PDB-7zm0: Structure of UCHL1 in complex with GK13S inhibitor

Basic information

• Entry: Database: PDB / ID: 7zm0
• Title: Structure of UCHL1 in complex with GK13S inhibitor
• Components: Ubiquitin carboxyl-terminal hydrolase isozyme L1
• Keywords: HYDROLASE / DUB / UCHL1 / UCH-L1 / UCHL-1 / deubiquitinase / ubiquitin / cyanopyrrolidine / inhibitor

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-JMF / Ubiquitin carboxyl-terminal hydrolase isozyme L1

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.24 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: Nat Commun / Year: 2022; Title: Structural basis for specific inhibition of the deubiquitinase UCHL1.; Authors: Grethe, C. / Schmidt, M. / Kipka, G.M. / O'Dea, R. / Gallant, K. / Janning, P. / Gersch, M.

History

Deposition	Apr 18, 2022	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Sep 14, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 19, 2022	Group: Database references / Category: citation / citation_author Item: _citation.country / _citation.journal_abbrev / _citation.journal_id_CSD / _citation.journal_id_ISSN / _citation.journal_volume / _citation.page_first / _citation.page_last / _citation.pdbx_database_id_DOI / _citation.pdbx_database_id_PubMed / _citation.title / _citation.year
Revision 1.2	Jan 31, 2024	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

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:

• 255 kDa, 10 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	255,461	20
Polymers	251,536	10
Non-polymers	3,925	10
Water	5,963	331

1

A: Ubiquitin carboxyl-terminal hydrolase isozyme L1

hetero molecules

Summary:

• defined by author
• Evidence: mass spectrometry
• 25.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,546	2
Polymers	25,154	1
Non-polymers	392	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
• 25.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,546	2
Polymers	25,154	1
Non-polymers	392	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
• 25.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,546	2
Polymers	25,154	1
Non-polymers	392	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
• 25.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,546	2
Polymers	25,154	1
Non-polymers	392	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
• 25.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,546	2
Polymers	25,154	1
Non-polymers	392	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
• 25.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,546	2
Polymers	25,154	1
Non-polymers	392	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
• 25.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,546	2
Polymers	25,154	1
Non-polymers	392	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
• 25.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,546	2
Polymers	25,154	1
Non-polymers	392	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
• 25.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,546	2
Polymers	25,154	1
Non-polymers	392	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
• 25.5 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	25,546	2
Polymers	25,154	1
Non-polymers	392	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)	101.926, 144.414, 158.250
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	19
Space group name H-M	P212121
Space group name Hall	P2ac2ab
Symmetry operation	#1: x,y,z #2: x+1/2,-y+1/2,-z #3: -x,y+1/2,-z+1/2 #4: -x+1/2,-y,z+1/2

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 / Mutation: lysine-dimethylated
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-JMF / (3S)-1-(iminomethyl)-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide / (3S)-1-cyano-N-[1-[4-(pent-4-ynylcarbamoyl)phenyl]imidazol-4-yl]pyrrolidine-3-carboxamide, reacted form of

Details:

Mass: 392.454 Da / Num. of mol.: 10 / Source method: obtained synthetically / Formula: C₂₁H₂₄N₆O₂

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 331 / 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: 2.32 ų/Da / Density % sol: 46.87 %
• Crystal grow: Temperature: 293 K / Method: vapor diffusion, sitting drop; Details: 2.3 M ammonium sulphate, 110 mM K3PO4 and 90 mM K2HPO4

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 16, 2020
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1 Å / Relative weight: 1
• Reflection: Resolution: 2.24→62.5 Å / Num. obs: 63622 / % possible obs: 95.2 % / Redundancy: 6.6 % / B_iso Wilson estimate: 46.07 Ų / CC_1/2: 1 / R_merge(I) obs: 0.053 / R_rim(I) all: 0.057 / Net I/σ(I): 18
• Reflection shell: Resolution: 2.24→2.54 Å / Redundancy: 6.3 % / R_merge(I) obs: 0.457 / Mean I/σ(I) obs: 3.4 / Num. unique obs: 3744 / CC_1/2: 0.917 / R_rim(I) all: 0.499 / % possible all: 83

Processing

Software

Name	Version	Classification
PHENIX	1.19.2_4158	refinement
PHASER	2.8.3	phasing
DIALS	3.1.3	data collection
xia2	0.7.90	data reduction
STARANISO	3.335 23	data scaling

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 2ETL

2etl

Resolution: 2.24→62.5 Å / SU ML: 0.3045 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 39.6274
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2878	1630	2.56 %
Rwork	0.2401	61944	-
obs	0.2413	63574	56.27 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 62.73 Ų

Refinement step

Cycle: LAST / Resolution: 2.24→62.5 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	15574	0	290	331	16195

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0025	16163
X-RAY DIFFRACTION	f_angle_d	0.5092	21866
X-RAY DIFFRACTION	f_chiral_restr	0.1517	2467
X-RAY DIFFRACTION	f_plane_restr	0.0039	2878
X-RAY DIFFRACTION	f_dihedral_angle_d	12.9034	5623

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.24-2.3	0.4455	6	0.3592	193	X-RAY DIFFRACTION	2.14
2.3-2.38	0.3607	17	0.3623	760	X-RAY DIFFRACTION	8.36
2.38-2.46	0.4097	32	0.3341	1359	X-RAY DIFFRACTION	14.97
2.46-2.56	0.3836	49	0.3393	1837	X-RAY DIFFRACTION	20.23
2.56-2.68	0.3641	67	0.3567	2550	X-RAY DIFFRACTION	27.94
2.68-2.82	0.42	101	0.3447	4186	X-RAY DIFFRACTION	45.86
2.82-3	0.3993	160	0.3409	5942	X-RAY DIFFRACTION	64.94
3-3.23	0.3487	218	0.2898	7950	X-RAY DIFFRACTION	87.24
3.23-3.55	0.3199	242	0.2562	9120	X-RAY DIFFRACTION	99.29
3.55-4.07	0.2739	242	0.2159	9203	X-RAY DIFFRACTION	99.99
4.07-5.12	0.2155	246	0.189	9293	X-RAY DIFFRACTION	99.98
5.12-62.5	0.2833	250	0.2335	9551	X-RAY DIFFRACTION	99.49

Refinement TLS params.

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

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	4.94600619174	2.89677596595	0.198829057851	3.34438443155	-0.677272217646	4.50919692688	0.378954418888	-0.0807737893774	0.226579550788	-0.0705289311187	0.172550821173	-0.482261639955	-0.832348517067	0.65994875557	-0.542657162369	0.55281597684	-0.209331220269	0.21034231612	0.433640735786	-0.078595375753	0.385501956469	-33.2241999547	-22.1864024728	-0.586046924847
2	3.30619997226	-0.498294492368	-0.895201867192	4.26685969077	1.62064820395	5.10956445924	0.203399540423	-0.585986690489	0.408232133931	0.0426079545839	-0.157481005844	0.803591735164	-1.19870471843	-0.197071022732	-0.0644234859186	0.525641183403	-0.0714193411729	0.266594430036	0.373360252793	-0.0518188999623	0.515506267549	-46.2075141521	-21.0259936616	10.0166244236
3	1.27849379513	0.306626042146	0.0957223701657	0.283595931929	0.59777173061	3.31592361906	0.15670778919	-0.614920405449	-0.0120706949464	0.3672929351	-0.312181708237	-0.205065523509	0.118891521131	0.773059494464	0.0659853617347	0.788419772974	-0.483476682994	-0.117941830187	2.22906846886	-0.0811483983044	0.310172154058	-28.1244293606	-25.2632019566	26.0776521435
4	5.26224843549	0.879503947911	-0.659941697512	4.00596276419	-0.465627083979	3.95928184021	-0.119963346367	-0.569873380907	-0.811145513736	0.00947886213451	-0.0469186763033	-0.148493500879	0.409349733208	0.465082853648	0.178666458908	0.252977169347	-0.0135636155214	0.156094776574	0.253769601732	0.0238819357423	0.318692759623	-36.4202601361	-35.4594036325	6.73807783121
5	3.5496988404	0.810880193822	-2.8197582943	2.31603142992	-0.543531909998	5.81526180541	0.0200885432705	-0.432245801491	-0.406299011347	-0.12909546831	-0.242435365636	-0.634177008353	-0.178975212421	1.05719958542	0.203466618047	0.224458712941	-0.0395177843797	0.141070439729	0.479051135944	-0.0735233149759	0.287597641768	-28.1249612556	-30.4338407115	0.15891539994
6	3.04884490606	-1.45714847929	-0.834940544536	2.01729443186	0.751040877787	6.76428987159	0.414892540877	-0.65316251903	0.194700374997	0.259473590741	-0.14810466832	-0.03200458275	-0.901761075811	0.655137104941	-0.13930036061	0.424233629239	-0.215867809601	0.211575150474	0.520613766261	-0.162244791371	0.189453292416	-36.6522768402	-23.4816316461	12.5179394646
7	4.42779897598	-1.25496653094	-2.13720803057	4.37702252949	-0.809000685678	6.35355385527	0.366288782956	-1.19765629239	0.253571122703	0.73343569271	-0.219358866724	0.18757894379	-0.559302080282	0.549453315189	-0.132925702991	0.415743059395	-0.0558164470081	0.151310994958	0.605643521109	-0.029882169068	0.330064360148	-41.6109197796	-25.7172703437	18.9542023093
8	8.94909511492	0.96778789874	-0.439367078365	0.925921938523	1.47930774331	8.2196544449	0.317498464282	0.147842048375	-0.900757136005	0.522899870083	0.287837195245	1.34432235324	0.580488018132	-0.635801871332	-0.616744998475	0.3467700725	0.0845070094218	0.00865569537308	0.529352850736	0.243093307618	0.641186059876	-7.44854425094	-13.1922924661	-17.9997234894
9	2.24121087658	1.84994210097	-0.549063751189	9.58109834685	-7.45616499447	8.68228792129	0.0277907922198	0.269531561861	0.783069984719	0.486291897975	-0.184992071313	-0.634051191971	-1.32731263854	0.604496340843	0.127636595039	0.535126891246	-0.0865339559834	0.0750704382466	0.288494939893	0.0732289294018	0.549908897995	4.4979287641	2.19360857528	-21.9055285606
10	0.996297118736	0.767818594645	-0.279960080576	3.16574874111	0.0772423279118	4.56435694242	-0.656022418639	0.880517928965	0.0438533413951	-1.46282495963	0.452903220779	-0.216974238377	1.20880068026	-0.164827722155	0.18547798982	0.874839836443	-0.170012538709	0.0888132059748	0.511224621831	0.0853640055286	0.333431263574	1.43853732006	-11.9019481897	-32.6592273825
11	3.84044324778	1.43365508111	-1.68004465713	5.14971572426	0.0046410256398	6.83844227082	-0.26772296499	-0.229630256983	-0.532344948285	-0.584188937749	0.157999201724	-1.07192074826	0.624819645742	0.777034997031	0.110473412695	0.421398225478	0.0830619496755	0.155992139897	0.308674992386	0.10643235177	0.485154384318	5.63654891002	-16.1521644338	-17.3229076359
12	2.16869518498	-0.346719950175	0.853131920388	5.10951360309	-0.345777890515	4.88920744808	-0.194082334894	0.440595509165	0.226944326145	-0.686914363272	0.291824984001	-0.514060966381	-0.323546140712	0.208082524772	-0.102825555024	0.659090799426	-0.0972933639816	0.114827511901	0.285390585684	0.105439062954	0.400188148081	3.25202263926	-7.4248514979	-32.1616982429
13	8.01117175023	6.34469063356	-3.93994423818	9.9736027189	-4.15597138346	4.68426851857	0.0572271483028	0.021921592259	0.448536489254	-0.476360029988	0.0918066689649	0.0328255118998	0.127614297704	0.289915393094	-0.151172047738	1.20068104006	-0.207088070431	0.245567512498	0.410340645416	0.00289317403781	0.534494535878	6.95467877997	-9.32063103481	-36.9212692543
14	2.49013660291	1.14086354419	-1.40885695277	4.92503766567	-2.16564213303	5.62100125967	-0.466330659621	0.779490005621	0.420120057077	-1.28571190022	0.487073018217	0.549791874074	-0.0601183681994	-0.399947745343	-0.0584510939815	0.867843888787	-0.0738105692884	0.0296751330512	0.479733819016	0.245972130264	0.547888195721	-0.390307228237	0.987462202747	-35.0908564489
15	5.75795819451	2.36560587857	1.54711073128	6.07607308936	3.63320473522	5.91977147718	0.464165509731	0.803525610022	-0.884385211377	0.178133744726	0.348644736563	-0.550722661756	0.35495152256	0.717695416355	-0.787963579401	0.587051667718	0.151499454669	-0.145135013206	0.420187250875	-0.147584086624	0.551344178141	-39.5999278733	18.2010165647	-16.7209915273
16	6.03626741449	3.11594514042	2.03411325527	7.04796919475	4.44280331004	8.59767043793	0.188890436873	1.04378450458	-0.642348805102	-0.310087857315	-0.064752119579	0.698597299085	0.242843011081	-0.655501801885	-0.155838892577	0.504774877265	0.216640108804	-0.313831616579	0.473735598236	-0.142745545109	0.807045081386	-51.560701542	16.1448980879	-23.0284491266
17	4.9402987049	1.69123099945	-0.591892440865	5.45583934076	-0.274496028685	7.02084379937	-0.342109861405	1.62893641931	-0.311241560164	-0.859735514413	0.596273681782	0.703345357325	0.811045991339	-0.131398335508	-0.0916723331251	0.574756282278	-0.0571128134029	-0.210835058091	0.73903683004	-0.175824781125	0.690093499736	-49.4971669526	14.4809765655	-31.2444754767
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19	4.53697344791	1.62291147916	-0.668173416085	5.20874223897	-2.11310578231	9.71154521793	-0.122623856155	1.4071585147	0.72794308529	-0.678301558728	0.184448277703	0.537269878108	-0.7685106674	0.704893309701	-0.281231459788	0.543129957359	-0.154569858501	-0.207263746812	0.775573258977	0.111559822936	0.465440500507	-41.5819575212	29.6681637465	-27.5521311088
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21	5.54255347933	0.975710010817	2.02290448341	3.07422373763	0.367235371283	6.85677840616	-0.499593850151	0.952700411036	1.49060390826	-0.741487443805	0.230182063464	0.7869567924	-1.72386299767	0.42980224457	0.393461166329	0.635687089495	-0.0303126403246	-0.277716145826	0.336408430163	0.132052729865	0.820780611128	-39.9274465564	36.2800849256	-19.7144453127
22	5.28419370465	1.95573089405	1.80690371963	3.57771492898	1.20519427971	7.37716460427	0.0414813441295	0.987394135113	-0.438734071126	-0.436573392293	0.305364569932	0.128404658295	0.446395110171	0.63552809421	-0.183577756981	0.261556883882	0.0970346788968	-0.105562562281	0.399497980935	-0.178157642294	0.385321055177	-38.0247863606	20.9316279443	-20.1331431397
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30	3.95460274467	0.594905402857	-2.70852573975	1.28814227963	-0.130962007908	5.19427175671	-0.189687821141	1.2720938955	0.0623072756156	-0.117285863429	0.163689514732	0.500906669798	-0.386181265197	-0.418352455843	-0.010496170783	0.293487608056	-0.194784010027	0.137786944194	0.785574333932	-0.117727243441	0.373951198753	-31.252750196	-27.4622221245	-21.3553557696
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32	6.43208507433	-3.64909846837	1.11825278571	7.45240753986	-3.64013366139	5.07997721028	0.0889788013736	1.19683428047	0.836453451359	0.0613689756612	-1.22895881564	-1.38976551718	-0.6532178826	1.37340122405	1.09226437296	0.519442386124	-0.245020787697	0.122258086765	0.873133092219	0.00533959764567	0.682439986513	-16.3582504356	-21.6072368092	-30.5405250556
33	9.62068063686	-2.25494476234	5.77251101194	5.84831436539	-2.7960558122	9.5510726791	0.258280871561	-0.541923991907	0.0311817482992	-0.478428368093	0.0387549863841	0.0908823824507	0.108559053285	-0.902747845833	-0.223153814119	0.25493725493	-0.0463268323322	-0.0163164309516	0.338955312708	0.127831617651	0.269199996073	-13.2686897811	22.0622296503	-17.6424552411
34	6.24270006768	-0.632352038732	0.327545717974	1.1681541115	0.42563928995	7.45859191078	0.369746416869	0.699219842101	-0.320820920561	-0.93768210896	-0.109254823606	0.324400254764	0.688339595616	-0.372328144062	-0.339689717596	0.977180518416	0.125983849435	-0.207590435978	0.517832696018	0.137422365017	0.631684029277	-14.3633535916	22.7175560664	-35.5073003033
35	2.82979300613	-0.847549855989	1.09415182646	2.27041000511	-1.48656424041	8.41292224565	0.420718268788	0.468635814843	0.86712007725	-0.661914632002	-0.518424769465	-0.523767313087	-0.166227314491	0.833890459722	0.125436769134	0.497047142463	0.10543024883	0.12170075545	0.429060362002	0.258457889579	0.635910715108	-2.94731290424	24.7905810925	-21.8183968771
36	2.36596458826	0.0964111374697	-0.195004255423	1.16072566646	-1.37861116296	2.66531732199	0.443331139292	0.987358072276	0.457605960854	-1.55019606922	-0.756851795666	-0.122992707192	0.345950683298	-0.00540201529178	0.179364121265	1.31768854975	0.516849168437	0.0415748178339	0.9038086247	0.337425548062	0.607078292737	-12.1449139943	27.5900344585	-35.3997479176
37	5.53132905926	1.68863790598	5.43193086964	8.91074788167	-1.37137833134	2.04188849376	0.416073400581	0.181241877385	-0.482835702798	0.292861963238	0.149639820796	0.239948841256	1.18137712912	-0.0252243975439	-0.652073102929	0.483342019151	0.126888434246	-0.180325926099	0.493975819839	-0.0860960034682	0.371989532539	-31.4972368712	21.5945732994	-0.12415091631
38	5.02522181612	2.79452609305	2.29389258192	3.80560593237	1.80892292319	9.70930204017	0.0453240159024	-0.757738169716	0.00184882464559	0.0407885410296	-0.105018968065	-0.301182996516	-0.00487257136223	0.761207197609	0.0457782491259	0.364020043643	0.136596737939	-0.0804562026363	0.453097076636	-0.00266505353616	0.596192622522	-20.9644322119	27.9949356153	11.0778101119
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40	3.74055564172	-2.03543051222	1.77607426822	5.08106233015	1.42978035704	4.26898866598	-0.229211528461	-0.915081475755	0.892999001689	-0.447935502475	-0.407819378727	0.421268597237	-0.74050846394	-1.18410909051	0.533301620119	0.460790529979	0.246087429141	-0.209885709662	0.699851754474	-0.272995015788	0.605197950352	-38.0392073892	32.3839268344	2.37427890584
41	3.31844552284	0.266334165632	1.69454333987	3.86242236212	-0.0769083975859	4.71743548906	0.201529932158	-1.35538659856	-0.0389215860905	-0.158556017896	-0.0979688484081	0.149579273195	0.382060700838	-0.888147116045	-0.120509495314	0.380040451869	-0.111977094747	-0.17539618227	1.04982421386	-0.13212637396	0.566508837558	-30.3070718359	24.0660061632	10.1925064441
42	3.72483056552	1.28110378199	2.1798874174	1.35057342541	0.741739853763	1.50466916951	0.0248570247187	-0.350914827863	0.381636119153	0.0842033249965	0.205077960821	-0.156964128622	-0.206309365973	-0.273785375204	-0.0729448420871	-0.294787173031	-0.0505294286602	-0.561645055427	2.03296245509	-0.751869767189	0.711284922554	-33.262227424	33.3922140119	19.9474258071
43	4.68963631877	0.467511783797	2.83061736926	1.69956914526	0.594827069379	2.52457087047	0.0999788004407	-1.58352733889	-0.323579657741	0.525027451121	-0.372692592318	-0.197780761743	0.276946482972	-0.741528913846	0.239745988673	0.0738150132906	-0.0111214159569	-0.0775413114184	1.63200031292	-0.161741248084	0.702041606991	-23.0671311093	26.1303700139	19.1260368682
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45	6.01014171043	-0.256011296325	0.295680112116	2.86516637757	0.494006898097	2.51866872687	-0.281436363461	-0.605908225822	-1.32369793427	0.283509973484	0.0777891648997	0.190889826512	1.2396787259	-0.924560052193	0.286041058155	0.505090475231	-0.0567163946631	-0.0436535580164	0.250901167871	0.0529372290265	0.4528969223	-13.2402850697	-29.4235746846	8.42125798459
46	3.41908569227	0.363375103425	-1.51126796976	2.98903168854	-0.185157856481	3.62604931843	0.143385320149	-1.07144696404	0.179683764544	1.27846459422	-0.109460182221	-0.240842642465	-0.504207365276	0.871181960831	-0.0169874871674	0.513166241143	-0.045506470478	-0.0834497379662	0.260029953048	0.0597471762921	0.208806707165	-0.682320801786	-16.7259235477	15.9834195433
47	3.08698323359	-0.22396348021	0.522509185795	4.91070375817	0.143865639378	4.79377020067	0.0217204505748	0.0104164733145	0.041158782774	-0.120378983944	-0.104632096263	-0.901850816273	-0.292556192084	0.633107633006	0.0731764066794	0.149603673859	-0.008900751849	-0.00639707010607	0.241475525933	0.0875314544671	0.279197571072	4.68311325525	-18.6805282241	0.332937825235
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50	6.9701390072	-2.45322377831	-1.48648025375	8.70650463664	3.81397437197	6.95278400533	-0.0484444811332	0.0127440762087	0.288165493885	-0.641289459234	0.0256484445479	0.402580565646	-0.12798034516	0.0700585844173	-0.00136808856548	0.449862816437	-0.0397611789189	-0.00676587898771	0.195374531234	-0.0714302679913	0.352966981303	-49.0729835966	-11.1315929406	-17.7421870108
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54	6.22291402349	1.63332864645	2.85038420941	9.52034128628	5.66067330878	5.41332443978	-0.233898399215	0.242858488656	0.106026534481	0.293110815728	0.30467836968	0.358529835219	-0.263141311406	0.428685167493	-0.0770832807459	0.446987605097	0.0055051507253	0.0836835630596	0.301990445537	-0.117745082365	0.375600852119	-50.7301423938	5.94643623664	2.16482482166
55	2.38588383624	0.613245636886	-0.303153073498	2.69057692657	1.95639893038	6.37683090569	-0.289633665928	-0.218764098395	0.0390532508368	1.24378190117	-0.305938064152	0.982543756298	0.919227044255	-0.672810512314	0.55293092472	0.946657432876	0.0279879417145	0.362592559054	0.496279703	-0.168181271683	0.854810672189	-58.2894894167	0.247133311715	10.0519497217
56	0.429372185688	0.0803952475207	0.211622973997	1.27477209767	1.94572831387	4.91803248069	-0.248060808767	-0.414549389948	0.29263753533	1.6470468636	0.236575408211	0.506104011393	0.143983905234	0.251086184051	-0.0528052242875	1.43035007784	0.101241803578	0.282078891803	0.484119205405	-0.178479908268	0.685170146956	-53.6721195962	4.64203555441	13.3377081494

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 19 )	A	A	-2 - 19	1 - 22
2	2	chain 'A' and (resid 20 through 56 )	A	A	20 - 56	23 - 59
3	3	chain 'A' and (resid 57 through 69 )	A	A	57 - 69	60 - 72
4	4	chain 'A' and (resid 70 through 125 )	A	A	70 - 125	73 - 128
5	5	chain 'A' and (resid 126 through 149 )	A	A	126 - 149	129 - 152
6	6	chain 'A' and (resid 150 through 168 )	A	A	150 - 168	153 - 164
7	7	chain 'A' and (resid 169 through 221 )	A	A	169 - 221	165 - 213
8	8	chain 'B' and (resid -2 through 9 )	B	C	-2 - 9	1 - 12
9	9	chain 'B' and (resid 10 through 45 )	B	C	10 - 45	13 - 48
10	10	chain 'B' and (resid 46 through 102 )	B	C	46 - 102	49 - 105
11	11	chain 'B' and (resid 103 through 149 )	B	C	103 - 149	106 - 152
12	12	chain 'B' and (resid 150 through 175 )	B	C	150 - 175	153 - 172
13	13	chain 'B' and (resid 176 through 192 )	B	C	176 - 192	173 - 189
14	14	chain 'B' and (resid 193 through 222 )	B	C	193 - 222	190 - 219
15	15	chain 'C' and (resid 1 through 19 )	C	E	1 - 19	1 - 19
16	16	chain 'C' and (resid 20 through 35 )	C	E	20 - 35	20 - 35
17	17	chain 'C' and (resid 36 through 56 )	C	E	36 - 56	36 - 56
18	18	chain 'C' and (resid 57 through 70 )	C	E	57 - 70	57 - 70
19	19	chain 'C' and (resid 71 through 101 )	C	E	71 - 101	71 - 101
20	20	chain 'C' and (resid 102 through 112 )	C	E	102 - 112	102 - 112
21	21	chain 'C' and (resid 113 through 136 )	C	E	113 - 136	113 - 136
22	22	chain 'C' and (resid 137 through 166 )	C	E	137 - 166	137 - 157
23	23	chain 'C' and (resid 167 through 221 )	C	E	167 - 221	158 - 204
24	24	chain 'D' and (resid 0 through 35 )	D	G	0 - 35	1 - 36
25	25	chain 'D' and (resid 36 through 136 )	D	G	36 - 136	37 - 137
26	26	chain 'D' and (resid 137 through 168 )	D	G	137 - 168	138 - 163
27	27	chain 'D' and (resid 169 through 222 )	D	G	169 - 222	164 - 217
28	28	chain 'E' and (resid 0 through 31 )	E	I	0 - 31	1 - 32
29	29	chain 'E' and (resid 32 through 125 )	E	I	32 - 125	33 - 126
30	30	chain 'E' and (resid 126 through 167 )	E	I	126 - 167	127 - 162
31	31	chain 'E' and (resid 168 through 207 )	E	I	168 - 207	163 - 202
32	32	chain 'E' and (resid 208 through 223 )	E	I	208 - 223	203 - 218
33	33	chain 'F' and (resid -1 through 31 )	F	K	-1 - 31	1 - 33
34	34	chain 'F' and (resid 32 through 69 )	F	K	32 - 69	34 - 71
35	35	chain 'F' and (resid 70 through 168 )	F	K	70 - 168	72 - 158
36	36	chain 'F' and (resid 169 through 222 )	F	K	169 - 222	159 - 208
37	37	chain 'G' and (resid -1 through 19 )	G	M	-1 - 19	1 - 21
38	38	chain 'G' and (resid 20 through 56 )	G	M	20 - 56	22 - 58
39	39	chain 'G' and (resid 57 through 89 )	G	M	57 - 89	59 - 91
40	40	chain 'G' and (resid 90 through 147 )	G	M	90 - 147	92 - 149
41	41	chain 'G' and (resid 148 through 168 )	G	M	148 - 168	150 - 162
42	42	chain 'G' and (resid 169 through 190 )	G	M	169 - 190	163 - 184
43	43	chain 'G' and (resid 191 through 222 )	G	M	191 - 222	185 - 212
44	44	chain 'H' and (resid -1 through 19 )	H	O	-1 - 19	1 - 21
45	45	chain 'H' and (resid 20 through 45 )	H	O	20 - 45	22 - 47
46	46	chain 'H' and (resid 46 through 102 )	H	O	46 - 102	48 - 104
47	47	chain 'H' and (resid 103 through 149 )	H	O	103 - 149	105 - 151
48	48	chain 'H' and (resid 150 through 168 )	H	O	150 - 168	152 - 166
49	49	chain 'H' and (resid 169 through 222 )	H	O	169 - 222	167 - 220
50	50	chain 'I' and (resid 0 through 31 )	I	Q	0 - 31	1 - 32
51	51	chain 'I' and (resid 32 through 136 )	I	Q	32 - 136	33 - 133
52	52	chain 'I' and (resid 137 through 175 )	I	Q	137 - 175	134 - 161
53	53	chain 'I' and (resid 176 through 222 )	I	Q	176 - 222	162 - 206
54	54	chain 'J' and (resid -1 through 35 )	J	S	-1 - 35	1 - 37
55	55	chain 'J' and (resid 36 through 136 )	J	S	36 - 136	38 - 134
56	56	chain 'J' and (resid 137 through 221 )	J	S	137 - 221	135 - 200