PDB-8pw1: Structure of human UCHL1 in complex with CG341 inhibitor

Basic information

• Entry: Database: PDB / ID: 8pw1
• Title: Structure of human UCHL1 in complex with CG341 inhibitor
• Components: Ubiquitin carboxyl-terminal hydrolase isozyme L1
• Keywords: HYDROLASE / DUB / Deubiquitinase / UCHL1 / UCH-L1 / Ubiquitin / nitrile / covalent / cyanopiperazine

Function / homology

Function:

axon target recognition / male germ cell proliferation / alpha-2A adrenergic receptor binding / muscle cell development / neuron projection terminus / adult walking behavior / neuromuscular process / eating behavior / axonal transport of mitochondrion / protein deubiquitination / regulation of macroautophagy / axon cytoplasm / positive regulation of glycolytic process / negative regulation of MAP kinase activity / ubiquitin binding / response to ischemia / UCH proteinases / cellular response to xenobiotic stimulus / omega peptidase activity / proteasome-mediated ubiquitin-dependent protein catabolic process / ubiquitinyl hydrolase 1 / cysteine-type deubiquitinase activity / cysteine-type endopeptidase activity / neuronal cell body / ubiquitin protein ligase binding / endoplasmic reticulum membrane / nucleoplasm / cytoplasm / cytosol

Domain/homology:

Ubiquitin carboxyl-terminal hydrolase family 1 cysteine active-site. / Peptidase C12, ubiquitin carboxyl-terminal hydrolase superfamily / Ubiquitin carboxyl-terminal hydrolase, family 1 / Peptidase C12, ubiquitin carboxyl-terminal hydrolase / Papain-like cysteine peptidase superfamily

Component:

Chem-GKO / Ubiquitin carboxyl-terminal hydrolase isozyme L1

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.2 Å
• Authors: Grethe, C. / Gersch, M.

Funding support

Germany, 1items

Organization	Grant number	Country
German Research Foundation (DFG)	GE 3110/1-1	Germany

• Citation: Journal: Angew.Chem.Int.Ed.Engl. / Year: 2024; Title: N-Cyanopiperazines as Specific Covalent Inhibitors of the Deubiquitinating Enzyme UCHL1.; Authors: Schmidt, M. / Grethe, C. / Recknagel, S. / Kipka, G.M. / Klink, N. / Gersch, M.

History

Deposition	Jul 19, 2023	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jan 31, 2024	Provider: repository / Type: Initial release
Revision 1.1	Mar 20, 2024	Group: Database references / Category: citation / citation_author Item: _citation.journal_volume / _citation_author.identifier_ORCID

Assembly

Deposited unit

A: Ubiquitin carboxyl-terminal hydrolase isozyme L1

B: Ubiquitin carboxyl-terminal hydrolase isozyme L1

C: Ubiquitin carboxyl-terminal hydrolase isozyme L1

D: Ubiquitin carboxyl-terminal hydrolase isozyme L1

E: Ubiquitin carboxyl-terminal hydrolase isozyme L1

F: Ubiquitin carboxyl-terminal hydrolase isozyme L1

G: Ubiquitin carboxyl-terminal hydrolase isozyme L1

H: Ubiquitin carboxyl-terminal hydrolase isozyme L1

I: Ubiquitin carboxyl-terminal hydrolase isozyme L1

J: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• 256 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	255,751	20
Polymers	251,536	10
Non-polymers	4,215	10
Water	4,089	227

1

A: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration
• 25.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,575	2
Polymers	25,154	1
Non-polymers	421	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

2

B: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• 25.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,575	2
Polymers	25,154	1
Non-polymers	421	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

3

C: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• 25.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,575	2
Polymers	25,154	1
Non-polymers	421	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

4

D: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• 25.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,575	2
Polymers	25,154	1
Non-polymers	421	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

5

E: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• 25.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,575	2
Polymers	25,154	1
Non-polymers	421	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

6

F: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• 25.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,575	2
Polymers	25,154	1
Non-polymers	421	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

7

G: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• 25.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,575	2
Polymers	25,154	1
Non-polymers	421	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

8

H: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• 25.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,575	2
Polymers	25,154	1
Non-polymers	421	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

9

I: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• 25.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,575	2
Polymers	25,154	1
Non-polymers	421	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

10

J: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• 25.6 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,575	2
Polymers	25,154	1
Non-polymers	421	1
Water	18	1

Symmetry operations:

Type	Name	Symmetry operation	Number
identity operation	1_555	x,y,z	1

Unit cell

Length a, b, c (Å)	69.629, 77.753, 126.465
Angle α, β, γ (deg.)	94.090, 104.060, 113.800
Int Tables number	1
Space group name H-M	P1
Space group name Hall	P1
Symmetry operation	#1: x,y,z

Components

#1: Protein

A B C D E F G H I J
Ubiquitin carboxyl-terminal hydrolase isozyme L1 / UCH-L1 / Neuron cytoplasmic protein 9.5 / PGP 9.5 / PGP9.5 / Ubiquitin thioesterase L1

Details:

Mass: 25153.643 Da / Num. of mol.: 10
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: UCHL1 / Production host: Escherichia coli (E. coli) / References: UniProt: P09936, ubiquitinyl hydrolase 1

#2: Chemical

A-301 B-301 C-301 D-301 E-301 F-301 G-301 H-301 I-301 J-301
ChemComp-GKO / (2~{S})-4-(iminomethyl)-1-methyl-~{N}-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]piperazine-2-carboxamide

Details:

Mass: 421.495 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂₂H₂₇N₇O₂ / Feature type: SUBJECT OF INVESTIGATION

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 227 / Source method: isolated from a natural source / Formula: H₂O

• Has ligand of interest: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.37 ų/Da / Density % sol: 48.13 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop / Details: 2.49 M ammonium sulfate, 85 mM trisodium citrate

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 1 Å
• Detector: Type: DECTRIS EIGER2 X 16M / Detector: PIXEL / Date: Oct 19, 2022
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 2.2→51.61 Å / Num. obs: 115147 / % possible obs: 98.1 % / Redundancy: 3.6 % / B_iso Wilson estimate: 54 Ų / CC_1/2: 0.999 / R_merge(I) obs: 0.048 / R_rim(I) all: 0.057 / Net I/σ(I): 11.2
• Reflection shell: Resolution: 2.2→2.28 Å / Redundancy: 3.5 % / R_merge(I) obs: 0.875 / Mean I/σ(I) obs: 1.5 / Num. unique obs: 11238 / CC_1/2: 0.884 / R_rim(I) all: 1.036

Processing

Software

Name	Version	Classification
PHENIX	1.20.1_4487	refinement
xia2	3.10.0	data reduction
DIALS	3.1	data reduction
Aimless	0.7.9	data scaling
PHASER	2.8.3	phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.2→51.61 Å / SU ML: 0.3596 / Cross valid method: FREE R-VALUE / σ(F): 1.96 / Phase error: 34.9145
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2712	5769	5.01 %
Rwork	0.2273	109270	-
obs	0.2295	115039	98.04 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 80.79 Ų

Refinement step

Cycle: LAST / Resolution: 2.2→51.61 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	16024	0	310	227	16561

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0024	16652
X-RAY DIFFRACTION	f_angle_d	0.4944	22584
X-RAY DIFFRACTION	f_chiral_restr	0.0397	2545
X-RAY DIFFRACTION	f_plane_restr	0.0038	3000
X-RAY DIFFRACTION	f_dihedral_angle_d	16.6019	5778

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.2-2.22	0.4105	197	0.3718	3516	X-RAY DIFFRACTION	94.14
2.23-2.25	0.3973	187	0.3612	3528	X-RAY DIFFRACTION	95.09
2.25-2.28	0.4141	211	0.3563	3569	X-RAY DIFFRACTION	97.07
2.28-2.31	0.3702	207	0.3554	3606	X-RAY DIFFRACTION	96.97
2.31-2.34	0.374	188	0.3321	3606	X-RAY DIFFRACTION	97.48
2.34-2.37	0.3529	199	0.3239	3607	X-RAY DIFFRACTION	97.39
2.37-2.4	0.3716	171	0.3269	3661	X-RAY DIFFRACTION	97.71
2.4-2.44	0.3518	187	0.316	3641	X-RAY DIFFRACTION	97.7
2.44-2.48	0.3522	180	0.311	3639	X-RAY DIFFRACTION	97.52
2.48-2.52	0.3474	183	0.3172	3653	X-RAY DIFFRACTION	97.98
2.52-2.56	0.3449	201	0.3133	3567	X-RAY DIFFRACTION	97.62
2.56-2.61	0.3787	188	0.3407	3647	X-RAY DIFFRACTION	97.91
2.61-2.66	0.3616	189	0.3342	3651	X-RAY DIFFRACTION	97.96
2.66-2.71	0.3898	204	0.3186	3601	X-RAY DIFFRACTION	98.22
2.71-2.77	0.384	183	0.3129	3693	X-RAY DIFFRACTION	98.03
2.77-2.84	0.3575	174	0.3061	3629	X-RAY DIFFRACTION	98.29
2.84-2.91	0.3234	188	0.2944	3695	X-RAY DIFFRACTION	98.28
2.91-2.99	0.3546	195	0.2927	3644	X-RAY DIFFRACTION	98.28
2.99-3.07	0.3393	201	0.2944	3652	X-RAY DIFFRACTION	98.67
3.07-3.17	0.3219	194	0.2848	3673	X-RAY DIFFRACTION	98.42
3.17-3.29	0.3327	189	0.2803	3629	X-RAY DIFFRACTION	98.73
3.29-3.42	0.3027	217	0.2517	3697	X-RAY DIFFRACTION	98.69
3.42-3.57	0.269	226	0.2124	3622	X-RAY DIFFRACTION	98.79
3.57-3.76	0.2683	184	0.2019	3673	X-RAY DIFFRACTION	99.08
3.76-4	0.1986	183	0.1889	3691	X-RAY DIFFRACTION	98.98
4-4.31	0.2278	184	0.1743	3730	X-RAY DIFFRACTION	99.09
4.31-4.74	0.1985	170	0.1604	3685	X-RAY DIFFRACTION	99.28
4.74-5.42	0.1959	203	0.1734	3680	X-RAY DIFFRACTION	99.39
5.42-6.83	0.2472	180	0.2078	3719	X-RAY DIFFRACTION	99.39
6.83-51.61	0.2237	206	0.1755	3666	X-RAY DIFFRACTION	99.26

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	6.9396346271	-5.03581941327	3.86738737273	6.26966905367	-0.750799229995	8.29653012413	-0.0313924609997	0.305269001643	0.087914155694	0.246396377019	-0.252701999586	-0.0168673558742	-0.676402931849	0.0977896174495	0.291802283356	0.619728093683	-0.313192860258	0.025627355997	0.547878438896	-0.0549496382626	0.316149018692	11.0683320844	1.38325786616	-44.4886156512
2	8.31584887861	3.76433730254	-4.66575263724	7.25158584509	-3.02912839868	4.6708580992	0.180849445592	0.0275611930349	-0.14922722714	0.252415490988	-0.244958785729	0.769038642957	-0.534990196077	-0.181617844812	0.124161377392	0.477253636173	-0.0923498405312	-0.00118868211846	0.563648543586	-0.147976858089	0.337032463705	-5.10125263912	-2.4253674227	-47.6371273856
3	5.15688282798	-0.333046517873	-0.657902985573	3.62926202046	-3.36452261383	3.76977206526	0.104673049132	0.448417645448	-1.1059763926	0.0418402741691	-0.31508086801	0.644809638203	0.0713071800704	-0.936226944644	-0.0128526451624	0.355105964964	-0.16668443186	0.0219487347249	0.726308941946	-0.17049772226	0.578291462621	1.05443791545	-15.4782980475	-46.8871313653
4	4.27104301259	-0.127403796718	0.69736886875	5.32342216279	-0.922309454766	4.17104687955	0.105644716905	0.603916120546	-0.396419136673	-0.257373244125	0.00218960961719	-0.107797956735	0.00308462141838	0.504514408375	-0.109283736939	0.440590436207	-0.128657345887	0.00663793625811	0.640235602554	-0.177804929987	0.367013925943	13.2149476058	-13.7770040422	-47.5567758516
5	7.14021772842	-4.43178377791	3.15282890445	5.40042570755	0.136900992108	4.0197280934	-0.824514976331	-0.329105036227	-0.103741607562	1.49732799679	0.206205976848	0.627764710078	-1.0025930283	-0.501244413142	0.590596735597	0.772292041584	-0.0897310699519	-0.0201584395538	0.647515840396	-0.0230933885606	0.354577309382	10.9021632271	-2.7001173573	-32.5502400088
6	4.57224509187	-1.344478452	2.42688303785	6.10918201821	1.05286333861	4.91221595398	0.10980155408	0.722019434316	-0.346522665822	-0.607986277041	-0.389514729268	0.44661302728	-0.208194808385	0.0476910538142	0.219896928076	0.427441540253	-0.121709355623	-0.0336638929119	0.551088924957	-0.115971881664	0.384242165468	-3.20487255553	-5.3203690758	-52.6652184147
7	3.40377594156	-1.19052798577	-4.09990181269	8.06305718908	0.596730738273	8.6591114872	0.407972241738	-0.997805306571	0.48807623489	0.524595020756	-0.137835914289	0.298416804391	-1.46276866954	0.627828890594	-0.109354945633	0.737206890313	-0.109938612623	-0.118824630446	0.461081762142	-0.0380079496502	0.299025186762	-0.107589442196	5.0096392174	-46.4390907686
8	6.65075437269	0.0754813395886	1.59703411229	6.03539085189	0.49377801713	9.91014064335	0.302904326264	-0.437368227548	-0.666298785172	0.467768688273	0.10106322175	-0.258134138612	1.099998265	0.138862980566	-0.378245838157	0.363367869666	-0.0309575595555	-0.102457967724	0.503189189454	-0.02104423381	0.429631324157	-18.5076651267	-14.7617459238	-82.999771962
9	7.06900124356	1.00114723221	1.71589907412	5.44974435878	0.258293232036	7.69197933962	-0.0189752619312	-0.527317394779	1.48638941008	0.21115563448	-0.0792277579768	-0.255722966628	-1.24494193814	0.249723916185	0.104406443415	0.564842074906	-0.0822157305642	-0.0874695186431	0.541855071848	-0.177642758065	0.653683108592	-17.0332167076	4.79553705236	-78.6058267582
10	6.53653483916	3.06300809861	2.83450390657	6.32621253057	0.342187227349	4.69373518588	-0.63791109506	0.0790198272108	1.32723245677	0.192994341854	0.0967355986323	-0.473033277387	-0.80857666881	0.940068915141	0.427496829718	0.507528965507	-0.175184419719	-0.102089837968	0.844373668502	-0.173998187735	0.597877824163	-6.44293175045	0.686511183717	-85.6993674941
11	5.05050771942	1.22358797367	1.64319353407	3.66819381484	1.34481788287	5.90107387262	-0.0637010322739	0.656823283559	-0.0982623563012	-0.129790768502	0.376046238058	-0.325938047673	-0.0963999844997	1.32774080686	-0.300884794582	0.391934386008	-0.0616436347106	-0.0405151662498	0.787714034596	-0.115275000887	0.38289712673	-10.2850552561	-7.54672617531	-89.481963404
12	6.71839356857	2.30888502559	1.18286534363	5.0707457901	-0.352033281038	8.80576152254	0.0820048580114	-1.02807992899	0.472891911771	0.0518761922086	-0.146788592435	0.27243290868	-0.279143447528	0.135914274938	0.0774337618264	0.494016618547	-0.0957835253208	-0.0991400430814	0.667219178789	-0.155520399928	0.492633140945	-12.6852108184	-1.41399562817	-73.1071571453
13	4.70588377495	-3.10543375191	2.32108998009	2.63505030971	-0.656047967617	5.84589274162	-0.990905889922	-1.30099602599	0.797200427375	1.28817416586	0.656034097439	0.72047494233	-0.786657269932	-1.19236917674	0.33126213582	0.640115321306	0.127895061025	-0.0139560761143	0.780262052911	-0.100483202942	0.650113737621	-23.088728749	-6.2628442851	-76.408999401
14	8.73729645905	4.44807983835	-4.29946109165	7.42111593625	-2.15301448075	8.06386519513	-0.00652772827089	0.615302287799	0.29577627938	0.227418173142	0.0775490780456	-0.223621052045	-0.00910323402794	-0.429818258386	-0.0624089146345	0.36015725552	0.0237113707434	-0.018410087825	0.316159988379	0.0236200017768	0.436693083308	-10.9036762241	-40.2688781253	-62.9535684687
15	8.42004759372	-4.22031547877	-0.530872126627	4.14953984866	4.55006931225	9.04032167366	0.0359850731896	0.644688639023	-1.13639760573	-0.995907201332	0.498650223991	0.644153201231	-0.397046689928	0.658276159544	-0.450107130278	0.400627946777	-0.119877495321	-0.138285137309	0.469605855734	-0.0564004129281	0.696935486077	-1.09465894379	-40.2576462538	-70.0806845809
16	1.8661414373	1.1792390688	0.671089665598	0.742289785826	0.438145530194	2.22696929147	-0.535802199173	-0.153169466749	-1.18230048629	-0.0539689801215	-0.247061455222	-0.469962067522	0.090119888925	0.182990651682	0.455135590187	0.790411211164	0.454874528009	-0.482756717536	0.817873395646	0.0164444331762	2.08267160972	13.9928280992	-50.5772636902	-59.8631439785
17	7.37752372554	1.68511361073	-0.846099634942	2.36785616413	-0.108709946736	5.01796390224	0.573976721159	-0.979504837234	0.0892309736957	1.1668281987	-0.412089517183	-0.822466005424	0.0753501589931	0.395112624967	-0.16718180036	0.615542255144	-0.0823852636132	-0.190336587865	0.451598054081	-0.00644667183799	0.562844501233	-3.35153468103	-38.023061952	-50.4387003203
18	8.64613518421	2.94735841946	-3.3311430235	2.04723652314	-2.64302972868	3.46517151189	-0.168823577348	0.863306640223	-2.09914852758	-0.378042687895	-0.00295402734181	-0.682647898037	1.71798449869	-0.417938544971	0.324634082883	1.3002513062	-0.141348609561	-0.0557899285994	0.716274813224	-0.123370819088	0.966804285464	-12.398940331	-56.0205026028	-59.9245122724
19	3.67932936784	1.83168834681	0.63579721372	8.40557111414	3.79110988564	5.77712472465	0.170965174947	0.208328499424	-0.619143453949	0.0771881109346	0.7281326256	-1.43081384512	-0.540970393077	1.06139269963	-0.700643064072	0.366228647624	0.032869758972	-0.0779255162449	0.438618826327	-0.0997861947423	1.06838055973	6.54273255167	-38.2363431909	-61.0325492759
20	7.67121044726	-1.35753544007	-2.5208636115	7.39007679135	5.5274682498	6.101686013	-0.144566831598	0.693390369164	-0.880981811892	-0.893061962003	1.02587406351	-1.92104792569	-0.460986614994	1.04631776618	-0.836520318631	0.521016553823	-0.0749651402591	0.198836784103	0.662246547614	-0.252664970695	0.996317913157	2.23856240991	-43.6446250185	-70.8255879328
21	7.13567368607	-1.8893486829	-0.173958844736	6.29755505528	0.722221500183	4.33050286369	0.13404577056	0.258594381826	0.385913639978	-0.101077721444	-0.0160053814418	-0.257346753973	-0.197782711981	0.0292689860311	-0.164703542093	0.277120276563	-0.01385421883	0.0535410676916	0.399991282904	-0.00444529369804	0.449694124432	34.7184117597	-18.8210277433	-85.6502441566
22	1.30773888644	-0.674998688745	0.706175635481	4.60777884394	0.566275565397	4.26192059934	-0.378291269203	-0.993432022624	0.100893751522	1.14124751915	0.017022836917	0.694026944284	0.226763927364	-0.873518565999	0.351560603976	0.504515711082	0.0730035418601	0.212489020143	0.894636721353	-0.0127945330018	0.702569327489	24.1459862698	-13.091859358	-69.6607522981
23	4.93509198153	-2.49081153942	-0.101567909498	4.26200823817	0.0363319529966	4.59007796602	-0.147323624975	0.0682053379342	-0.570065250895	0.0280445801951	0.222636260276	0.922962945673	0.575490621718	-0.649942115962	0.012325486194	0.415314102087	-0.0566986357287	0.0652892849618	0.676025372601	0.0443126736315	0.918637014457	22.8444728811	-29.9534062745	-79.653715553
24	5.18632334343	-1.69774629059	0.404681497897	6.86662052209	-1.34655579599	4.20295564068	-0.206699505153	-0.513028787299	0.19504879394	0.817305352603	0.474645681195	0.627164008095	-0.452820044568	-0.526358713415	-0.267380630463	0.414345981267	0.0626538675773	0.108222627926	0.515212070877	0.0428310487434	0.577964873046	27.2060851251	-16.9197739902	-77.767608396
25	8.145665255	-5.64159999725	5.42617493903	8.85460073845	-1.61056366214	8.63556449887	-0.120483604144	0.174229072324	-0.539377074921	-0.360866362714	0.16135143542	-0.114302304783	-0.344194640149	0.192078528686	-0.0275956052502	0.354300565338	-0.145226348337	0.0536352196327	0.46154104945	-0.0631045660355	0.295125389852	26.830760158	-9.73020849238	-24.2651163188
26	3.8200847691	0.696653974573	-0.419486685047	4.00485848072	0.0233232396146	2.02182409514	-0.21377104792	0.762314940077	-0.644467071159	-0.238682246073	0.519079597549	-0.64961692211	0.0606084053913	0.715102652217	-0.300008222742	0.531581774693	-0.117637123711	0.00151314983289	0.851869183592	-0.303896508239	0.569542510744	39.9145669895	-11.3156694502	-27.1228038546
27	4.52524101419	-0.507488003315	1.46833688808	1.75482696618	0.29695856636	6.20423377569	-0.364387752002	0.756136198036	-0.327231988623	-0.296068600257	0.623594074163	-0.213932693998	-0.538188961001	0.615216936233	-0.242192136102	0.592565202153	-0.334766752362	-0.000574593557683	0.75888142288	-0.158420265599	0.395928856725	32.6296618124	-5.05114663325	-30.9099101544
28	3.46378148588	0.5569028583	0.517885846258	5.85586058727	1.39974071423	6.82612960167	-0.276169136413	0.108925910856	-0.287931358621	0.402568284013	1.19121517885	-1.59135938526	0.0647371865198	1.56559193392	-0.886313120777	0.53111793743	-0.0185227837441	-0.111127312647	0.929349932423	-0.360073406803	0.719309850579	44.6275493109	-9.66677648261	-18.7367864129
29	9.59959167696	-2.28498189888	1.64699625714	8.80228639948	0.167791659051	4.4167341843	-0.27760461822	-0.871291373629	-0.223251063476	0.958945626456	0.422708114456	0.584661571844	0.287652554548	-0.480268998967	-0.115113968388	0.466596027153	0.0331750277874	0.0969622914526	0.470747496665	0.0223254285983	0.470067280567	18.5011509214	21.2244183941	-74.445953232
30	8.33009827393	-1.74649241142	-0.483130498309	5.27736186202	2.53843471756	4.90645658202	0.316306514663	0.459420109614	-0.141566172178	-0.959350317974	-0.136654718033	-0.21171349303	-0.100641573604	0.239023050577	-0.170786023248	0.547996489643	0.0870487451223	0.0988820603098	0.300608161343	0.0486990245781	0.502049782989	21.6616002793	15.9393121096	-89.9322984621
31	3.08088583226	0.0346948873668	0.12701931692	7.54729684407	0.770052669092	4.68412580708	-0.0294675110581	-0.0660341709867	-0.0212792877415	-0.711687812833	-0.265154640132	1.37808263752	0.383537735145	-0.482271054852	0.291601215089	0.574356228156	0.102843120753	-0.0846161793876	0.476870050228	-0.0169910736087	0.969329720556	7.40714043097	23.8626487868	-86.1431548208
32	6.59069288167	0.126828344307	2.26572569418	6.07233969418	3.07581591578	4.5641196879	0.129519506635	0.198410692868	-0.411445936579	-0.0971162152289	0.128156083479	-0.479960228257	0.216313047129	0.266821457952	-0.279701794335	0.45202364708	0.0676586241002	0.0997656842094	0.352758120872	0.00491222246304	0.568056553151	25.1152566701	13.0732166562	-83.4030077063
33	2.16577574129	-0.00636719839048	0.0728477312223	2.82375824095	2.06412100911	2.24329412977	0.0704711363406	1.06746786721	-0.0882019293243	-0.298587780939	0.502824272735	-0.243232158783	-0.970374662319	1.55156530308	-0.392800361563	0.530286445213	-0.228653783792	-0.0362574396587	1.28871015927	-0.102908519443	0.410515284164	-20.9994657078	-12.3938007975	-115.820236565
34	2.48987302317	0.154854854589	0.675961798486	1.59720073708	0.353559651198	1.74297554731	-0.0258602958961	0.964902391359	-0.652384851922	-0.0800120688288	0.605986078519	-0.34329819832	0.399634476878	1.69275136578	-0.447040399468	0.579288149256	0.065269100876	-0.161377432139	1.85091411326	-0.606524019773	0.686709408329	-15.4117669097	-23.9627631771	-120.098616512
35	2.22804290128	-1.67034740371	-0.658562496056	5.11315024016	-0.543975238053	0.744398730506	0.196504477758	1.00709758673	-0.680402916172	0.93257369766	0.453792281441	-0.143304475466	0.550077281167	1.07437800206	-0.347081730914	0.5456288853	0.175997556072	-0.221440743382	1.12964381029	-0.363693338379	0.567372807367	-20.2285051912	-21.5309328862	-106.456574624
36	0.580029553229	-1.17866777845	-0.651574889717	3.75762769082	0.929516074409	1.14742384606	-0.114408116937	1.31188169374	-0.787831806015	-0.5738083416	0.816113958066	-0.0414213342736	0.165659626144	1.43667248684	-0.101696448363	0.698219015968	-0.0151554845168	-0.140525150751	1.96421468584	-0.636403605126	0.694043220729	-21.1179205794	-24.1072807659	-127.41351098
37	2.45992583417	0.726109771326	1.43926208341	4.04501496402	-0.544727181305	2.22189246219	-0.241336789865	0.702617764266	-0.329192996613	-0.532045319644	0.227291349051	0.561374546014	-0.181581334915	-0.201583502786	0.00553162942909	0.509381770978	0.0144222629375	-0.138394825026	0.982221580291	-0.122945541936	0.521432574501	29.3078993854	-6.2626684369	-121.070924341
38	2.59208584114	0.0489700217557	2.24612391433	5.14748765883	2.51986113043	3.48193313599	-1.47032375872	0.481222604395	1.34135954116	-0.793151562331	0.44815043279	1.27323307663	-0.408937471564	0.996456789095	0.82753898531	0.820118304516	0.0439502704878	-0.437534148792	1.24188023999	0.109548510673	0.996189229203	17.9535578149	2.89718302409	-125.898807423
39	3.38533546605	1.64782329997	2.62384264973	2.47694962624	0.657747403053	4.14849529222	-0.593002637317	0.199903419704	1.12156688846	-0.483057552264	-0.0871402804312	1.1654758447	-0.767856287887	-0.827058312381	0.630700535848	0.742336065499	0.188750143138	-0.351235450102	0.951655587806	-0.0893402506106	0.876114920319	24.4145365771	9.46641984433	-118.223802219
40	4.31923829027	1.76716955224	-0.459484379652	4.81692951798	0.483095952473	2.60133764707	-0.135326440585	0.367414468682	-0.399550871339	-0.81520058493	0.180073431202	0.96269214613	-0.258943177443	-0.171066287656	-0.0528368647295	0.709077727597	0.0412571900959	-0.342923038151	1.20087584474	0.0108108986528	0.753853779631	25.862012887	-1.203340248	-124.234087921
41	5.22828671726	3.81401466679	3.16268358668	8.60661576886	1.3113513463	4.05461281229	-0.330400824593	0.597685394475	-0.490873651679	-0.381999065153	0.131083059725	1.24891036328	-0.043237660877	-0.641728793425	0.1970702616	0.506133340748	0.0164021719906	-0.235433777181	1.04737473326	-0.167472625444	0.908592463457	24.4099587656	-13.8275325376	-120.845875916
42	7.17951064174	0.382712439249	-3.0001947125	5.65329846749	1.2792113728	6.74573474564	-1.12772356249	0.971745641334	0.962001511793	-1.61583928178	1.01373716255	0.362649126839	-0.337215179644	-0.824949750993	0.00974976713849	0.844596969288	-0.102352353063	-0.313719976076	0.818736110503	0.086014190302	0.69164116092	8.22139090412	-50.4807521537	-126.278813456
43	8.95259155362	4.2409760986	-2.33362319667	6.49276826894	-0.634631773419	5.82729199077	-0.38725243392	0.930172531676	0.494560626267	-0.796355072509	1.04688671966	0.38308872738	0.168285925033	-0.0448526090325	-0.695134298376	0.688100740821	-0.0330463672419	-0.255244952741	0.716948657958	-0.0511555009093	0.496310876693	19.7212333605	-40.2539051765	-129.061535001
44	7.46570551427	2.68711421741	1.17093662856	6.12268417744	-1.11225003761	3.20130464663	-0.380539235446	-0.876123761817	1.04632149153	1.57573993964	0.550139324613	0.677032293727	-0.344403864956	0.515978582492	0.0325235627933	1.01668499125	0.235326401033	-0.248026138284	0.857379466508	-0.20421727481	0.621661315728	14.35118479	-41.3738616034	-113.93991449
45	9.86310343459	4.45773595681	0.0191673699973	6.05222597635	0.354095295387	3.21439526631	-0.106237431479	-0.00665417522848	0.601165760899	0.678957023255	0.0957514120766	0.899051728722	-0.495887119752	-1.12026155841	-0.0655352480812	0.781208654566	0.303109059278	-0.0422188815123	0.776029870138	0.0480803670446	0.504912743433	4.0290769619	-50.1328089964	-113.601210614
46	4.59647116797	-0.736234880786	-2.03046150637	2.19556018299	-2.25165833405	4.13509323993	-0.289777311446	0.346440185196	-0.161675249323	0.487002466041	0.347334033632	-0.562717099614	0.313514605805	-0.227108256761	0.0282861450733	0.744408925093	0.0994056388653	-0.191626680866	0.727251862938	-0.259049172902	0.765519660447	19.1308263196	-47.8685147779	-120.488679975
47	3.77859711163	1.78103079419	-2.67710616677	6.74196852219	0.858854835654	2.68333463811	-0.359192496452	-0.578349064321	0.937657755732	0.441033248342	0.612268491932	-0.148014520509	-0.287521443515	0.250178821245	-0.348516405566	1.04910684576	0.115959451174	-0.286916358125	0.811109723782	-0.203898607185	0.663306859255	22.1828327461	-36.9942499476	-120.642330179
48	8.36256468076	3.04786226839	1.25439447132	5.86697818665	6.73180921104	8.53177080658	0.630013654405	-0.991744749594	0.292983171843	1.27129128146	-0.876934819346	0.0754601099522	-0.633738491753	0.886985192577	0.322939807985	0.694226473966	-0.320204566911	0.0405942017254	0.642093947149	-0.0720736957031	0.341561249981	43.2727945291	-49.7412836615	-46.0108043598
49	2.03128862643	1.66498200073	-0.671744323146	3.14484202433	-0.57966115383	3.12610989193	1.80827623358	-1.44200921713	1.07110113563	1.68725630835	-0.607852706829	1.01505491687	-1.59184597951	0.672840751556	0.67520273909	1.72838229227	-0.581436010285	0.788722423113	0.958977783689	-0.715276603504	0.72025381623	35.5601068165	-42.3775901982	-37.2839620121
50	1.55002734743	0.709276408544	0.0856533080885	0.318922518733	-0.0317547467596	0.0279951743432	1.13683359288	-0.980333694238	1.077386403	1.01118530857	-0.635182986356	0.800750133019	-0.88392142463	0.380505131805	-0.323415251584	1.44099771292	-0.333988405469	0.605799841658	0.786420996774	-0.433614655261	0.921539222738	31.2713715771	-45.7530627941	-37.9330778637
51	0.113357179729	0.191415309048	-0.613923006194	9.0329056995	0.772256283151	3.63555851963	0.330495318499	-0.446902300725	0.377083235221	0.760398942385	-0.849550713251	1.04415892354	-1.10095381782	-0.132108903647	0.545962969633	1.16788175679	-0.16159280774	0.307919737823	0.85073199016	-0.128560073021	0.467925779189	29.1882459914	-55.935512946	-39.442330272

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 35 )	A	A	1 - 35	1 - 35
2	2	chain 'A' and (resid 36 through 69 )	A	A	36 - 69	36 - 69
3	3	chain 'A' and (resid 70 through 89 )	A	A	70 - 89	70 - 89
4	4	chain 'A' and (resid 90 through 136 )	A	A	90 - 136	90 - 136
5	5	chain 'A' and (resid 137 through 159 )	A	A	137 - 159	137 - 159
6	6	chain 'A' and (resid 160 through 207 )	A	A	160 - 207	160 - 207
7	7	chain 'A' and (resid 208 through 223 )	A	A	208 - 223	208 - 223
8	8	chain 'B' and (resid 2 through 45 )	B	C	2 - 45	1 - 44
9	9	chain 'B' and (resid 46 through 70 )	B	C	46 - 70	45 - 69
10	10	chain 'B' and (resid 71 through 89 )	B	C	71 - 89	70 - 88
11	11	chain 'B' and (resid 90 through 175 )	B	C	90 - 175	89 - 172
12	12	chain 'B' and (resid 176 through 207 )	B	C	176 - 207	173 - 204
13	13	chain 'B' and (resid 208 through 222 )	B	C	208 - 222	205 - 219
14	14	chain 'C' and (resid 3 through 35 )	C	E	3 - 35	1 - 33
15	15	chain 'C' and (resid 36 through 56 )	C	E	36 - 56	34 - 54
16	16	chain 'C' and (resid 57 through 70 )	C	E	57 - 70	55 - 68
17	17	chain 'C' and (resid 71 through 147 )	C	E	71 - 147	69 - 145
18	18	chain 'C' and (resid 148 through 159 )	C	E	148 - 159	146 - 157
19	19	chain 'C' and (resid 160 through 192 )	C	E	160 - 192	158 - 190
20	20	chain 'C' and (resid 193 through 222 )	C	E	193 - 222	191 - 220
21	21	chain 'D' and (resid 2 through 45 )	D	G	2 - 45	1 - 44
22	22	chain 'D' and (resid 46 through 69 )	D	G	46 - 69	45 - 68
23	23	chain 'D' and (resid 70 through 136 )	D	G	70 - 136	69 - 135
24	24	chain 'D' and (resid 137 through 222 )	D	G	137 - 222	136 - 216
25	25	chain 'E' and (resid 1 through 31 )	E	I	1 - 31	1 - 31
26	26	chain 'E' and (resid 32 through 125 )	E	I	32 - 125	32 - 125
27	27	chain 'E' and (resid 126 through 168 )	E	I	126 - 168	126 - 165
28	28	chain 'E' and (resid 169 through 222 )	E	I	169 - 222	166 - 219
29	29	chain 'F' and (resid 1 through 45 )	F	K	1 - 45	1 - 45
30	30	chain 'F' and (resid 46 through 102 )	F	K	46 - 102	46 - 102
31	31	chain 'F' and (resid 103 through 149 )	F	K	103 - 149	103 - 149
32	32	chain 'F' and (resid 150 through 222 )	F	K	150 - 222	150 - 217
33	33	chain 'G' and (resid 2 through 35 )	G	M	2 - 35	1 - 34
34	34	chain 'G' and (resid 36 through 125 )	G	M	36 - 125	35 - 123
35	35	chain 'G' and (resid 126 through 159 )	G	M	126 - 159	124 - 157
36	36	chain 'G' and (resid 160 through 221 )	G	M	160 - 221	158 - 219
37	37	chain 'H' and (resid 3 through 69 )	H	O	3 - 69	1 - 67
38	38	chain 'H' and (resid 70 through 89 )	H	O	70 - 89	68 - 87
39	39	chain 'H' and (resid 90 through 136 )	H	O	90 - 136	88 - 134
40	40	chain 'H' and (resid 137 through 189 )	H	O	137 - 189	135 - 184
41	41	chain 'H' and (resid 190 through 222 )	H	O	190 - 222	185 - 217
42	42	chain 'I' and (resid 2 through 26 )	I	Q	2 - 26	1 - 25
43	43	chain 'I' and (resid 27 through 56 )	I	Q	27 - 56	26 - 55
44	44	chain 'I' and (resid 57 through 112 )	I	Q	57 - 112	56 - 111
45	45	chain 'I' and (resid 113 through 149 )	I	Q	113 - 149	112 - 148
46	46	chain 'I' and (resid 150 through 168 )	I	Q	150 - 168	149 - 164
47	47	chain 'I' and (resid 169 through 221 )	I	Q	169 - 221	165 - 217
48	48	chain 'J' and (resid 0 through 19 )	J	S	0 - 19	1 - 20
49	49	chain 'J' and (resid 20 through 136 )	J	S	20 - 136	21 - 137
50	50	chain 'J' and (resid 137 through 207 )	J	S	137 - 207	138 - 204
51	51	chain 'J' and (resid 208 through 222 )	J	S	208 - 222	205 - 219