 / Plasmid: MyavA.01582.c.A1 / Production host:

Escherichia coli BL21(DE3) (bacteria) / References: UniProt: A0A0H2ZRP4

#2: Water

ChemComp-HOH / water

Mass: 18.015 Da / Num. of mol.: 1274 / Source method: isolated from a natural source / Formula: H₂O

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Experimental details

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.83 Å³/Da / Density % sol: 56.6 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Molecular dimensions / Calibre PACT screen, condition F1: 200mM sodium fluoride, 20% (w/V) PEG 3350: MyavA.01582.a.A1.PW29034 at 10mg/ml: tray: 217324 F1: cryo: 25% EG: puck: doh7-8.

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

ALS

/ Beamline: 5.0.1 / Wavelength: 0.9774 Å

Detector

Type: ADSC QUANTUM 315 / Detector: CCD / Date: Oct 18, 2010 / Details: Beryllium Lenses

Radiation

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

Radiation wavelength

Wavelength: 0.9774 Å / Relative weight: 1

Reflection

Resolution: 2.6→50 Å / Num. obs: 83023 / % possible obs: 99.9 % / Redundancy: 5.653 % / B_iso Wilson estimate: 30.949 Å² / CC_1/2: 0.993 / R_merge(I) obs: 0.142 / R_rim(I) all: 0.156 / Χ²: 0.909 / Net I/σ(I): 12.22

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.6-2.67	5.698	0.587	3.01	6082	0.83	0.646	100
2.67-2.74	5.69	0.497	3.59	5955	0.86	0.548	100
2.74-2.82	5.698	0.435	4.1	5773	0.893	0.479	100
2.82-2.91	5.694	0.351	5.05	5639	0.93	0.388	100
2.91-3	5.694	0.311	5.74	5435	0.944	0.343	99.9
3-3.11	5.684	0.267	6.63	5285	0.959	0.294	100
3.11-3.22	5.682	0.22	8.03	5119	0.97	0.243	100
3.22-3.36	5.691	0.179	9.83	4892	0.98	0.197	100
3.36-3.51	5.667	0.139	12.26	4715	0.988	0.153	100
3.51-3.68	5.658	0.115	14.72	4506	0.991	0.127	100
3.68-3.88	5.665	0.106	15.66	4260	0.993	0.117	100
3.88-4.11	5.636	0.089	18.22	4078	0.995	0.098	100
4.11-4.39	5.631	0.078	20.31	3814	0.995	0.086	100
4.39-4.75	5.603	0.067	22.98	3581	0.997	0.074	99.9
4.75-5.2	5.587	0.072	21.53	3282	0.996	0.08	100
5.2-5.81	5.523	0.085	18.35	2974	0.995	0.095	100
5.81-6.71	5.488	0.081	18.78	2652	0.995	0.09	99.9
6.71-8.22	5.63	0.054	26.05	2240	0.998	0.06	100
8.22-11.63	5.574	0.032	38.87	1753	0.999	0.035	99.7
11.63-50	5.328	0.027	41.08	988	0.999	0.03	98

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
PHENIX	1.20.1-4487	refinement
PDB_EXTRACT	3.27	data extraction
MoRDa		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: pdb entry 3qlj as per Morda

3qlj

Resolution: 2.6→48.37 Å / SU ML: 0.2466 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 18.7799
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.1932	1914	2.31 %	0
R_work	0.1582	81092	-	-
obs	0.159	83006	99.95 %	-

Solvent computation

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

Displacement parameters

B_iso mean: 33.36 Å²

Refinement step

Cycle: LAST / Resolution: 2.6→48.37 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	14468	0	0	1274	15742

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0041	14754
X-RAY DIFFRACTION	f_angle_d	0.6245	20039
X-RAY DIFFRACTION	f_chiral_restr	0.0465	2325
X-RAY DIFFRACTION	f_plane_restr	0.0056	2612
X-RAY DIFFRACTION	f_dihedral_angle_d	11.0966	5135

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.241559600436
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	0.342659615297
ens_1	d_4	A	X-RAY DIFFRACTION	Torsion NCS	0.335883062805
ens_1	d_5	A	X-RAY DIFFRACTION	Torsion NCS	0.298522934681
ens_1	d_6	A	X-RAY DIFFRACTION	Torsion NCS	0.378022074347
ens_1	d_7	A	X-RAY DIFFRACTION	Torsion NCS	0.514973727045

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.6-2.67	0.2481	133	0.2053	5720	X-RAY DIFFRACTION	100
2.67-2.74	0.2207	139	0.1923	5763	X-RAY DIFFRACTION	99.98
2.74-2.82	0.2431	122	0.1833	5736	X-RAY DIFFRACTION	99.98
2.82-2.91	0.2336	153	0.1765	5769	X-RAY DIFFRACTION	100
2.91-3.01	0.2277	136	0.1839	5737	X-RAY DIFFRACTION	99.93
3.01-3.13	0.2361	160	0.184	5741	X-RAY DIFFRACTION	99.97
3.13-3.28	0.2133	142	0.1764	5769	X-RAY DIFFRACTION	100
3.28-3.45	0.2049	123	0.1587	5790	X-RAY DIFFRACTION	99.97
3.45-3.66	0.1799	130	0.1497	5829	X-RAY DIFFRACTION	99.97
3.66-3.95	0.1912	133	0.1467	5783	X-RAY DIFFRACTION	99.98
3.95-4.34	0.1521	135	0.1247	5797	X-RAY DIFFRACTION	100
4.34-4.97	0.1308	123	0.1177	5825	X-RAY DIFFRACTION	99.97
4.97-6.26	0.1721	128	0.1576	5866	X-RAY DIFFRACTION	99.95
6.26-48.37	0.182	157	0.1608	5967	X-RAY DIFFRACTION	99.63

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	1.62161166636	1.23434929869	-0.152778689731	2.13668235219	1.09726693015	1.87827450505	-0.238058236857	0.0679027258859	0.144255188437	-0.228668992956	-0.00631114419248	0.153830867192	-0.157632758096	-0.455740279678	0.221081704921	0.225379039728	0.0746063942466	-0.203527831866	0.306646173737	-0.217621298523	0.463583539974	-18.6464952605	87.8019208682	-16.6861888408
2	1.02011671351	0.00758667795491	1.21483764379	3.23756689891	-0.501982073066	1.52919777006	-0.0247183248479	-0.156294822083	0.0902586039814	0.18463187283	-0.210300707536	0.481956224866	-0.205269782915	-0.468855992642	0.425664317577	0.268797118417	0.117680989766	-0.172236220559	0.386250339758	-0.301149441693	0.568613294332	-23.6338513008	90.3253546634	-7.90431521462
3	0.266526629132	0.0835063008611	0.0951992357327	0.465383942724	0.457521457964	0.459376968555	-0.0316030695024	0.0185333589088	-0.0152323701352	-0.256507744892	-0.295704653868	0.555919079743	-0.019640610572	-0.440627270927	0.16472215569	0.284348769989	-0.0336351250876	-0.0473910024673	0.334001680639	-0.256837195274	0.656311875566	-21.1102921605	77.4399546977	-9.8857783598
4	0.576127770907	0.0546303694477	0.0314727193132	0.917534134127	0.159631461717	0.602577325996	0.00667543402552	-0.0560224829992	-0.00665108007487	-0.151186485321	-0.138714951309	0.320474960645	0.023298623476	-0.202082814875	0.161497683594	0.186723836094	0.0507052491936	-0.00837828772254	0.197868821116	-0.118547713877	0.334233386864	-4.9343292606	81.2191728033	-7.04231955902
5	1.35832528446	-0.763814688372	-0.862478708802	1.04183934616	0.11984939567	0.768390298149	0.0635451427788	-0.113078701882	0.508761527951	-0.172243277102	-0.21898176082	0.14904156438	-0.445670770828	-0.279922354088	-0.026882274318	0.409166186126	0.130154084516	-0.183587098175	0.326657784236	-0.225703167512	0.562458373255	-12.4087124864	97.279608826	-11.6482968927
6	1.31410074762	0.447924176722	0.686573355585	0.345219173406	0.264421725256	1.24752958584	-0.0873142298015	-0.00947227715437	0.0691633759125	-0.308919498326	-0.0686279511617	0.14740851114	-0.108660027139	-0.000999927464632	0.0644356870948	0.307058084278	0.0487865295969	-0.0202731196754	0.136068500229	-0.068441105286	0.241373739272	6.95383430359	90.3547567738	-15.6018686332
7	1.15544878967	1.44035899082	0.367643812805	4.03044153827	-0.446029771643	1.11978309617	-0.213863073856	-0.135931539029	-0.129233065116	-0.733844393969	0.0867466342071	-0.769678313857	0.111648897795	0.20506677048	0.21345781348	0.205346961646	0.0132710586645	0.0794012712516	0.229691694456	-0.0592809004371	0.242275701816	33.6489550813	92.1835426892	-4.35911056279
8	1.93762791592	0.349431743397	-0.215195040175	6.87237856939	0.967789490829	5.94858848426	0.0566517280124	-0.0789385047197	-0.515854693018	0.301153437967	0.0582943429918	-0.504658590502	0.188665530207	0.458514566806	-0.128083178307	0.13676652791	0.11621008625	0.00785611610181	0.198192634852	0.00482257685844	0.193987341936	25.3542672849	74.9157855209	10.0417696894
9	3.30156052708	-0.560706293043	0.0932756694133	1.71778258257	0.481805464168	3.48848321374	0.0347442676211	0.0347156683282	-0.751741259733	0.0134194700519	0.0308171938013	-0.230872399865	0.71594007508	0.2413177206	-0.0280518445587	0.319810545055	0.11946001838	0.0203322537995	0.219258621024	-0.0104774905658	0.362811405332	23.9937540825	64.6865252457	8.04181769733
10	3.6213734594	-0.0654429071823	1.4673560989	2.10382778764	-0.193392776994	2.11713142911	-0.0383915629667	-0.581032846204	-0.421694604443	0.348283609983	0.0623814520099	0.0766763237084	0.221423915606	-0.147377554411	-0.0131668986068	0.278030581605	0.0340738678123	0.0505330358451	0.191518771903	-0.00681535632812	0.201974819847	15.3194186697	70.3741498394	16.4647181437
11	1.36958559784	0.178944925152	0.337732331417	0.276042377589	-0.322801497639	0.823699517913	-0.00406892967611	-0.0331789911812	-0.145599254071	-0.00466793455341	-0.00881673456055	0.0162809335674	0.128172737976	0.0171515398515	0.0250371080779	0.181564228428	0.044849598537	0.0389331511767	0.152933304548	-0.0643195337771	0.221590617957	9.41537631681	79.0074268042	3.53597557961
12	2.46907781581	-2.45356948753	-0.420249896922	5.24435384845	-0.0873044469398	2.05471922994	0.135252318024	0.400586233349	-0.489293858941	-0.53329248411	-0.137126369338	0.0383425068478	0.501438910175	0.191973621736	0.0165254287315	0.289623325557	0.0742569012674	0.0662941164891	0.31688841678	-0.125668314294	0.325247690233	22.1213161473	73.9279143281	-0.361141500591
13	0.0410622313699	-0.290419939573	-0.442958949325	2.48379289081	2.55875310472	5.31141975339	-0.0903471957461	0.0674405785315	-0.566055382921	0.0291199440183	-0.294192849489	0.38965779669	0.588980544752	-0.0437323832704	0.340568051092	0.434233046654	0.128490519218	0.100112878927	0.382662992307	-0.082650421938	0.619449060129	30.683494106	69.3666045018	-8.17502492174
14	0.5283154888	0.240919254031	0.321162636761	0.586787882234	0.0430415821273	1.29234594539	0.000470348584128	0.0879523732819	-0.00323266577869	-0.248280251513	-0.121880648692	0.0222924516562	0.0121362464163	0.190949291596	-0.04035302783	0.213180111646	0.0166109866201	0.0198023811303	0.154888531434	-0.121892405945	0.232987848426	15.0717799713	90.9203378652	-7.31169453173
15	3.14910595293	-0.177788696563	-0.215768473882	0.411986531199	0.905632279423	3.25836336822	0.143063251219	0.0813066923373	0.205657048718	-0.303613231754	-0.192433717993	0.165317292311	-0.772888285537	-0.104897496469	0.0343550885422	0.529375306762	0.10582130589	-0.184993791394	0.259360642284	-0.113241280554	0.326787169611	-1.80108006355	100.521932417	-28.6541455135
16	4.35384006618	-2.18973775741	1.69782357029	6.00018996508	0.0307953255214	4.97228893651	0.123100690959	-0.250986721368	-0.094068612485	0.308534195841	-0.0515492773151	0.244415325091	0.252056675961	-0.216226511123	-0.0372345569467	0.148419467169	-0.0153728216568	0.0452146924326	0.152452856105	-0.0245452872345	0.0688033553081	33.6396349942	112.943803619	15.1028568005
17	4.53726690052	-1.7191419941	-1.06130510655	1.05744010082	0.0381024153244	4.13574997199	-0.0896998651448	-0.00912606947591	0.386170357749	0.0690760711627	-0.139739247924	0.010988222635	-0.436388685567	0.052318345487	0.152496874413	0.208710556601	-0.00365103915174	-0.01229322348	0.120567421997	-0.0299214481038	0.146519800699	34.2108358125	120.902130774	14.1922186876
18	0.583314070138	0.23765288096	-0.456898393113	0.526320634428	-0.318449295838	2.13481738265	0.0188324657377	-0.0201711399043	-0.0469379497919	-0.0180764972258	-0.0341635217774	-0.138981712466	-0.117480363331	0.13888457106	0.0212712897524	0.125391791403	-0.0009681173118	0.0383034191532	0.145898158289	-0.0319833771918	0.180065465988	42.9689562774	114.984117108	5.06733746862
19	3.44542102632	-0.703437562822	0.679942261506	1.62801165234	0.527957311001	3.80336279796	-0.216837203493	-0.060338670616	0.517187160527	0.0757028198782	-0.0521742648459	0.708140444089	-0.706773161044	-0.341166464079	0.230814614846	0.264628864716	0.00491949706301	0.0557135445369	0.199241620593	-0.0191859831183	0.471818869235	25.8185462922	120.458423892	5.72044277612
20	0.815451505934	0.0498365078107	-0.329800371392	0.717767336459	0.0425359282901	3.31136422629	-0.0639791088006	0.109946139869	-0.0612999358732	-0.372429101838	0.0230145449253	0.105041301743	0.0230708591868	0.0229172616262	0.0717852471184	0.297896662284	0.0070406181922	-0.00883796997517	0.117388306028	-0.0292114595818	0.208182747521	32.2484290294	105.959049804	-18.1488615515
21	3.58611958859	-0.534729411903	-1.24702381408	2.87960954891	-0.372214922025	0.871919415166	-0.0519648583552	0.345244090036	-0.246410700896	-0.376612840603	-0.0275027302099	-0.0776510684086	0.232809064404	0.362004552686	0.212054132932	0.540870674186	-0.0129705543121	0.189814156007	0.32603016687	-0.0387389551204	0.226096507742	56.3096853504	113.545562307	-32.8064751287
22	0.980066426874	0.0659888129592	-0.901324156593	0.656579070985	1.68887965744	5.52815776558	-0.242975680718	0.00930042964687	-0.369099099703	-0.256088470443	-0.12587639912	-0.230888360897	0.30249317922	0.577743034115	0.0337595447811	0.538108013486	0.0641437836028	0.276280927795	0.454191912117	0.0449857108112	0.354583309804	67.3637047094	113.077731329	-27.6855665279
23	0.917962041584	0.0511234943256	-0.00742944473727	1.0923551552	-0.71599418921	2.47475440346	-0.0337615314064	0.132510601589	0.021903373559	-0.310776708607	-0.0593230345668	-0.199771902607	-0.143143028576	0.262372011496	0.1134343491	0.28887618998	-0.012118460319	0.098868993059	0.190875452177	-0.0290374267447	0.197699554646	50.7828110197	118.709669784	-17.5449297506
24	3.90599493608	1.91122715533	0.653098349733	1.05773789701	-0.331795609704	3.56437168283	0.194969154022	0.330191137877	-0.840912693929	-0.361391933664	-0.203431623803	-0.465624690869	0.763369962972	0.409521005912	-0.0384528118942	0.490297678154	0.0700614021327	0.0949668150156	0.34818791985	-0.070952950358	0.326358285682	48.3235698525	104.677710095	-27.9655388499
25	0.970064725779	0.683605122704	-0.188733575996	0.675068865194	-0.662136813303	1.5521408598	-0.118685024147	0.154150265605	-0.0464944457923	-0.394588114931	0.0601484489648	0.0371162549853	0.133903433283	-0.0510413041064	0.0202855891908	0.347454288031	0.0072651585104	-0.010766515799	0.165607184689	-0.0532575124083	0.186392252053	33.8164387132	110.260450744	-19.6060544584
26	1.71327705328	1.84050794048	-0.826671759861	2.86112481113	0.243214589699	2.06898484848	-0.181809353234	-0.108362276376	0.0213949762092	-0.0909424904325	-0.114864884843	0.564222325329	-0.1293362779	-0.165462074375	0.332206875865	0.175403081081	0.0355176318613	0.0229631432534	0.203787708307	-0.0755543986837	0.2272888217	17.032223512	101.247273078	2.2301671376
27	5.0195145036	2.51929298233	0.502471314685	4.12961686176	1.56590106316	2.09214653899	-0.203917577172	0.10794846643	0.631198601981	-0.220812364993	0.0558534452673	0.129363179468	-0.294177353657	0.14905148977	0.123280106871	1.0822485418	-0.254747441414	-0.467936736228	0.362007469451	0.134062941383	0.662269845874	22.5393783875	130.692708302	-48.1104412033
28	0.0880937444648	0.0873810658753	-0.0483659486316	0.505583690942	0.11199016792	0.121609181521	-0.135057776706	0.0908776917012	0.336196548049	-0.095397454213	0.0694960710172	0.0917590228745	-0.179793766284	-0.0151350405271	0.0951973321709	1.26443760708	-0.163641291085	-0.503326859217	0.278394204433	0.1397013958	0.763394218836	15.5773618082	133.6674091	-51.7470378159
29	0.0682583089231	0.0594546388684	0.154269088024	0.28124036369	0.165381905094	0.350191428933	-0.215702328762	0.196497290821	0.189726673863	-0.463577266831	0.0686009645209	0.174173642384	-0.564202978305	0.196214952803	0.16288913839	1.11920183718	-0.181705061471	-0.359082376428	0.326097527528	0.121618073359	0.52697965682	13.967959565	120.481055356	-56.2358964264
30	0.176227511836	-0.0403845113095	0.400250792282	0.384200868318	0.0986576965065	1.39604950671	-0.128246389711	0.210783925331	0.124062460779	-0.299742696812	0.137162646441	0.110379535559	-0.480634616724	0.221996522282	0.338435870199	1.05155787269	-0.192527524315	-0.292107028061	0.326923734054	0.0833930671335	0.361818504477	18.593949568	115.03105652	-57.4073295282
31	0.319237904866	0.248375253409	0.510208974755	0.71347101149	0.311511720421	0.823573117099	-0.392478951935	0.144276883199	0.195719095168	-0.3541495132	0.0316022409637	0.125077003307	-0.45787795173	0.0398845029278	0.00960606946272	0.825239842601	-0.0540260066681	-0.274453498431	0.181585320125	-0.0547509622575	0.380785767341	16.4276574383	112.761806856	-46.3899823675
32	1.11737388118	0.357007348977	0.866677952002	2.57952972008	0.94973618141	2.11111296767	-0.439549568966	-0.0203851809776	0.36614108403	-0.231782900336	-0.038136792744	0.26910090616	-0.487954519256	-0.192766050304	0.24389504018	0.85289240876	-0.0729311254675	-0.274236655696	0.275731829698	-0.0651302859243	0.357482793549	21.6864490455	122.04808232	-39.8381467697
33	1.68269301195	1.68404512017	-0.306522585152	3.47695386879	-0.768691328767	0.814004371246	-0.056290620761	-0.205814347532	0.222141712659	-0.217517018293	-0.174810112552	0.151885608187	-0.241748800795	0.0893625264214	0.187414624539	0.479784086103	0.0576426752539	-0.141187912818	0.252409286708	-0.0728327243067	0.232032144469	15.679587904	100.604002272	-34.2769983151
34	2.05943864327	0.263100744825	-1.94670472252	2.07036293196	1.44595909113	3.25360510615	-0.167253219253	-0.118735882509	-0.122664217685	-0.252783887804	0.110534379482	0.0446877120931	0.339589702281	0.450491941732	0.0249653780416	0.37649028104	0.0869043519614	-0.0259009273657	0.208619700006	-0.0684189483092	0.242308263002	7.32147482654	82.9396916964	-27.7078209513
35	5.54572776112	-0.1780398156	-0.496645547104	3.07618475985	1.82626330446	3.64617209758	-0.364996220731	0.0962787604586	-0.15718274164	0.156723871222	0.0877425396834	0.0675145019436	0.026934702488	-0.179389287533	0.291394216573	0.411117172616	-0.0598926096328	-0.0606773903474	0.205877271262	-0.104373252734	0.178766192872	0.0333779859997	82.9840273162	-50.7205232814
36	2.55826380454	0.565715551196	1.31813224731	5.19888636753	0.223139539582	2.38699471936	-0.286404447021	0.515381668571	-0.112750536378	-0.268671237628	0.185479527035	-0.18242009066	-0.262846129505	0.209527850092	0.0865729558033	0.42424786008	-0.0756496224898	-0.0510786339126	0.290148542186	-0.127275755333	0.236578507974	4.14807830098	82.0748068027	-58.353311769
37	1.27135479591	0.864594360911	0.385294205289	1.09549441046	0.568515337061	0.774315197411	-0.369906156463	0.10617709588	0.162807536247	-0.441729318927	0.0855753438384	0.234969246707	-0.341462538726	-0.0119501737716	0.227582877617	0.569950484234	0.0220445364443	-0.166364524981	0.200230299163	-0.0492736602532	0.292137969215	8.74274709213	99.6367494493	-45.6785702205
38	1.73677294918	-1.39201101006	0.439391302209	4.05259543122	-0.571392773654	3.70254407838	0.180178843384	0.344641470805	-0.112328469392	-0.226963473395	-0.0678596583678	-0.153049732347	-0.0828890959521	0.211485509831	-0.0383787908658	0.122628438219	0.0291333168761	0.0442222934808	0.157672107299	-0.0937282139858	0.146680439471	2.9213164542	104.071285115	24.2431362825
39	2.7541005639	0.0580125209861	-2.06065154045	4.84940237874	-1.1419452491	3.28426432168	-0.0814121401379	0.634171807708	-0.366733009148	-0.612227440915	0.0202091968844	0.69891790078	0.315541568741	-0.472943153117	0.0892784815247	0.252611632473	-0.0225125539472	-0.0158117703769	0.258009187547	-0.112953073418	0.272291788077	-4.39151387309	97.5530589747	20.9539376031
40	0.944373002659	-0.183056193167	-0.614155978502	0.614154917963	0.169851920199	0.506475071145	-0.0489290865595	0.0882364507564	-0.261302240825	-0.0821587841433	-0.0323614143003	0.0240516697236	0.0816037406742	0.026726673749	0.0704773990555	0.125843906255	-0.00282558534796	0.0151950907847	0.101813086675	-0.0308392888651	0.144179007713	-7.31513395295	103.344759318	33.9274086194
41	3.88195551488	-1.20335269446	0.710883028498	5.04329024908	-1.01184477403	4.57051694089	0.0106573062136	0.920870337284	0.0104167387115	-0.994142509915	-0.0353950584703	0.202679264144	-0.385167472748	-0.114149395865	0.0348293427422	0.246683854288	-0.0686349084832	-0.0181134720644	0.322365377974	-0.0230838703447	0.190937419672	-1.59166859862	113.361426514	20.1616794368
42	2.2354069854	-1.38230407862	-0.905807849195	2.11567206932	0.629756011758	0.363690188474	0.0158673341496	-0.0373831957477	0.18032070137	0.0217824776885	0.0236649687286	-0.158912289324	-0.040025353152	0.0654104477777	-0.0325396563033	0.0967088988126	-0.0321847669395	-0.0190048630853	0.13796359788	0.0203150669341	0.111009701384	-3.08831755695	123.269409734	39.7833080464
43	2.68650065732	-1.2896607115	-1.37954161877	3.6177839648	-0.423495836805	1.41943122236	0.00245459215877	-0.269229937479	-0.105906501572	0.35740816507	-0.114233099256	-0.143136925347	-0.358667297972	0.0849168771	0.0465252185354	0.143205769071	-0.0138772126828	-0.00677590503338	0.173620787239	-0.0112887729783	0.0895400102096	-20.5061499918	143.699832542	49.85492461

Refinement TLS group

Refine-ID: X-RAY DIFFRACTION

ID	Refine TLS-ID	Selection details	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	chain 'A' and (resid 2 through 17 )	A	A	2 - 17	1 - 16
2	2	chain 'A' and (resid 18 through 61 )	A	A	18 - 61	17 - 60
3	3	chain 'A' and (resid 62 through 90 )	A	A	62 - 90	61 - 89
4	4	chain 'A' and (resid 91 through 189 )	A	A	91 - 189	90 - 188
5	5	chain 'A' and (resid 190 through 236 )	A	A	190 - 236	189 - 221
6	6	chain 'A' and (resid 237 through 283 )	A	A	237 - 283	222 - 268
7	7	chain 'A' and (resid 284 through 304 )	A	A	284 - 304	269 - 289
8	8	chain 'B' and (resid 2 through 17 )	B	B	2 - 17	1 - 16
9	9	chain 'B' and (resid 18 through 61 )	B	B	18 - 61	17 - 60
10	10	chain 'B' and (resid 62 through 90 )	B	B	62 - 90	61 - 89
11	11	chain 'B' and (resid 91 through 192 )	B	B	91 - 192	90 - 191
12	12	chain 'B' and (resid 193 through 222 )	B	B	193 - 222	192 - 207
13	13	chain 'B' and (resid 223 through 236 )	B	B	223 - 236	208 - 221
14	14	chain 'B' and (resid 237 through 283 )	B	B	237 - 283	222 - 268
15	15	chain 'B' and (resid 284 through 304 )	B	B	284 - 304	269 - 289
16	16	chain 'C' and (resid 2 through 17 )	C	C	2 - 17	1 - 16
17	17	chain 'C' and (resid 18 through 50 )	C	C	18 - 50	17 - 44
18	18	chain 'C' and (resid 51 through 192 )	C	C	51 - 192	45 - 186
19	19	chain 'C' and (resid 193 through 236 )	C	C	193 - 236	187 - 216
20	20	chain 'C' and (resid 237 through 304 )	C	C	237 - 304	217 - 284
21	21	chain 'D' and (resid 1 through 37 )	D	D	1 - 37	1 - 37
22	22	chain 'D' and (resid 38 through 75 )	D	D	38 - 75	38 - 75
23	23	chain 'D' and (resid 76 through 192 )	D	D	76 - 192	76 - 192
24	24	chain 'D' and (resid 193 through 236 )	D	D	193 - 236	193 - 213
25	25	chain 'D' and (resid 237 through 283 )	D	D	237 - 283	214 - 260
26	26	chain 'D' and (resid 284 through 305 )	D	D	284 - 305	261 - 282
27	27	chain 'E' and (resid 2 through 17 )	E	E	2 - 17	1 - 16
28	28	chain 'E' and (resid 18 through 75 )	E	E	18 - 75	17 - 67
29	29	chain 'E' and (resid 76 through 112 )	E	E	76 - 112	68 - 104
30	30	chain 'E' and (resid 113 through 145 )	E	E	113 - 145	105 - 137
31	31	chain 'E' and (resid 146 through 189 )	E	E	146 - 189	138 - 181
32	32	chain 'E' and (resid 190 through 254 )	E	E	190 - 254	182 - 221
33	33	chain 'E' and (resid 255 through 283 )	E	E	255 - 283	222 - 250
34	34	chain 'E' and (resid 284 through 305 )	E	E	284 - 305	251 - 272
35	35	chain 'F' and (resid 2 through 17 )	F	F	2 - 17	1 - 16
36	36	chain 'F' and (resid 18 through 75 )	F	F	18 - 75	17 - 69
37	37	chain 'F' and (resid 76 through 305 )	F	F	76 - 305	70 - 282
38	38	chain 'G' and (resid 2 through 29 )	G	G	2 - 29	1 - 28
39	39	chain 'G' and (resid 30 through 50 )	G	G	30 - 50	29 - 45
40	40	chain 'G' and (resid 51 through 192 )	G	G	51 - 192	46 - 187
41	41	chain 'G' and (resid 193 through 236 )	G	G	193 - 236	188 - 217
42	42	chain 'G' and (resid 237 through 283 )	G	G	237 - 283	218 - 264
43	43	chain 'G' and (resid 284 through 305 )	G	G	284 - 305	265 - 286

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