PDB-9s02: PYCR1 in complex with 3-(2-thiazolyl)propionic acid

ID or keywords:

Entry

Database: PDB / ID: 9s02

Title

PYCR1 in complex with 3-(2-thiazolyl)propionic acid

Components

Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

Keywords

OXIDOREDUCTASE / delta-1-pyrroline-5-carboxylate reductase / PYCR1 / cancer / crystallographic fragment screening (XFS) / molecular docking / inhibitors / proline metabolism

Function / homology

Function and homology information

pyrroline-5-carboxylate reductase / pyrroline-5-carboxylate reductase activity / L-proline biosynthetic process / Glutamate and glutamine metabolism / : / negative regulation of oxidative stress-induced neuron intrinsic apoptotic signaling pathway / regulation of mitochondrial membrane potential / cellular response to oxidative stress / mitochondrial matrix / mitochondrion / identical protein binding
Similarity search - Function

Biological species

Homo sapiens (human)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 1.65 Å

Authors

Ragin-Oh, W. / Czerwonka, D. / Ruszkowski, M.

Funding support

Poland, 1items

Citation

Journal: Bioorg.Chem. / Year: 2025
Title: Crystallographic fragment screening reveals new starting points for PYCR1 inhibitor design.
Authors: Ragin-Oh, W. / Czerwonka, D. / Tran, L.H. / Forlani, G. / Ruszkowski, M.

History

Deposition	Jul 16, 2025	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Oct 15, 2025	Provider: repository / Type: Initial release

Structure viewer	Molecule: MolmilJmol/JSmol

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PDBx/mmCIF format	9s02.cif.gz	646 KB	Display	PDBx/mmCIF format
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Validation report

Summary document	9s02_validation.pdf.gz	2.3 MB	Display	wwPDB validaton report
Full document	9s02_full_validation.pdf.gz	2.3 MB	Display
Data in XML	9s02_validation.xml.gz	67.8 KB	Display
Data in CIF	9s02_validation.cif.gz	88.9 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/s0/9s02 ftp://data.pdbj.org/pub/pdb/validation_reports/s0/9s02	HTTPS FTP

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Related structure data

Related structure data	9rzzC 9s01C 9s04C C: citing same article (ref.)
Similar structure data	Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search
Experimental dataset #1	Data reference: 10.60884/NRNGS4 / Data set type: diffraction image data

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#234 - Jun 2019 MDM2 and Cancer similarity (1) #111 - Mar 2009 Hydrogenase similarity (1) #228 - Dec 2018 Directed Evolution of Enzymes similarity (1) #127 - Jul 2010 Crystallins similarity (1)

Deposited unit

A: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

B: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

C: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

D: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

E: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

hetero molecules

184 kDa, 5 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

A: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

B: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

C: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

D: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

E: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

hetero molecules

A: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

B: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

C: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

D: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

E: Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial

hetero molecules

defined by author
Evidence: gel filtration
368 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	163.674, 88.042, 116.731
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	18
Space group name H-M	P2₁2₁2
Space group name Hall	P22ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x+1/2,y+1/2,-z #4: -x,-y,z

Components on special symmetry positions

ID	Model	Components
1	1	B-625- HOH
2	1	E-518- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 1 through 5 or resid 7...
d_2	ens_1	(chain "B" and (resid 1 through 5 or resid 7...
d_3	ens_1	(chain "C" and (resid 1 through 5 or resid 7...
d_4	ens_1	(chain "D" and (resid 1 through 5 or resid 7...
d_5	ens_1	(chain "E" and (resid 1 through 5 or resid 7...

NCS domain segments:

Ens-ID: ens_1

Dom-ID	Component-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
d_1	1	MET	MET	PHE	PHE	A	A	1 - 5	1 - 5
d_1	2	GLY	GLY	ASN	ASN	A	A	7 - 123	7 - 123
d_1	3	PRO	PRO	LEU	LEU	A	A	125 - 148	125 - 148
d_1	4	GLU	GLU	PRO	PRO	A	A	150 - 198	150 - 198
d_1	5	ARG	ARG	ALA	ALA	A	A	200 - 209	200 - 209
d_1	6	LEU	LEU	ASP	ASP	A	A	211 - 273	211 - 273
d_1	7	ZZZ	ZZZ	ZZZ	ZZZ	A	F	301
d_1	8	EDO	EDO	EDO	EDO	A	G	304
d_1	9	EDO	EDO	EDO	EDO	A	H	305
d_2	1	MET	MET	PHE	PHE	B	B	1 - 5	6 - 10
d_2	2	GLY	GLY	ASN	ASN	B	B	7 - 123	12 - 128
d_2	3	PRO	PRO	LEU	LEU	B	B	125 - 148	130 - 153
d_2	4	GLU	GLU	PRO	PRO	B	B	150 - 198	155 - 203
d_2	5	ARG	ARG	ALA	ALA	B	B	200 - 209	205 - 214
d_2	6	LEU	LEU	ASP	ASP	B	B	211 - 273	216 - 278
d_2	7	ZZZ	ZZZ	ZZZ	ZZZ	B	L	301
d_2	8	EDO	EDO	EDO	EDO	B	M	304
d_2	9	EDO	EDO	EDO	EDO	B	N	305
d_3	1	MET	MET	PHE	PHE	C	C	1 - 5	1 - 5
d_3	2	GLY	GLY	ASN	ASN	C	C	7 - 123	7 - 123
d_3	3	PRO	PRO	LEU	LEU	C	C	125 - 148	125 - 148
d_3	4	GLU	GLU	PRO	PRO	C	C	150 - 198	150 - 198
d_3	5	ARG	ARG	ALA	ALA	C	C	200 - 209	200 - 209
d_3	6	LEU	LEU	ASP	ASP	C	C	211 - 273	211 - 273
d_3	7	ZZZ	ZZZ	ZZZ	ZZZ	C	R	301
d_3	8	EDO	EDO	EDO	EDO	C	S	304
d_3	9	EDO	EDO	EDO	EDO	C	T	305
d_4	1	MET	MET	PHE	PHE	D	D	1 - 5	3 - 7
d_4	2	GLY	GLY	ASN	ASN	D	D	7 - 123	9 - 125
d_4	3	PRO	PRO	LEU	LEU	D	D	125 - 148	127 - 150
d_4	4	GLU	GLU	PRO	PRO	D	D	150 - 198	152 - 200
d_4	5	ARG	ARG	ALA	ALA	D	D	200 - 209	202 - 211
d_4	6	LEU	LEU	ASP	ASP	D	D	211 - 273	213 - 275
d_4	7	ZZZ	ZZZ	ZZZ	ZZZ	D	W	301
d_4	8	EDO	EDO	EDO	EDO	D	X	304
d_4	9	EDO	EDO	EDO	EDO	D	Y	306
d_5	1	MET	MET	PHE	PHE	E	E	1 - 5	1 - 5
d_5	2	GLY	GLY	ASN	ASN	E	E	7 - 123	7 - 123
d_5	3	PRO	PRO	LEU	LEU	E	E	125 - 148	125 - 148
d_5	4	GLU	GLU	PRO	PRO	E	E	150 - 198	150 - 198
d_5	5	ARG	ARG	ALA	ALA	E	E	200 - 209	200 - 209
d_5	6	LEU	LEU	ASP	ASP	E	E	211 - 273	211 - 273
d_5	7	ZZZ	ZZZ	ZZZ	ZZZ	E	DA	301
d_5	8	EDO	EDO	EDO	EDO	E	EA	304
d_5	9	EDO	EDO	EDO	EDO	E	FA	305

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.2925428108, 0.00894664378765, -0.956210573783), (-0.000802504439429, -0.999958177025, -0.00911044381526), (-0.956252090108, -0.00189783161086, 0.292537755511)	82.80496047, 88.7711658571, 61.6608277175
2	given	(0.300051797447, 0.00161767990824, -0.953921538681), (-0.00873083712482, 0.999961333728, -0.00105049102394), (0.953882954734, 0.00864373530402, 0.300054319263)	83.4117664718, 0.209892148961, 60.6890210598
3	given	(0.806923551102, 0.000730097374954, -0.590655440706), (-0.00418891080004, -0.999967014098, -0.00695871702314), (-0.590641037944, 0.00808935560609, -0.806893875687)	51.471139378, 88.6868223384, 157.678988119
4	given	(-0.80905834674, 0.00174908201271, -0.587725728791), (0.00449421327065, 0.999984746531, -0.003210724549), (0.587711148114, -0.00523902826528, -0.809053866541)	51.2224651655, 0.123359747929, 158.519989195

#1: Protein	Isoform 3 of Pyrroline-5-carboxylate reductase 1, mitochondrial / P5C reductase 1 / P5CR 1 Mass: 36075.453 Da / Num. of mol.: 5 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Homo sapiens (human) / Gene: PYCR1 Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria) References: UniProt: P32322, pyrroline-5-carboxylate reductase
#2: Chemical	ChemComp-R9M / 3-(1,3-thiazol-2-yl)propanoic acid Mass: 157.190 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₆H₇NO₂S / Feature type: SUBJECT OF INVESTIGATION
#3: Chemical	... ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 38 / Source method: obtained synthetically / Formula: C₂H₆O₂
#4: Chemical	ChemComp-DMS / DIMETHYL SULFOXIDE Mass: 78.133 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₂H₆OS / Comment: DMSO, precipitant*YM
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 724 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y
Has protein modification	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: 2.33 Å³/Da / Density % sol: 47.24 %
Crystal grow	Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Based on Morpheus 2.34 condition (Molecular Dimension), containing 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M sodium citrate tribasic, 0.02 M potassium sodium tartrate, 0.02 M ...Details: Based on Morpheus 2.34 condition (Molecular Dimension), containing 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M sodium citrate tribasic, 0.02 M potassium sodium tartrate, 0.02 M sodium oxamate, 0.1 M Tris (base), BICINE pH 8.5, 20% ethylene glycol, 10% PEG 8000, and supplemented with 10% ethylene glycol for cryoprotection.

Crystal

Density Matthews: 2.33 Å³/Da / Density % sol: 47.24 %

Crystal grow

Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: Based on Morpheus 2.34 condition (Molecular Dimension), containing 0.02 M sodium formate, 0.02 M ammonium acetate, 0.02 M sodium citrate tribasic, 0.02 M potassium sodium tartrate, 0.02 M ...

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Data collection

Diffraction	Mean temperature: 100 K / Serial crystal experiment: N
Diffraction source	Source: SYNCHROTRON / Site: MAX IV / Beamline: BioMAX / Wavelength: 0.9763 Å
Detector	Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Nov 12, 2023
Radiation	Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength	Wavelength: 0.9763 Å / Relative weight: 1
Reflection	Resolution: 1.65→37.11 Å / Num. obs: 202193 / % possible obs: 100 % / Redundancy: 13.7 % / B_iso Wilson estimate: 28.23 Å² / CC_1/2: 1 / R_merge(I) obs: 0.074 / R_rim(I) all: 0.077 / Net I/σ(I): 19.84
Reflection shell	Resolution: 1.65→1.75 Å / Redundancy: 13.8 % / R_merge(I) obs: 1.98 / Mean I/σ(I) obs: 1.46 / Num. unique obs: 32339 / CC_1/2: 0.72 / R_rim(I) all: 2 / % possible all: 99.8

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Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
XDS		data reduction
XSCALE		data scaling
REFMAC		phasing

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT / Resolution: 1.65→37.11 Å / SU ML: 0.1876 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 22.1415
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.193	2000	0.99 %
R_work	0.1739	200058	-
obs	0.1741	202058	99.9 %

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 43.11 Å²

Refinement step

Cycle: LAST / Resolution: 1.65→37.11 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10091	0	222	724	11037

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0099	10555
X-RAY DIFFRACTION	f_angle_d	1.0121	14234
X-RAY DIFFRACTION	f_chiral_restr	0.0657	1697
X-RAY DIFFRACTION	f_plane_restr	0.0085	1832
X-RAY DIFFRACTION	f_dihedral_angle_d	12.0581	3864

Refine LS restraints NCS

Ens-ID	Dom-ID	Asym-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	A	X-RAY DIFFRACTION	Torsion NCS	0.407400033436
ens_1	d_3	A	A	X-RAY DIFFRACTION	Torsion NCS	0.602725168321
ens_1	d_4	A	A	X-RAY DIFFRACTION	Torsion NCS	1.05340635798
ens_1	d_5	A	A	X-RAY DIFFRACTION	Torsion NCS	0.418574457971

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 (%)
1.65-1.69	0.3313	141	0.3217	14113	X-RAY DIFFRACTION	99.42
1.69-1.74	0.33	141	0.2936	14124	X-RAY DIFFRACTION	99.87
1.74-1.79	0.2868	141	0.2547	14136	X-RAY DIFFRACTION	99.94
1.79-1.85	0.2713	143	0.2321	14189	X-RAY DIFFRACTION	99.96
1.85-1.91	0.2556	141	0.2128	14231	X-RAY DIFFRACTION	99.92
1.91-1.99	0.2679	142	0.2055	14162	X-RAY DIFFRACTION	99.89
1.99-2.08	0.2012	142	0.1708	14205	X-RAY DIFFRACTION	99.91
2.08-2.19	0.1741	143	0.1671	14279	X-RAY DIFFRACTION	99.99
2.19-2.33	0.1839	143	0.1572	14234	X-RAY DIFFRACTION	99.97
2.33-2.51	0.1853	142	0.1633	14280	X-RAY DIFFRACTION	99.98
2.51-2.76	0.1885	143	0.1638	14351	X-RAY DIFFRACTION	99.97
2.76-3.16	0.1561	144	0.163	14376	X-RAY DIFFRACTION	99.99
3.16-3.98	0.1746	145	0.1599	14484	X-RAY DIFFRACTION	100
3.98-37.11	0.1912	149	0.1686	14894	X-RAY DIFFRACTION	99.84

Refinement TLS params.

Method: refined / Refine-ID: X-RAY DIFFRACTION

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	5.36254342487	3.29044396751	-1.38133816717	7.29897854476	-1.18809172496	9.0418440946	-0.250597311388	0.357525042176	0.295328880081	-1.34628579719	0.11989675961	1.09144702856	-0.540713307436	-0.567889470973	0.109747310548	0.777483781572	0.0542085625645	-0.149165305985	0.404883103792	-0.00696113059677	0.47744715898	11.258	26.627	44.306
2	5.04201979778	-2.07289615135	2.22422704735	6.44894961218	-0.674134862554	6.07590436885	0.0677762221413	0.27966401496	-0.453106913334	-0.795099928825	0.0500135682387	0.716883164329	-0.0912323515483	-0.387635878032	-0.104061987773	0.470874756844	-0.0145870476957	-0.0101154014702	0.285568867217	-0.0493616518372	0.448086941476	11.633	13.306	51.182
3	1.80032066003	-0.619387344316	0.295968901251	7.63683899709	-0.886072184123	0.948442114328	0.0267725944486	0.156135648045	-0.185283890842	-0.596010604509	-0.00738359483205	-0.552701214526	0.0525234741898	0.0983948214648	-0.013653193512	0.348361046062	-0.000590444992208	0.105279031197	0.277282755189	-0.0387729337857	0.306634578925	22.745	21.473	56.124
4	1.40821220681	-1.73370657515	-0.146646133185	4.10324063896	0.254489294606	0.357875441051	0.0215715120453	0.0228679004924	-0.062497567416	-0.212229842243	0.00956518121733	0.068874707054	0.0624590694269	0.0248611960934	-0.0201853121355	0.244247840408	-0.00374281497566	0.01343133597	0.24571946981	-0.0119784884446	0.159247320634	12.854	44.203	63.667
5	6.52428617294	3.04736264228	1.48658309659	2.82223071864	-1.5140971369	3.82115498134	0.232462972257	-0.0686626916711	0.0230170459553	-0.0334605375911	-0.242786821183	-0.918910652417	0.142004078474	0.730073381673	-0.124816085665	0.319575589041	0.0604899646798	0.0903068086336	0.385785724296	0.00722908041479	0.39235959643	28.651	47.288	72.282
6	2.46527985451	1.27032909247	0.381576233792	4.68390527108	0.323241366111	1.26012780503	0.022051705636	0.0400417968733	-0.268516544168	-0.208762120118	-0.0137569903736	-0.0436745859927	0.115720761296	-0.0156193676374	-0.0401411422504	0.170103988184	0.0219335723961	0.00879559926926	0.225907684489	0.0238277243091	0.157448637846	12.255	37.333	75.04
7	6.0955781908	2.2778746219	0.480491914877	5.58758998922	4.63157609235	7.35943620887	-0.275016845034	0.370127870834	0.0300118241043	-0.487586835547	0.27127903627	-0.52151826234	-0.285818474412	0.454253951702	0.0194401158619	0.274603175869	0.0107534908808	0.0763134848294	0.321164850376	0.0550492425735	0.435151249559	35.128	63.183	57.755
8	7.22570746813	-1.97636550068	-1.46661322564	2.93137873151	1.8531646753	3.07097691765	0.308321161679	-1.22834449877	-0.126727552776	2.04418554943	0.208024042032	-1.47264999158	0.539131821833	0.628341668769	-0.532863068786	0.830805434993	-0.0011583986218	-0.150456972002	0.550543316498	0.0207445552019	0.609537834514	40.812	60.493	71.092
9	5.31879802392	-1.74033736783	1.33203686968	3.08723906085	0.328265016854	2.863931354	-0.0890067443228	-0.291291492643	0.23864862681	0.238457739357	0.0811422178972	-0.278960895227	-0.282498651534	0.192585598686	0.0243929633713	0.352695766757	-0.0221685232733	0.0591086939987	0.30823424717	0.021592053979	0.513983609405	32.234	73.855	65.479
10	1.89331091414	-0.376479628216	0.288068073931	4.57477963235	-0.0924889641685	0.933958447021	-0.049868448047	0.195201622591	0.233945025702	-0.361398252034	0.0573333908288	0.0240147938291	-0.0969610052809	-0.00836961557053	-0.01258696145	0.335934632163	-0.000822564608468	0.0773977303624	0.288722799081	0.0496756433158	0.325842328	22.89	68.944	57.618
11	0.835016376703	-0.216224179369	-0.0579542181251	3.65808921001	-1.20014412944	0.98735641591	-0.000874124867429	0.0881327037124	0.111836241073	-0.172663456389	-0.0112628833656	-0.175501434687	-0.0174686420823	-0.0143947784139	0.0391344544097	0.181178550111	-0.00759813450225	0.0334268816035	0.224942674721	-0.00693869610272	0.182703507456	18.209	44.862	67.019
12	1.83690813428	0.707105333847	0.381468744014	3.60039871668	0.56433459996	1.71627059596	-0.0205522672827	0.105400502979	0.131086304312	-0.129163130157	0.0235234565971	-0.0709096403277	-0.114852747746	0.0132317853938	-0.00591385945186	0.163479686911	0.0317340888422	0.016102757997	0.247163381456	0.0195227053759	0.162376605156	7.132	48.335	68.177
13	9.13330698935	1.17465977974	4.83546900663	6.01724831793	3.10307900518	7.33001799764	0.06603926306	0.282649325287	0.669416791281	-0.399515788754	-0.22496088466	-0.721837442832	-0.191358859168	0.125483439127	0.151269443245	0.30688607481	0.0136135527477	0.141033259889	0.315589418348	0.0595918220256	0.61037394617	42.671	26.85	88.895
14	8.19415745969	3.51827014573	0.266548142872	5.34755344573	2.70074906525	4.35168299238	-0.12209663377	1.21692823062	0.882285969172	-2.20794000226	0.142503750785	-0.975337900924	-1.19177856466	0.210382165279	0.199257903957	0.980706338611	0.138206733229	0.230419478611	0.558056925628	0.189706120301	0.935414634475	46.437	26.818	82.093
15	4.54971737986	-0.0532551969496	-2.21669816022	6.02973469711	-1.46055223372	5.55703121526	0.00082229016131	0.369602183024	0.100003182264	-0.866498629712	-0.00017058891944	-0.53142914602	0.447691882708	0.122469615513	0.0217429780435	0.438477965524	0.0547239396434	0.018980367705	0.257523465444	-0.000478139103099	0.421433020703	37.999	13.328	87.292
16	1.07182465909	0.789825150397	-0.109899342111	8.3324357101	-1.03141366496	1.91131591812	-0.00604297980508	-0.136066120256	0.0834734220026	0.305409736946	0.015451325856	-0.756695183572	0.20304087473	0.164744066088	-0.0207681031799	0.249191692699	0.0296162735712	-0.0643392065356	0.280194508416	-0.0118271046088	0.386013902008	37.168	21.342	99.174
17	0.652460518552	-0.470095532419	0.176545832793	3.1284321586	-0.933916098318	0.749813453954	0.00195196987221	-0.0214072863629	-0.055442296855	-0.0937425338204	-0.0110922889204	-0.192893134329	0.0654959111068	0.0412562563133	0.0534335126262	0.161163099682	0.00840052389968	-0.00335398602061	0.241945606699	-0.00856333574268	0.238451534593	26.674	43.22	93.224
18	1.11783415954	-0.399056903744	0.0418295218601	4.11303462322	1.26373139165	2.15856728161	-0.0129475477042	-0.0521290334122	-0.068942172787	0.131781959824	0.0726784053225	-0.131492831778	0.174693416281	0.0588320330489	-0.0702940329013	0.151182387902	-0.00812681973537	0.0014047681681	0.246854631816	0.031690114616	0.193886323342	17.101	39.743	98.772
19	2.55072072883	-2.17019604215	-0.00535800923848	7.99668084679	0.301575770147	3.95332948159	-0.0342010186969	-0.157625000702	0.00282753578417	0.586383669992	0.0975919000855	0.294798267543	-0.0558376033089	-0.210095785902	-0.0774784857737	0.333276500006	-0.075752187454	-0.0630596300617	0.294070366098	0.0236357273309	0.290478867204	32.932	67.131	114.503
20	0.725846285375	0.223909862412	-0.366816251859	4.61936201036	-0.000583054683175	1.87048332632	0.0247238331257	0.0539052738417	0.0853307252203	-0.240304985494	0.0508111691611	-0.265481548133	-0.272144664296	0.156840809809	-0.0884618142827	0.280533222374	-0.0460902462456	-0.0536169806668	0.279983319728	0.018516477237	0.379625804703	35.113	70.019	100.732
21	1.25579027157	1.43989796147	-0.149623677097	4.52696696036	-0.583683546728	0.589562658022	0.0165172492778	-0.0088747857243	0.0541373213522	0.178971653429	-0.00788213882589	-0.0772567445105	-0.0671676440985	0.042659042148	0.0271205232062	0.187392288464	0.00774016118334	-0.0403051940017	0.245072930751	-0.0189821863704	0.202240377925	24.639	44.812	98.689
22	1.73513438812	-0.273428609412	-0.395629336143	3.22179783916	0.399970121382	1.79921228685	0.0552373986897	-0.0100064117311	0.130950705364	0.0491884225682	-0.0118681706319	-0.249708449468	-0.113849673837	0.0660846449721	-0.069398762619	0.158651787145	-0.0114178317902	-0.0263532773549	0.237430288436	0.0303335630268	0.194418092611	20.92	48.258	88.341
23	5.36504364506	-2.09478168159	4.20328497976	7.050791327	2.04996041231	8.30784610641	-0.0623034163573	0.246766255461	0.398545821799	0.295651947327	-0.0707790203824	-1.44581744666	-0.230507773319	0.661416353371	0.0621894858079	0.446799199133	-0.0530805310484	-0.123906895105	0.341791620116	0.075351415356	0.594025669416	16.081	26.696	129.139
24	2.14438018819	-0.543451435007	0.283105332113	4.55466724883	-0.581499501263	1.27814413386	0.00885962858905	-0.157695940298	-0.360366502317	0.335161593478	0.00286612975113	-0.253740076691	0.234060744145	0.0957172100037	-0.0234301052772	0.42945561168	-0.00929967173426	-0.0367184879719	0.289998219459	0.0503534342486	0.323279977047	5.36	17.934	124.017
25	1.17538987684	0.335061017153	0.106517133839	1.54817675487	0.0827515110514	0.727831869866	-0.00305305239605	-0.0512021561116	-0.11026669737	0.198366838733	0.0128885426493	-0.0204000562084	0.0477271775629	-0.0312040242303	-0.0071393949757	0.219929981199	0.00637346179655	0.00977752988473	0.223606194359	0.00961087309506	0.156895255519	-1.002	43.959	110.662

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 1:48 )	A	1 - 48
2	X-RAY DIFFRACTION	2	( CHAIN A AND RESID 49:110 )	A	49 - 110
3	X-RAY DIFFRACTION	3	( CHAIN A AND RESID 111:163 )	A	111 - 163
4	X-RAY DIFFRACTION	4	( CHAIN A AND RESID 164:218 )	A	164 - 218
5	X-RAY DIFFRACTION	5	( CHAIN A AND RESID 219:231 )	A	219 - 231
6	X-RAY DIFFRACTION	6	( CHAIN A AND RESID 232:273 )	A	232 - 273
7	X-RAY DIFFRACTION	7	( CHAIN B AND RESID -4:33 )	B	-4 - 33
8	X-RAY DIFFRACTION	8	( CHAIN B AND RESID 34:48 )	B	34 - 48
9	X-RAY DIFFRACTION	9	( CHAIN B AND RESID 49:100 )	B	49 - 100
10	X-RAY DIFFRACTION	10	( CHAIN B AND RESID 101:161 )	B	101 - 161
11	X-RAY DIFFRACTION	11	( CHAIN B AND RESID 162:219 )	B	162 - 219
12	X-RAY DIFFRACTION	12	( CHAIN B AND RESID 220:273 )	B	220 - 273
13	X-RAY DIFFRACTION	13	( CHAIN C AND RESID 1:22 )	C	1 - 22
14	X-RAY DIFFRACTION	14	( CHAIN C AND RESID 23:48 )	C	23 - 48
15	X-RAY DIFFRACTION	15	( CHAIN C AND RESID 49:110 )	C	49 - 110
16	X-RAY DIFFRACTION	16	( CHAIN C AND RESID 111:161 )	C	111 - 161
17	X-RAY DIFFRACTION	17	( CHAIN C AND RESID 162:219 )	C	162 - 219
18	X-RAY DIFFRACTION	18	( CHAIN C AND RESID 220:273 )	C	220 - 273
19	X-RAY DIFFRACTION	19	( CHAIN D AND RESID -1:85 )	D	-1 - 85
20	X-RAY DIFFRACTION	20	( CHAIN D AND RESID 86:161 )	D	86 - 161
21	X-RAY DIFFRACTION	21	( CHAIN D AND RESID 162:218 )	D	162 - 218
22	X-RAY DIFFRACTION	22	( CHAIN D AND RESID 219:273 )	D	219 - 273
23	X-RAY DIFFRACTION	23	( CHAIN E AND RESID 1:48 )	E	1 - 48
24	X-RAY DIFFRACTION	24	( CHAIN E AND RESID 49:176 )	E	49 - 176
25	X-RAY DIFFRACTION	25	( CHAIN E AND RESID 177:273 )	E	177 - 273

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