PDB-9s04: PYCR1 in complex with 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-...

ID or keywords:

Entry

Database: PDB / ID: 9s04

Title

PYCR1 in complex with 1-(2,4-Difluorophenyl)-2-(1H-1,2,4-triazol-1- yl)ethanone

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: 1.57 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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Validation report

Summary document	9s04_validation.pdf.gz	2 MB	Display	wwPDB validaton report
Full document	9s04_full_validation.pdf.gz	1.9 MB	Display
Data in XML	9s04_validation.xml.gz	69.1 KB	Display
Data in CIF	9s04_validation.cif.gz	89.5 KB	Display
Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/s0/9s04 ftp://data.pdbj.org/pub/pdb/validation_reports/s0/9s04	HTTPS FTP

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Related structure data

Related structure data	9rzzC 9s01C 9s02C 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/VLUTJ1 / 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) #228 - Dec 2018 Directed Evolution of Enzymes similarity (2) #111 - Mar 2009 Hydrogenase 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

183 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
365 kDa, 10 polymers
Search similar-shape structures of this assembly by Omokage search (details)

Unit cell

Length a, b, c (Å)	163.780, 88.001, 116.812
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-647- HOH

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 1 through 123 or resid 125...
d_2	ens_1	(chain "B" and (resid 1 through 123 or resid 125...
d_3	ens_1	(chain "C" and (resid 1 through 123 or resid 125...
d_4	ens_1	(chain "D" and (resid 1 through 123 or resid 125...
d_5	ens_1	(chain "E" and (resid 1 through 123 or resid 125...

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	ASN	ASN	A	A	1 - 123	1 - 123
d_1	2	PRO	PRO	LEU	LEU	A	A	125 - 148	125 - 148
d_1	3	GLU	GLU	PRO	PRO	A	A	150 - 198	150 - 198
d_1	4	ARG	ARG	VAL	VAL	A	A	200 - 203	200 - 203
d_1	5	LEU	LEU	ALA	ALA	A	A	205 - 209	205 - 209
d_1	6	LEU	LEU	ASP	ASP	A	A	211 - 273	211 - 273
d_1	7	TLA	TLA	TLA	TLA	A	F	301
d_1	8	ZZZ	ZZZ	ZZZ	ZZZ	A	G	304
d_2	1	MET	MET	ASN	ASN	B	B	1 - 123	1 - 123
d_2	2	PRO	PRO	LEU	LEU	B	B	125 - 148	125 - 148
d_2	3	GLU	GLU	PRO	PRO	B	B	150 - 198	150 - 198
d_2	4	ARG	ARG	VAL	VAL	B	B	200 - 203	200 - 203
d_2	5	LEU	LEU	ALA	ALA	B	B	205 - 209	205 - 209
d_2	6	LEU	LEU	ASP	ASP	B	B	211 - 273	211 - 273
d_2	7	TLA	TLA	TLA	TLA	B	I	302
d_2	8	ZZZ	ZZZ	ZZZ	ZZZ	B	J	304
d_3	1	MET	MET	ASN	ASN	C	C	1 - 123	1 - 123
d_3	2	PRO	PRO	LEU	LEU	C	C	125 - 148	125 - 148
d_3	3	GLU	GLU	PRO	PRO	C	C	150 - 198	150 - 198
d_3	4	ARG	ARG	VAL	VAL	C	C	200 - 203	200 - 203
d_3	5	LEU	LEU	ALA	ALA	C	C	205 - 209	205 - 209
d_3	6	LEU	LEU	ASP	ASP	C	C	211 - 273	211 - 273
d_3	7	TLA	TLA	TLA	TLA	C	L	301
d_3	8	ZZZ	ZZZ	ZZZ	ZZZ	C	M	304
d_4	1	MET	MET	ASN	ASN	D	D	1 - 123	1 - 123
d_4	2	PRO	PRO	LEU	LEU	D	D	125 - 148	125 - 148
d_4	3	GLU	GLU	PRO	PRO	D	D	150 - 198	150 - 198
d_4	4	ARG	ARG	VAL	VAL	D	D	200 - 203	200 - 203
d_4	5	LEU	LEU	ALA	ALA	D	D	205 - 209	205 - 209
d_4	6	LEU	LEU	ASP	ASP	D	D	211 - 273	211 - 273
d_4	7	TLA	TLA	TLA	TLA	D	O	301
d_4	8	ZZZ	ZZZ	ZZZ	ZZZ	D	P	304
d_5	1	MET	MET	ASN	ASN	E	E	1 - 123	1 - 123
d_5	2	PRO	PRO	LEU	LEU	E	E	125 - 148	125 - 148
d_5	3	GLU	GLU	PRO	PRO	E	E	150 - 198	150 - 198
d_5	4	ARG	ARG	VAL	VAL	E	E	200 - 203	200 - 203
d_5	5	LEU	LEU	ALA	ALA	E	E	205 - 209	205 - 209
d_5	6	LEU	LEU	ASP	ASP	E	E	211 - 273	211 - 273
d_5	7	TLA	TLA	TLA	TLA	E	S	301
d_5	8	ZZZ	ZZZ	ZZZ	ZZZ	E	T	304

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.284492913266, 0.0133727110483, -0.958584869952), (-0.00640729161003, -0.999906896767, -0.0120475894325), (-0.958656731534, 0.00271447897926, 0.284552108916)	82.7024245062, 89.0398192555, 62.1157053266
2	given	(0.30695924487, 0.00124815062938, -0.951721841774), (-0.00614178269257, 0.999980914975, -0.000669470995732), (0.951702842538, 0.00605076904726, 0.306961052415)	83.2128228194, 0.159481535329, 60.4061279905
3	given	(0.814046585388, -0.000171286945, -0.580799558779), (-0.00838633649081, -0.99989917098, -0.0114593732198), (-0.580739034488, 0.0141992441739, -0.813965942339)	50.8579926483, 89.0138183297, 157.817460242
4	given	(-0.808013317803, 0.00323162812101, -0.589155357128), (0.00613791088575, 0.999976861673, -0.00293294522697), (0.589132246871, -0.00598604188369, -0.808014457173)	51.237976452, 0.114992725609, 158.528958142

#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-TLA / L(+)-TARTARIC ACID Mass: 150.087 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₄H₆O₆
#3: Chemical	ChemComp-A1JKQ / 1-[2,4-bis(fluoranyl)phenyl]-2-(1,2,4-triazol-1-yl)ethanone / (6S)-2-AMINO-4-OXO-3,4,5,6,7,8-HEXAHYDROPTERIDINE-6-CARBALDEHYDE Mass: 223.179 Da / Num. of mol.: 5 / Source method: obtained synthetically / Formula: C₁₀H₇F₂N₃O / Feature type: SUBJECT OF INVESTIGATION
#4: Chemical	ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₆O₂
#5: Water	ChemComp-HOH / water Mass: 18.015 Da / Num. of mol.: 842 / 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: 2.92 Å³/Da / Density % sol: 57.81 %
Crystal grow	Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Based on Morpheus 2.34 condition (Molecular Dimensions) ), 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 Dimensions) ), 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: 2.92 Å³/Da / Density % sol: 57.81 %

Crystal grow

Temperature: 291.15 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: Based on Morpheus 2.34 condition (Molecular Dimensions) ), 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 EIGER 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: 1.57→38.64 Å / Num. obs: 234708 / % possible obs: 100 % / Redundancy: 13.6 % / B_iso Wilson estimate: 27.8 Å² / CC_1/2: 1 / R_merge(I) obs: 0.06 / R_rim(I) all: 0.06 / Net I/σ(I): 20.46
Reflection shell	Resolution: 1.57→1.67 Å / R_merge(I) obs: 2.03 / Mean I/σ(I) obs: 1.41 / Num. unique obs: 37624 / CC_1/2: 0.76 / R_rim(I) all: 2.11

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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: 1.57→38.64 Å / SU ML: 0.237 / Cross valid method: FREE R-VALUE / σ(F): 1.35 / Phase error: 24.2847
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection
R_free	0.2052	1998	0.85 %
R_work	0.1848	232477	-
obs	0.185	234475	99.89 %

Solvent computation

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

Displacement parameters

B_iso mean: 44.7 Å²

Refinement step

Cycle: LAST / Resolution: 1.57→38.64 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	10025	0	154	842	11021

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0057	10435
X-RAY DIFFRACTION	f_angle_d	0.8221	14132
X-RAY DIFFRACTION	f_chiral_restr	0.0524	1687
X-RAY DIFFRACTION	f_plane_restr	0.0078	1827
X-RAY DIFFRACTION	f_dihedral_angle_d	11.37	3789

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	0.57337806303
ens_1	d_3	A	A	X-RAY DIFFRACTION	Torsion NCS	0.517641607723
ens_1	d_4	A	A	X-RAY DIFFRACTION	Torsion NCS	0.65479858941
ens_1	d_5	A	A	X-RAY DIFFRACTION	Torsion NCS	0.516239424063

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 (%)
1.57-1.61	0.4293	141	0.4072	16417	X-RAY DIFFRACTION	99.64
1.61-1.65	0.3946	141	0.3389	16432	X-RAY DIFFRACTION	99.86
1.65-1.7	0.2752	141	0.2815	16484	X-RAY DIFFRACTION	99.89
1.7-1.76	0.278	143	0.2553	16488	X-RAY DIFFRACTION	99.83
1.76-1.82	0.2428	140	0.2241	16438	X-RAY DIFFRACTION	99.79
1.82-1.89	0.2199	142	0.2058	16498	X-RAY DIFFRACTION	99.92
1.89-1.98	0.2253	142	0.2096	16549	X-RAY DIFFRACTION	99.89
1.98-2.08	0.206	142	0.1868	16483	X-RAY DIFFRACTION	99.87
2.08-2.21	0.209	143	0.1741	16640	X-RAY DIFFRACTION	99.98
2.21-2.38	0.2033	142	0.1737	16600	X-RAY DIFFRACTION	99.96
2.38-2.62	0.2091	144	0.1789	16614	X-RAY DIFFRACTION	99.98
2.62-3	0.1685	143	0.1788	16738	X-RAY DIFFRACTION	99.99
3-3.78	0.1826	145	0.1695	16828	X-RAY DIFFRACTION	99.99
3.78-38.64	0.2023	149	0.1711	17268	X-RAY DIFFRACTION	99.83

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	8.74481297905	5.53562397624	-1.52246191981	4.65416852681	-3.82307356566	9.391867236	-0.235778540733	-0.0919861449287	0.264757635148	-1.00312021321	0.0895674610463	0.442461529034	-0.531829137136	-0.171483002739	0.0655700981819	0.707133337619	0.0972838377088	-0.0458194175596	0.338218496491	-0.0109681784145	0.391304575062	14.594052188	26.6388613637	47.1962100972
2	3.04245244661	1.48583071648	3.1354919426	9.45080045299	-1.45100031297	7.58602762318	-0.115693194051	-0.122486458706	0.491118963853	-1.33290606364	0.0264308061228	1.7095675825	-0.188762838881	-0.948793080009	0.0577615666335	0.908466806145	0.075936164141	-0.207750487292	0.54236713797	-0.0328888827281	0.620849705209	9.28181673175	27.0521444578	42.1574113633
3	2.99150911316	-0.606148441279	1.80165334515	6.83996917427	-1.09240343392	4.14276868988	-0.0461058788749	0.0820978241367	-0.281306290046	-0.881749202256	0.02733823858	0.808277609519	0.109736791329	-0.446335177004	-0.0249065404095	0.486145290175	0.0131276775425	-0.0714896580774	0.309632801253	-0.0590624875922	0.460207455733	11.4468510528	12.9181245672	51.18070641
4	1.23934073475	-0.500562429039	0.270790762648	2.50527942855	-0.489155254821	0.937607579581	0.0325224857568	0.0809208460613	-0.189689004143	-0.29709775255	-0.028730161475	-0.136776203043	0.119028083567	0.0619416572316	0.0106243256476	0.382496374778	0.0163459682185	0.0788709786294	0.267249377981	-0.0369680709836	0.364860732019	20.0045785754	19.95741777	56.4530792611
5	4.01086522858	-2.22335366689	-3.63245664302	2.9398595775	4.64301219627	7.39490658504	0.0785092427769	0.302028449316	-0.170808983384	-0.302031942763	0.073830270449	-0.771319171651	-0.082557281307	0.377818714947	-0.0376738701193	0.300141910165	-0.0158701988993	0.117146917495	0.264315184535	-0.037328060287	0.395636666507	26.746771963	23.1920038639	55.9859783028
6	1.12079282284	-1.25379577031	-0.0337007578664	3.73667989192	0.11533655754	0.600179984186	0.0342589182963	0.00226344857254	-0.0387750914285	-0.237240460051	-0.0168887793864	-0.0158743079689	0.0404402287659	0.0427010406068	-0.0176921696059	0.233271056751	-0.00980848257684	0.0243743458681	0.236639058431	-0.00480357611769	0.196357765336	12.8538661879	44.1928164245	63.7542438447
7	0.144366214409	-0.514657816222	0.50286780782	3.56889425766	1.12226246541	3.32913903263	0.0350938742391	0.0764447200579	0.0517900155273	-0.26417028392	0.0488908019818	-0.462795883399	0.0374138403559	0.406375835015	-0.0631610632371	0.232081895276	0.022266105045	0.0245086934812	0.260855386572	0.00307533156449	0.294598464202	21.9165506329	51.119208993	75.9346758073
8	5.27550907472	3.04600825585	2.10482479116	9.95241414016	4.6970725985	6.13517167593	0.117203484577	0.00385793769474	-0.468892583134	0.10599237762	-0.190269493609	0.325507698007	0.512761917231	-0.158629988161	0.0392973879828	0.201857545261	0.0180163273137	0.0097381826005	0.225073901375	0.0278380894507	0.249634611546	9.30292216663	27.2755975929	73.3422921087
9	6.47071648017	-0.728502144614	0.839132008816	7.51861685323	3.61368088919	6.57978404071	0.0595023486112	-0.373270918322	-0.230962147826	0.535232325248	0.0350588121861	-0.705277528484	0.325236405603	0.423335053978	-0.0440020126118	0.291867275638	0.00917778140406	0.0330500902238	0.348424055765	0.141604097362	0.60840713214	37.1183179714	61.613114398	63.8942566759
10	1.87408997001	-0.429462161154	-0.00765797705734	5.94531076382	-0.418032997253	0.905124144772	-0.014269782785	-0.159106350486	0.385220673121	0.324370792587	0.00964572103071	-0.357549901802	-0.209670926843	0.128519729147	0.0180255136051	0.368861614565	-0.0282005966041	0.0433932743872	0.345642003735	0.0353149008849	0.511427107791	29.1486932858	74.0451242327	64.6263233871
11	2.6954357973	1.10446918798	-0.389310582209	1.48077989593	1.17102862791	1.81316327904	-0.00111255099016	0.399571433888	0.226503267721	-0.88398382033	0.060359730796	0.0192790938502	-0.147481468019	0.109042913068	-0.0134962701063	0.377083717229	-0.0203803705821	0.094126255246	0.294856586377	0.0485764073653	0.348992317796	22.2285713984	65.483010659	53.4552824958
12	0.964900036138	-0.17674046613	-0.143254157524	2.70629607043	-0.616856208395	0.710445251778	0.00687402521259	0.0825449956846	0.0869238258397	-0.199458662058	-0.0208402661288	-0.136443172634	0.016660313567	-0.0205722399545	0.0438700851195	0.224097964659	-0.000212669608259	0.0378802200334	0.250408296028	-0.00918615293864	0.25635264936	18.2640094913	44.7874117304	66.8773769893
13	3.80303540092	0.844416994817	-0.189187229176	6.2661867896	-0.792691166205	0.0557212625995	-0.0191830454347	0.437594258705	0.096191494535	-0.619011853095	0.0411617922793	-0.191974475998	0.134030343475	-0.123868061829	0.0166531948691	0.238833357498	0.0194999389992	0.0187448948774	0.254217758212	0.0102001523834	0.229199097544	3.70555989074	36.6340341915	63.5265598376
14	7.77909916759	6.02733024234	1.3456775974	8.76516952089	1.20250172827	4.25796030004	0.0976387230645	-0.0814729829159	0.648784605173	0.276519769039	-0.153265249772	0.317404970208	-0.433380143214	0.0692110778682	0.0982001356973	0.228244274735	0.0378548797391	0.0303160131243	0.25557396488	0.00878842169858	0.242176042031	10.3613942434	60.7637928783	74.2646965292
15	5.17311667901	2.01046012989	-1.95668687369	3.5986837552	2.48202344736	7.28494551899	0.282130305029	0.256593217482	0.765780389788	-0.848381441909	0.0955287022026	-0.963068601103	-0.232317480908	-0.0330524121649	-0.252497578426	0.399804989572	0.0541652294546	0.129237275805	0.317798429353	0.0894576832445	0.71439460588	42.5956190332	26.6760388302	88.9556769169
16	5.72494792778	1.95101726015	-3.13819798026	8.34039960003	2.7825961287	4.36129366837	0.00807849968527	0.801906541897	0.500042035452	-2.46542913249	0.160748856098	-0.948538498404	-0.776190963142	-0.0220212055786	-0.120308530268	0.911474542131	0.0890176990346	0.265828758549	0.490494277405	0.137598044648	0.876706719348	46.151300493	27.1627770699	82.3799298785
17	2.52236266288	0.841058858841	-1.31309150133	6.53554121014	-1.19087825263	7.5742826687	0.274010152236	0.532322871224	0.304870642031	-1.33273429785	-0.0575860830396	-0.615514317059	0.183673355645	-0.438437292547	-0.178735417682	0.617148408818	0.114255123226	0.131863552217	0.403336389318	0.081025186168	0.544536561923	40.0630915731	14.5318109208	83.7710788483
18	0.443552091397	-0.505449881343	-0.279460498812	8.39326419299	-0.432115062029	1.53377647861	-0.0607596973191	-0.096640265086	0.0478696376574	0.136127979476	0.0702817595387	-0.336207340287	0.252258281735	0.114755808778	-0.024981031064	0.274448055342	0.0382953795574	-0.0462215217425	0.278292424788	0.0132161535066	0.415855522812	36.3447067359	18.0534130408	97.0254858236
19	0.678791075446	0.0673668303008	-0.0582676285506	1.8566935592	-0.349525753146	0.515142192976	-0.033241598592	-0.0348373819564	-0.0733256502332	0.116106474665	0.0262272593103	-0.278189732764	-0.00151004931134	0.031567061564	0.045671101076	0.20146515338	0.00336957597054	-0.0277820208663	0.25120646487	-0.0191355501531	0.315256749038	26.8532071972	43.3997508294	93.2035932369
20	1.67062871039	-1.3340527854	-1.3615211534	6.71788731719	-0.312231055798	1.33936213792	-0.164081983112	-0.349893458425	0.125627637624	0.477427139197	0.0388049968574	-0.465227685991	-0.1208233732	0.0737652580145	0.169893385363	0.215354662835	0.00208584651117	-0.0242032908529	0.252562628308	0.011383155846	0.271681644566	17.0213188812	51.4512298325	104.671367892
21	5.26028583387	-1.23162399025	-0.619033368384	6.28056522228	1.96098002374	6.05735901786	-0.0138163179075	0.145225435738	-0.644646675594	-0.142509071345	-0.117749472876	0.365070062896	0.58877989886	0.026585298079	0.179975249787	0.206835472639	-0.0147593364585	-0.0205986471975	0.232900414138	0.0225651094592	0.236895130781	16.3340490166	27.2780646823	91.9376542499
22	3.62773918441	-3.87179202023	-1.99887379903	5.14102842117	2.83099077245	4.58574025676	0.0973170604676	-0.173912170575	-0.437293794353	0.726213845937	0.0655620105046	0.118882032419	0.42506633975	-0.0330092059866	-0.103849385566	0.45485158109	-0.0959002465964	-0.106316236586	0.339467066763	0.0631316875382	0.384671856227	35.1012901415	61.7526043952	111.24845978
23	0.190051131977	-0.191466140908	-0.302600844176	2.39796991066	-1.68262645167	5.74631330787	0.11994664907	-0.13816224155	-0.111617246544	0.736864604825	0.0142959198243	0.566033828081	0.0480081262168	-0.724503988331	-0.210924638525	0.518987625318	-0.103366763542	-0.0956216061942	0.501841179826	0.015972538995	0.566926004513	33.8057307234	61.594413984	118.502954385
24	1.96808843279	0.113518593165	0.559208575911	5.6115031631	-2.44229310758	7.1678744068	-0.0275284150293	-0.227834633123	0.256830829606	0.398422247757	0.0581131758811	0.311715380849	-0.521011849422	-0.356730968769	-0.0321466586316	0.406859308838	-0.0556683858952	-0.038648134442	0.281774051828	-0.0266312700908	0.399285408147	30.4953867848	75.4576471941	109.61907328
25	0.563353773235	1.00792746427	0.0663277989028	6.46935361758	0.0605079793931	0.860411505442	-0.040662430944	0.070435037172	0.072844993513	-0.150143499868	0.0163114500817	-0.184134379539	-0.196774175852	0.117332411809	0.0269887509087	0.316529873647	-0.0357014695662	-0.0857987223187	0.258868559739	0.0166264327664	0.393732844184	34.3779563374	68.1421653914	100.501632816
26	9.19384634877	3.20429611211	4.095698604	5.85789614167	1.57848823712	7.14444820524	-0.00722136886012	-0.00165765521819	0.167595964119	-0.166336118269	0.0888959940088	-0.634761707203	-0.475315505631	0.580516759321	-0.0664990204714	0.254755265926	-0.0444700493017	0.0153545235215	0.26944426756	-0.0249954601836	0.436341739343	40.2640956623	64.8919772751	97.1994511601
27	0.732535169572	0.959073570681	-0.105049626519	3.00792279314	-0.656408274312	0.659625040244	-0.00767802369269	0.0150908253415	0.0367209356754	0.148221110696	-0.00436416467183	-0.148623846972	-0.0748493994623	0.0430370427293	0.0424599435473	0.155384247354	0.0116182618652	-0.0484729975065	0.192847870153	-0.013647037257	0.218565026463	24.684974097	43.8567923883	98.9288203058
28	0.315484882901	1.21490236352	0.344865631466	5.02282140579	0.071986275562	3.1811322225	-0.0472886920516	0.154182843133	-0.149378259748	-0.0633014492269	-0.00874337804392	-0.689217752215	0.032372956924	0.308005912352	0.0397265406386	0.206294931758	-4.74593456302E-5	-0.017120251976	0.248439418669	0.0163657199779	0.315524296039	23.8794177034	36.6604722603	83.5316186886
29	4.22791758098	0.823860589087	-0.0159580549477	9.01134766001	5.86246359605	7.9212350825	0.0442337708093	-0.124096943931	0.569248017007	-0.0369926381445	-0.171611053325	0.328825774794	-0.555746814201	-0.111808143533	0.13505681033	0.199280517652	0.00952482319318	-0.0161642927161	0.241652595167	0.0365425701356	0.276383645622	15.7219467226	60.7480121153	93.3622958671
30	9.01057373715	-4.09733287193	0.169872435739	6.89634956878	1.86858101392	4.08733738421	-0.242962538969	-0.0614083096794	-0.107988917126	0.698142727409	0.197369364403	-1.45103831564	-0.0510927225124	0.341408288334	0.0556597110986	0.512278456992	-0.0985390326691	-0.209481255015	0.335259292729	0.104884420227	0.534475803292	11.7239284804	26.7023462776	128.606267368
31	5.90927730306	-0.988515860619	1.88504319758	4.2768531065	3.83862141757	6.07202451355	-0.0717437604636	4.41409980172E-5	0.564343018322	0.299808210279	0.323188892454	-1.97040486876	-0.22528197126	0.867331803746	-0.350624211306	0.69694646784	-0.0629519995682	-0.146056307117	0.496525742301	0.0920498904638	0.90780770099	19.0714158365	27.1496370422	129.810552111
32	6.10839443374	0.165898924709	-1.49266886589	8.36752029261	2.72737347271	1.32102997577	-0.289396745164	0.665991329497	0.614539838421	0.384629480966	0.219351064522	-1.04893785099	0.222571067442	0.18694153624	0.0907644371722	0.512818835649	-0.0268814901923	-0.168185805868	0.496259508802	0.209826844069	0.803664978085	15.6510003209	14.4411883382	124.711563879
33	1.46420921269	0.291515280645	-0.0131971728426	7.56477515955	-0.0130803015206	0.947040966339	-0.0617710837177	-0.0819661325528	-0.432585026757	0.116786710595	0.191475092187	-0.135276215897	0.354449712437	-0.0178420066608	-0.138642699528	0.500761258065	-0.0147511678243	-0.0765508127981	0.283021198552	0.0688294310419	0.412509845544	3.49619364023	16.0355719491	123.711644449
34	2.0519702681	-1.61587812222	2.20057997606	1.78487135597	-3.40682314915	7.85718070677	0.0470615770346	-0.581798892037	-0.296453007215	0.972909519708	0.0278824290821	0.812692065866	0.0734405768348	-0.179810328358	-0.00594221910591	0.552866414674	-0.0209758553597	0.04885455445	0.375526215872	0.0675641297179	0.405428101588	-2.65935618057	23.7280799163	130.010179635
35	1.3996127773	1.70324710298	-0.04605038422	7.7101859243	-1.51004256868	1.68448871385	0.0145045556957	-0.0332294151241	-0.176207846228	0.080893903603	0.0397919989822	-0.168662033264	0.187296508666	0.00458778502891	-0.0372857124948	0.238717369031	0.0303534459625	-0.0110669929871	0.256883817114	-0.0191859035948	0.213208013672	3.19624459048	39.0735101545	111.806212513
36	7.83303371513	4.72340633976	-4.04639229911	4.28514193531	-2.16553845995	2.96912914927	0.101547492668	-0.531937024926	-0.0807282402071	0.392178592618	-0.152428804435	-0.0392186211039	-0.0149765113704	0.140361537029	0.0341577557588	0.343786512461	0.0348866322163	-0.0131266506639	0.243565911133	0.0020409110524	0.196743932662	2.27644563621	49.7218763249	119.291439343
37	2.05485954094	-0.173543968755	1.21499249807	5.35956478117	-1.19811593282	1.91842359281	-0.00680752043498	-0.197403948521	0.00584020714671	0.591047599544	0.066410691874	0.240694607988	-0.110778430094	-0.344595200569	-0.107590011591	0.245175486558	0.000793971932508	0.0188809273449	0.237232533395	0.000137050569239	0.234051809848	-11.1504003547	51.378077679	109.029663404
38	6.51958516781	-3.38570864201	0.777094031195	8.9778841215	-1.79599691322	4.63016778144	0.190139565489	0.090485046948	-0.780268682484	-0.408053976558	-0.230932935275	0.0602377351049	0.580666769137	0.144893746183	0.0172874453106	0.252039910563	-0.0179672291548	0.000705000778776	0.247950857073	-0.0165067875513	0.271577908263	0.698008610938	27.2605325099	104.503682407

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 1 through 22 )	A	A	1 - 22	1 - 22
2	2	chain 'A' and (resid 23 through 48 )	A	A	23 - 48	23 - 48
3	3	chain 'A' and (resid 49 through 110 )	A	A	49 - 110	49 - 110
4	4	chain 'A' and (resid 111 through 142 )	A	A	111 - 142	111 - 142
5	5	chain 'A' and (resid 143 through 163 )	A	A	143 - 163	143 - 163
6	6	chain 'A' and (resid 164 through 218 )	A	A	164 - 218	164 - 218
7	7	chain 'A' and (resid 219 through 249 )	A	A	219 - 249	219 - 249
8	8	chain 'A' and (resid 250 through 273 )	A	A	250 - 273	250 - 273
9	9	chain 'B' and (resid 1 through 48 )	B	E	1 - 48	1 - 48
10	10	chain 'B' and (resid 49 through 128 )	B	E	49 - 128	49 - 128
11	11	chain 'B' and (resid 129 through 161 )	B	E	129 - 161	129 - 161
12	12	chain 'B' and (resid 162 through 219 )	B	E	162 - 219	162 - 219
13	13	chain 'B' and (resid 220 through 249 )	B	E	220 - 249	220 - 249
14	14	chain 'B' and (resid 250 through 273 )	B	E	250 - 273	250 - 273
15	15	chain 'C' and (resid 1 through 22 )	C	I	1 - 22	1 - 22
16	16	chain 'C' and (resid 23 through 48 )	C	I	23 - 48	23 - 48
17	17	chain 'C' and (resid 49 through 85 )	C	I	49 - 85	49 - 85
18	18	chain 'C' and (resid 86 through 161 )	C	I	86 - 161	86 - 161
19	19	chain 'C' and (resid 162 through 219 )	C	I	162 - 219	162 - 219
20	20	chain 'C' and (resid 220 through 249 )	C	I	220 - 249	220 - 249
21	21	chain 'C' and (resid 250 through 273 )	C	I	250 - 273	250 - 273
22	22	chain 'D' and (resid 1 through 22 )	D	M	1 - 22	1 - 22
23	23	chain 'D' and (resid 23 through 48 )	D	M	23 - 48	23 - 48
24	24	chain 'D' and (resid 49 through 110 )	D	M	49 - 110	49 - 110
25	25	chain 'D' and (resid 111 through 142 )	D	M	111 - 142	111 - 142
26	26	chain 'D' and (resid 143 through 163 )	D	M	143 - 163	143 - 163
27	27	chain 'D' and (resid 164 through 219 )	D	M	164 - 219	164 - 219
28	28	chain 'D' and (resid 220 through 249 )	D	M	220 - 249	220 - 249
29	29	chain 'D' and (resid 250 through 273 )	D	M	250 - 273	250 - 273
30	30	chain 'E' and (resid 1 through 22 )	E	R	1 - 22	1 - 22
31	31	chain 'E' and (resid 23 through 48 )	E	R	23 - 48	23 - 48
32	32	chain 'E' and (resid 49 through 85 )	E	R	49 - 85	49 - 85
33	33	chain 'E' and (resid 86 through 142 )	E	R	86 - 142	86 - 142
34	34	chain 'E' and (resid 143 through 161 )	E	R	143 - 161	143 - 161
35	35	chain 'E' and (resid 162 through 198 )	E	R	162 - 198	162 - 198
36	36	chain 'E' and (resid 199 through 219 )	E	R	199 - 219	199 - 219
37	37	chain 'E' and (resid 220 through 249 )	E	R	220 - 249	220 - 249
38	38	chain 'E' and (resid 250 through 273 )	E	R	250 - 273	250 - 273

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