PDB-9dql: human ClpP - Bortezomib - A192E / E196R

Basic information

• Entry: Database: PDB / ID: 9dql
• Title: human ClpP - Bortezomib - A192E / E196R
• Components: ATP-dependent Clp protease proteolytic subunit, mitochondrial
• Keywords: HYDROLASE / Endopeptidase / Extended / Inhibitor / Mutant

Function / homology

Function:

membrane protein proteolysis / mitochondrial protein catabolic process / endopeptidase Clp / endopeptidase Clp complex / ATP-dependent peptidase activity / protein quality control for misfolded or incompletely synthesized proteins / Mitochondrial protein degradation / proteolysis involved in protein catabolic process / peptidase activity / ATPase binding / endopeptidase activity / mitochondrial matrix / serine-type endopeptidase activity / mitochondrion / proteolysis / identical protein binding

Domain/homology:

ClpP, Ser active site / Endopeptidase Clp serine active site. / ClpP, histidine active site / Endopeptidase Clp histidine active site. / ATP-dependent Clp protease proteolytic subunit / Clp protease proteolytic subunit /Translocation-enhancing protein TepA / Clp protease / ClpP/crotonase-like domain superfamily

Component:

Chem-BO2 / ATP-dependent Clp protease proteolytic subunit, mitochondrial

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.2 Å
• Authors: Forrester, T.J.B. / Kimber, M.S.

Funding support

Canada, 2items

Organization	Grant number	Country
Natural Sciences and Engineering Research Council (NSERC, Canada)	RGPIN-2020-07113	Canada
Canadian Institutes of Health Research (CIHR)	PJT-186334	Canada

• Citation: Journal: Proc Natl Acad Sci U S A / Year: 2025; Title: Mechanism of allosteric activation in human mitochondrial ClpP protease.; Authors: Monica M Goncalves / Adwaith B Uday / Taylor J B Forrester / S Quinn W Currie / Angelina S Kim / Yue Feng / Yulia Jitkova / Algirdas Velyvis / Robert W Harkness / Matthew S Kimber / Aaron D Schimmer / Natalie Zeytuni / Siavash Vahidi / ; Abstract: Human ClpP protease contributes to mitochondrial protein quality control by degrading misfolded proteins. ClpP is overexpressed in cancers such as acute myeloid leukemia (AML), where its inhibition leads to the accumulation of damaged respiratory chain subunits and cell death. Conversely, hyperactivating ClpP with small-molecule activators, such as the recently discovered ONC201, disrupts mitochondrial protein degradation and impairs respiration in cancer cells. Despite its critical role in human health, the mechanism underlying the structural and functional properties of human ClpP remains elusive. Notably, human ClpP is paradoxically activated by active-site inhibitors. All available structures of human ClpP published to date are in the inactive compact or compressed states, surprisingly even when ClpP is bound to an activator molecule such as ONC201. Here, we present structures of human mitochondrial ClpP in the active extended state, including a pair of structures where ClpP is bound to an active-site inhibitor. We demonstrate that amino acid substitutions in the handle region (A192E and E196R) recreate a conserved salt bridge found in bacterial ClpP, stabilizing the extended active state and significantly enhancing ClpP activity. We elucidate the ClpP activation mechanism, highlighting a hormetic effect where substoichiometric inhibitor binding triggers an allosteric transition that drives ClpP into its active extended state. Our findings link the conformational dynamics of ClpP to its catalytic function and provide high-resolution structures for the rational design of potent and specific ClpP inhibitors, with implications for targeting AML and other disorders with ClpP involvement.

History

Deposition	Sep 24, 2024	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Apr 30, 2025	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: ATP-dependent Clp protease proteolytic subunit, mitochondrial

B: ATP-dependent Clp protease proteolytic subunit, mitochondrial

C: ATP-dependent Clp protease proteolytic subunit, mitochondrial

D: ATP-dependent Clp protease proteolytic subunit, mitochondrial

E: ATP-dependent Clp protease proteolytic subunit, mitochondrial

F: ATP-dependent Clp protease proteolytic subunit, mitochondrial

G: ATP-dependent Clp protease proteolytic subunit, mitochondrial

H: ATP-dependent Clp protease proteolytic subunit, mitochondrial

I: ATP-dependent Clp protease proteolytic subunit, mitochondrial

J: ATP-dependent Clp protease proteolytic subunit, mitochondrial

K: ATP-dependent Clp protease proteolytic subunit, mitochondrial

L: ATP-dependent Clp protease proteolytic subunit, mitochondrial

M: ATP-dependent Clp protease proteolytic subunit, mitochondrial

N: ATP-dependent Clp protease proteolytic subunit, mitochondrial

hetero molecules

Summary:

• 430 kDa, 14 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	429,886	37
Polymers	424,188	14
Non-polymers	5,698	23
Water	0	0

1

Summary:

• Idetical with deposited unit
• defined by author&software
• Evidence: electron microscopy, gel filtration

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	122.190, 93.880, 133.720
Angle α, β, γ (deg.)	90.000, 97.870, 90.000
Int Tables number	4
Space group name H-M	P1211
Space group name Hall	P2yb
Symmetry operation	#1: x,y,z #2: -x,y+1/2,-z

Components

#1: Protein

A B C D E F G H I J K L M N
ATP-dependent Clp protease proteolytic subunit, mitochondrial / Endopeptidase Clp

Details:

Mass: 30299.133 Da / Num. of mol.: 14 / Mutation: A192E, E196R
Source method: isolated from a genetically manipulated source
Details: mitochondrial targeting sequence removed, mutant / Source: (gene. exp.) Homo sapiens (human) / Gene: CLPP / Plasmid: pET24a+ / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q16740, endopeptidase Clp

#2: Chemical

A-301 B-301 C-301 D-301 E-301 F-301 G-301 H-301 I-301 J-301 K-301 L-301 M-301 N-301
ChemComp-BO2 / N-[(1R)-1-(DIHYDROXYBORYL)-3-METHYLBUTYL]-N-(PYRAZIN-2-YLCARBONYL)-L-PHENYLALANINAMIDE / BORTEZOMIB

Details:

Mass: 384.237 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: C₁₉H₂₅BN₄O₄ / Feature type: SUBJECT OF INVESTIGATION / Comment: medication, anticancer*YM

#3: Chemical

A-302 A-303 C-302 F-302 G-302 H-302 I-302 L-302 N-302
ChemComp-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 9 / Source method: obtained synthetically / Formula: Cl

• Has ligand of interest: Y
• Has protein modification: N

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 1.74 ų/Da / Density % sol: 29.4 %
• Crystal grow: Temperature: 295 K / Method: vapor diffusion, sitting drop; Details: 200 mM potassium acetate, 35% (v/v) pentaerythritol propoxylate (5/4 PO/OH)

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: CLSI / Beamline: 08ID-1 / Wavelength: 0.95358 Å
• Detector: Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Nov 23, 2023
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.95358 Å / Relative weight: 1
• Reflection: Resolution: 3.03→48.08 Å / Num. obs: 114141 / % possible obs: 99.8 % / Redundancy: 6.8 % / B_iso Wilson estimate: 98.14 Ų / CC_1/2: 0.998 / Net I/σ(I): 8.9
• Reflection shell: Resolution: 3.03→3.09 Å / Mean I/σ(I) obs: 0.67 / Num. unique obs: 3791 / CC_1/2: 0.246

Processing

Software

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

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.2→44.24 Å / SU ML: 0.5864 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 28.5714
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2368	3309	3.42 %
Rwork	0.1859	93431	-
obs	0.1877	96740	99.69 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 132.5 Ų

Refinement step

Cycle: LAST / Resolution: 3.2→44.24 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19668	0	401	0	20069

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0028	20451
X-RAY DIFFRACTION	f_angle_d	0.5213	27634
X-RAY DIFFRACTION	f_chiral_restr	0.0407	3143
X-RAY DIFFRACTION	f_plane_restr	0.0036	3500
X-RAY DIFFRACTION	f_dihedral_angle_d	13.3196	7696

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
3.2-3.25	0.4401	137	0.3735	3802	X-RAY DIFFRACTION	98.87
3.25-3.29	0.4012	138	0.3571	3888	X-RAY DIFFRACTION	99.38
3.29-3.35	0.3618	142	0.3241	3952	X-RAY DIFFRACTION	99.85
3.35-3.4	0.3169	139	0.3137	3864	X-RAY DIFFRACTION	99.85
3.4-3.46	0.3739	137	0.3148	3897	X-RAY DIFFRACTION	99.95
3.46-3.52	0.3527	140	0.2972	3863	X-RAY DIFFRACTION	100
3.52-3.59	0.3454	143	0.2885	3972	X-RAY DIFFRACTION	99.78
3.59-3.66	0.306	136	0.2702	3852	X-RAY DIFFRACTION	99.87
3.66-3.74	0.3372	139	0.2794	3919	X-RAY DIFFRACTION	100
3.74-3.83	0.3488	139	0.2363	3904	X-RAY DIFFRACTION	99.98
3.83-3.92	0.2684	140	0.2262	3928	X-RAY DIFFRACTION	99.88
3.93-4.03	0.3106	135	0.2103	3885	X-RAY DIFFRACTION	99.93
4.03-4.15	0.2468	138	0.1991	3882	X-RAY DIFFRACTION	99.9
4.15-4.28	0.2601	140	0.1952	3951	X-RAY DIFFRACTION	99.83
4.28-4.44	0.2001	139	0.1764	3889	X-RAY DIFFRACTION	99.95
4.44-4.61	0.1999	133	0.1667	3846	X-RAY DIFFRACTION	99.82
4.61-4.82	0.1946	141	0.1444	3941	X-RAY DIFFRACTION	99.9
4.82-5.08	0.2145	138	0.1571	3879	X-RAY DIFFRACTION	99.73
5.08-5.4	0.2213	133	0.1862	3867	X-RAY DIFFRACTION	99.85
5.4-5.81	0.2241	141	0.1835	3965	X-RAY DIFFRACTION	99.73
5.81-6.39	0.2631	136	0.1997	3870	X-RAY DIFFRACTION	99.5
6.39-7.32	0.209	131	0.1697	3865	X-RAY DIFFRACTION	99.08
7.32-9.2	0.1749	140	0.1371	3898	X-RAY DIFFRACTION	99.68
9.21-44.24	0.1833	134	0.1205	3852	X-RAY DIFFRACTION	98.52

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	3.2950524983	1.49389749102	0.646739228603	3.01193688217	0.0444436286385	2.73552457966	0.270070035016	-0.433773697471	0.477538502578	0.725304844311	-0.0416973581798	0.91125960939	-0.227288767172	-0.406931579719	-0.163159398239	1.47423393343	-0.104521844764	0.311140275076	0.691672366178	-0.146286227957	1.22259332996	-102.258506213	6.715978598	2.52880580756
2	2.1661266793	3.83319350335	-3.79254802922	6.46725070526	-6.23216034624	5.92345812774	0.555010098791	0.0105079718099	0.255394120407	0.714670784379	-0.134173322896	0.623801914369	-1.25743530433	-0.65955021304	-0.301629283521	1.16960062219	0.00480869307062	0.0909798429106	0.828438199966	-0.0645530913915	1.04480340198	-87.6600194287	22.3674438028	-9.89722078046
3	8.82559034125	4.54613342747	-5.73078777265	6.08121226327	-5.48715722551	8.24606544317	0.0830775176113	-1.10181242528	-0.0976260436142	0.155183576791	-0.152144708869	-0.615494869189	-0.013968820949	0.708871386089	0.0223484952801	1.31055448116	-0.124037055295	-0.027195426413	0.961943830557	-0.11197560398	0.912104841254	-85.7063608378	11.7886054573	9.19054612426
4	5.33621704113	5.07489163273	6.65987536168	4.90384842307	6.2500645898	8.42431074129	0.047892327977	-0.825284111784	0.0698451010145	0.76801871784	-0.341931121238	1.68779367984	-0.0991747818536	-0.948145304417	0.362024053038	1.48661039055	-0.0573249254075	0.249917128883	0.942580532637	0.0109719518292	1.49612455988	-111.178892559	-19.483053832	-3.32563515111
5	5.49423360764	-0.658821538175	-0.21105332848	3.28516900848	0.390074242313	6.01666053443	0.0899940496704	-0.76066203107	-0.165053224097	0.785890307128	-0.277899325833	0.315686554457	-0.00918067557649	-0.0838088993027	0.160526801588	1.26433154631	-0.225186245084	0.0818930268431	0.76089001647	-0.017213608487	0.968295979818	-95.3976059577	-15.6179800234	5.76420653952
6	8.727482771	8.21577032123	-6.01259601949	7.0256299389	-5.22942053953	4.01684572808	0.744430470475	-0.39157449778	-0.222205780604	0.514741652838	-0.855707665619	0.14929946532	-0.771500638746	0.827960520557	0.0309287074864	1.40567045867	-0.06854326066	-0.121594125454	0.837440094123	0.0408204227806	0.861106372131	-76.5443226348	-3.17036225606	1.82365740196
7	9.20259914959	6.04017759837	-3.27306531212	5.02081838903	-2.66323517935	4.18395249186	-0.0824871298268	-0.434476290963	-1.54386058705	1.08201537108	-0.581280613535	-0.525834865977	0.218741825116	0.222650950847	0.66811553527	1.46533371952	0.0182942790757	0.000713855325741	0.758666654853	0.045961509578	1.39489168446	-80.8161837767	-23.5568414343	8.20509242573
8	7.13712196557	-5.71509736134	3.16809194037	4.77562740702	-3.39578942394	4.10989972863	-0.187123851861	1.92257091699	-1.0828327946	-0.493932115115	0.126719230935	0.476501212516	2.10879475892	-0.912919517218	-0.249273408671	1.12226281349	-0.151622487497	0.214386528479	1.00742421154	-0.202017879769	1.69686225734	-115.98524838	-25.4780612567	-14.098036015
9	7.19802162938	-1.13590297584	-2.52848257797	3.06121956012	-0.313074324309	8.91959731903	0.0621303180706	-0.134587433541	-0.314478476013	0.262551137046	-0.0613334946677	0.691737909583	0.631215803231	-0.147231530647	-1.40336627993E-5	1.08071828234	-0.0119129125865	0.0980296306248	0.504178867823	0.0333659600772	1.19212370774	-104.693947029	-30.8185318469	-7.59235847872
10	6.69339221294	3.12121471885	0.607583510148	5.72050832919	-1.25734873921	2.45148593941	0.0263038524975	0.136119020011	-1.12090245029	1.25348855631	0.0513078831875	0.438795810267	1.10355152267	-0.171482865737	-0.111698402493	1.21404107062	-0.0249654210953	0.0616907105641	0.521933253665	-0.0315188121543	1.28945175447	-98.4086701906	-38.4109265856	-10.1994233288
11	6.67266406316	4.51688078563	1.628511538	3.5454560595	0.028520995043	1.83979621603	0.229211929989	-0.491666503252	-0.760384698087	0.793153448929	-0.00545822097627	0.310205324003	0.0929999766233	0.512432646109	-0.156416210735	1.21522667499	0.0336763881221	0.0126794227573	0.689414980258	-0.0648852461316	1.26366869364	-78.7370210579	-31.2464263237	-8.91522856875
12	9.15193039551	0.360954222186	2.05195924487	2.54060766927	-4.09765634785	7.69674017712	0.899156036317	-0.152933445229	-1.76780539672	0.500769180238	-0.660577864667	-0.362827904361	-0.0992526438986	1.69341490062	-0.93759621872	1.24146504337	0.108769628556	0.0197900075285	0.758034163611	-0.214243081754	1.60371603647	-82.6836433145	-45.3517683911	-13.0628215395
13	9.09677001464	6.66020639989	1.06254339767	6.4599002832	-0.616857175651	1.74201205005	-1.07184004155	0.286791488483	-1.53574009522	-0.564092947207	0.811603787041	-1.08614786895	0.712659368984	0.0525302597888	0.340415402234	1.65294053284	0.128106921242	0.253615379932	0.861383351352	-0.228864833954	1.67333877865	-98.4120049765	-48.2169111118	-17.5723219139
14	4.95135413039	0.566620566409	2.33617173366	3.13178119845	0.190393228342	4.82130401602	-0.587050085121	-0.282867456036	-0.913950825259	0.835641702956	0.016002610972	1.0457457002	-0.161398467351	-0.814057472433	0.516574854997	1.19088815078	0.0205402908657	0.256275948045	1.28380129546	-0.0192874854154	1.40927274471	-117.872527878	-27.7267147528	-24.2170173092
15	4.93927667546	3.97083029615	-0.467507348101	4.24199505571	-1.11697401148	5.73072825891	-0.0705768768863	0.905044358193	-0.0853295040976	-0.160769557272	0.987384300005	1.07727296433	0.532792893362	-1.16518914996	-0.685175373742	1.15670217176	-0.232337772815	0.17692849423	1.10126856224	-0.0447622178952	1.53743134373	-117.597423706	-34.591345087	-29.7256917706
16	3.03806630495	2.39929388493	2.07741562157	4.55672138647	-0.927641149527	5.53071301878	0.126322650874	0.72870540499	-0.926167917686	0.10615796317	0.375347391549	0.783037608697	1.2637899849	-0.655306487456	-0.685761019466	1.09374464762	-0.154525577945	0.134866072123	1.0048266165	-0.410504622819	1.74697098442	-111.780925741	-37.8634291048	-31.2936797106
17	6.66059458022	-0.671929061224	2.30490582731	0.176475036811	-0.24949470842	3.60791163111	-0.547134234275	1.63081671194	-1.76865351396	0.0165602829541	0.447329434392	-0.136424108677	-0.0181259294702	-0.214489681398	0.0457566868388	1.2761846886	-0.0920933487725	0.290537720864	1.08835080106	-0.437628103281	1.51721425168	-106.272889651	-36.0189352189	-39.0986154413
18	4.98553953057	6.28826755153	5.93548741327	8.33077682716	8.32826462817	8.39967386035	1.23817555448	0.953140360709	-3.16064753071	1.17386934067	-0.0836994212117	-0.17786024831	0.675767550993	0.419773849568	-1.005790169	1.21449856671	-0.0922827458845	-0.0564200440841	0.977940789076	-0.39877050092	1.80945566426	-93.5966245911	-43.2368376503	-33.4417292503
19	6.02043908706	3.88222949562	-5.32739090302	4.33978599824	-6.49133881066	9.85517204393	-0.611009171062	0.33930738941	-0.44417342556	0.742645743387	-0.809228345371	0.590587689127	2.13521416404	1.03580084825	0.365288686475	1.43979876028	-0.0217900205475	0.0579239561668	1.36735342943	-0.946763784035	1.61925319448	-101.708368878	-45.5526345253	-45.024178016
20	7.36229142255	-0.836707465757	-0.601315980161	1.97679762623	-0.920979354207	4.40828600593	1.04501672117	1.01508893132	-1.32299933066	-0.493817593601	-0.384853671203	0.114452199112	1.06592270376	-0.236436765368	-0.489649166083	1.52684920275	-0.523312389465	-0.0986826352249	2.05132404182	-0.481353104188	1.50680766858	-116.25071449	-38.7135067	-46.5389811502
21	6.31280398466	-4.2807303561	-6.05955708794	3.02274151336	4.21403108377	5.86629848349	-0.115001132048	0.813135787823	3.42693214671	-0.250384842434	1.4202220711	-0.10514243041	-2.05106116436	-1.1490605273	-1.1711874633	1.59870374245	0.0153209276049	-0.0735149824991	1.61708024913	-0.0300696064599	1.6437340585	-127.143015193	-7.87068512639	-26.6141122839
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40	2.08567949315	-1.51313932978	2.32153110788	4.05517687078	-4.21884081711	4.74454535123	-0.170310555274	-0.418617929352	0.12845004473	0.429060761572	0.318791578831	-0.204062004557	1.46179032671	-0.643319249285	-0.389143192362	1.68182275475	-0.0831794163746	0.325601512877	0.890800964156	-0.0695592614354	1.52026996535	-115.566481271	3.82315350685	-7.37247915465
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42	9.22644105644	-1.24131396255	1.56271992788	9.02136755767	-1.63851037745	7.36475698563	-0.420629427657	0.595633052955	-1.63466408313	1.63604532555	0.675435362753	1.34773110036	0.644754338289	-0.726893232539	-0.123420232728	1.14420960107	0.218169061858	0.140932390959	0.825960136108	0.119229910815	1.28432992007	-120.340476721	12.437104202	-19.4831433791
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58	5.23135080599	-0.252309025474	0.82975916243	3.86429934086	2.7683570822	3.98978618254	-0.533647659941	0.130828416337	-0.569853628209	-1.38146848473	0.355518562471	1.03524382857	-0.194286184418	0.588479565166	0.154352436071	1.2644113278	-0.0377953165331	0.0330232769353	2.97714627417	0.327313205631	1.04411250203	-88.5884871202	14.2660145759	-74.1108792693
59	0.420822171747	0.685624630215	1.43351897118	2.11840581398	0.873537368249	5.11829038252	0.189275416104	4.26412314493	-1.3790666817	-1.06995958222	0.86029311269	-0.909777681162	0.990634264687	0.125206063496	-0.617098214133	1.1991105585	0.0115173288597	0.391294578701	2.43332355847	-0.739156075	1.11373976978	-66.8674293296	-8.89021077981	-64.8291486404
60	8.49967684147	0.92381809771	0.803659697121	3.56844477234	-3.22315589754	3.49322729285	-0.0802202308075	0.993798363869	1.35122274808	-0.249563243552	0.363627831632	-1.15338406674	-0.104950145687	1.05132375639	-0.0582163364732	1.09482620969	0.000228256966607	0.198614366384	2.25815585641	-0.266090378024	1.36977527193	-70.9241679767	0.426972747811	-69.1369934639
61	7.81942976809	-0.23906819194	-5.81770852734	5.21894776185	0.837320178904	4.53101006194	-0.245469855708	1.09707288978	0.513529732279	-0.703444531016	-0.777224196258	-0.855046158593	0.0314255048581	-0.951575777953	1.20868947551	1.30330178931	-0.10171649232	0.10370735313	2.19745919994	-0.229074080767	1.0954738516	-73.7099714341	-8.04201448117	-72.8403608884
62	4.81725201921	0.754963399585	-3.57466127786	5.56487753464	0.292172022278	2.9370593613	-0.263574829348	1.08196912413	-0.146111562095	-1.98272490053	0.162644792761	1.23023986564	-2.08351753954	-2.76762912276	0.366195877615	1.4108736247	0.026455237194	-0.14148043552	2.60528094532	-0.0382017738783	0.663645520863	-81.8181404677	0.368500056748	-72.3658399116
63	4.35372090398	-2.16369855377	-0.507592754651	3.99434718649	-0.325026470958	0.875622577795	0.0466324019379	1.90804110201	-0.539827576119	-1.11738113716	-0.0623687455827	-0.0123304747574	0.11125934886	-0.91988263151	0.106030704657	1.251361825	-0.19776180769	0.0238121246187	2.37324415795	-0.311501215059	0.948227660795	-83.9527371317	-10.678157256	-70.7090152149
64	6.10635661726	-3.80222083377	-3.29481142165	6.99067378409	3.82347930633	3.93110336892	-0.0359469152082	1.38229601391	0.669280060794	-0.837470696684	0.151954199365	-0.271176074794	-0.841994910593	-0.0239706862782	0.142842814391	1.13962741654	-0.0575964164381	-0.149715051944	2.29195875379	-0.112244088078	0.926696815074	-97.1674058608	0.604119448781	-68.8848563244
65	3.17942436268	-0.496017749441	-4.61063652593	4.69329823279	-1.63171927874	7.8577356438	-0.245778118024	1.60285224184	0.220710087719	-0.745991699555	0.394261349062	1.4544282295	-1.04201295361	-1.18545915495	0.415539672177	1.66571901459	-0.0547047654964	-0.426234191183	2.68891351611	-0.462362681314	1.11015631742	-97.9435060517	-11.0659682978	-77.6317347841
66	6.4143930368	-2.19643095243	-2.22353557338	8.04000992238	2.99919321237	6.73360761829	-0.261328577795	1.06187339674	-2.33172454405	-2.09075646593	-0.311124614492	1.15332426028	-0.742878184264	-1.0785206992	0.105498705131	1.46992872362	-0.386323945117	-0.0375411192603	2.18738057446	-0.511831531555	1.21585902807	-91.9947348877	-18.9662178048	-72.6005355997
67	4.56713454679	1.01176105434	-2.55526791855	6.11258476755	3.01848611111	5.58498603376	-0.762839344997	1.00401029588	-1.03327862448	-0.784296872914	1.14567817105	-1.77240223522	-0.330145787477	0.247368942749	-0.379359910439	1.5883160771	-0.279022570036	0.46931702993	2.56819372085	-0.984963374827	1.49712143865	-78.2049508272	-21.4854262098	-78.3106902538
68	8.31884204384	-1.81775351194	0.244175813339	6.65777113118	-4.90934914558	7.35982266806	-2.11357775997	0.825541131907	-1.18104554575	-0.337473097696	-0.0561035698073	-1.60346332661	0.0786471005144	-0.584112078521	1.99635605183	1.18508874528	-0.205203191717	-0.0919498953322	2.21894979192	-0.144362827619	1.72156912244	-54.2282702687	-16.874320092	-54.5256770535
69	4.72463577081	4.39527379798	-0.0821100490737	5.70976000625	-3.92967324951	9.31424564469	-0.69028589722	0.99291050614	-1.03979803109	-0.888650140884	0.735698693538	-1.21889343188	0.344966379158	0.787078946711	0.175136910952	1.14946454385	-0.193198861359	0.147154711635	2.1919545548	-0.586247996063	1.25598498018	-64.8462977864	-20.0519073969	-61.1590507191
70	6.3382724462	-0.490831554943	-5.14028325038	1.94097886538	-0.0185733330165	4.15236474364	0.459342725944	0.599965460767	-0.304378737117	0.110553349908	-0.897527404719	0.108394423936	-1.28869431172	-0.7378908879	0.401962392457	1.19603015305	-0.0241348234404	0.0360012937591	1.92759021369	-0.672806542124	1.4149649321	-63.6490975316	-27.0806645852	-60.9580306117
71	3.7371152051	-3.96510207489	-3.49985794096	7.04292056316	0.871795763486	5.66869206083	-0.103411467641	0.947373631548	-0.679708088535	-1.4822730613	0.414200166336	-0.891851735383	0.0213100937863	0.381192612312	-0.0678043989852	1.27795098245	-0.101393427408	0.217422369062	2.1914116916	-0.969886496709	1.57365248366	-70.2003519789	-28.7982575779	-61.8196306971
72	4.57027658376	-1.28113579608	4.44141328056	0.647212090468	-1.73385991747	4.34213950718	-0.49023114352	0.939360672018	-1.13721484714	0.236210738473	0.428160961818	-0.197516287059	0.279966445007	0.676297552521	0.0636889865865	1.41187865982	-0.24368437087	0.296444110931	1.60400184574	-0.820174375684	1.60714606057	-75.973749019	-32.5687233049	-54.9782835614
73	5.49778834324	-7.31697424054	-4.4654756964	2.18255697544	5.56490190788	4.28508573782	0.970308680303	1.04869467669	0.180185663303	-1.44836076814	-0.404069114597	-0.406172281301	0.0212002470766	-0.528751380753	-0.359913925378	1.33224341607	-0.192886675253	0.0503480490565	1.73807285537	-0.820881540533	1.6787285554	-88.8260590218	-29.4685990336	-62.5624646381
74	0.550442518601	0.400184443719	-0.619321370609	1.76434898914	-2.54448676827	3.80862696502	1.78814368185	0.0235588680192	-1.0227712929	-0.794151312996	-0.610282199748	0.380794347262	0.637360548466	-1.64486055334	-0.229762915315	1.69847165794	-0.0858017301159	0.0380539847142	1.72675016548	-0.918877560128	1.80215006642	-83.9164769336	-41.5996763057	-58.0519941777
75	3.88566455617	1.86811872308	3.43871992343	7.89369065365	2.56829259563	3.65025016832	2.76011203297	-0.654916449183	-2.50039446252	-0.257118068565	-1.64298936988	-0.315076432757	0.410462502117	0.429689532575	-0.974791778931	1.56137624919	0.135893370582	-0.0407107965844	1.26892287529	-0.481776281933	1.84112347933	-72.9395790601	-43.213939162	-52.5936379539
76	0.566067552735	-0.39949345824	-2.1354450891	5.88096388388	1.89241616525	9.22432098843	0.778750738456	2.38037526321	-0.245243235372	-1.45901163384	-0.263365608871	-0.967932622735	1.78325056947	0.904471682137	-1.07489444433	1.31470998325	0.414926592685	0.278515510316	1.8414328881	-0.655093858158	1.81662211178	-62.2406845282	-41.2703951225	-55.6421847073
77	6.81605266681	0.899615504778	3.09304496188	8.36682798525	-5.0942455204	8.27728883287	0.350542516192	0.917894757499	0.0998600023457	0.863003640814	-1.42890190567	-0.808611220335	-0.687984206864	0.661662861249	0.954589497575	1.16746534328	0.0854912336887	0.153268261826	1.27193493719	-0.0641199372603	1.17922842828	-50.5301634005	-16.6345883431	-41.2147956926
78	2.62125014862	-1.81345353041	-1.15589312548	6.5569683221	-2.74290945415	4.87808387795	1.66178139935	3.88267146704	1.00779771462	-1.20352169738	-0.129854737242	-1.50845931493	-0.4343852719	-0.34559467229	0.0536212615121	1.25600448794	0.0717826380962	0.231914796363	2.01114690333	-0.537508332259	1.25961696715	-54.4393135205	-24.346168511	-48.2858709188
79	7.51870723592	-1.8673530299	-0.806976532635	4.36548011015	-2.94819734847	2.49172184569	0.185168223352	1.35157099401	-1.42654427814	-0.693177363672	-0.561895603096	-0.628582470441	0.88995501451	0.0580903733124	0.292143100663	1.01688663325	0.149513023462	0.188712579678	1.0797182654	-0.36310812607	1.44135546706	-53.1369415364	-30.7088794624	-38.2398777549
80	7.78243899816	3.48130387168	4.38508096418	1.40446296009	0.714774734918	3.92007052397	0.209334510274	0.830768809452	-0.374732528476	0.0293642718214	-0.262485389894	-0.476977492204	0.320196896693	-0.152921635238	0.0899294528366	1.28508990112	0.187844479104	0.0318862272113	1.06061378922	-0.374799461476	1.3961762366	-70.8392543466	-37.2516765721	-34.6345329255
81	9.59243126007	4.17155684484	-1.72851126871	6.88212079642	-1.25936094611	5.50538246496	0.3493637085	-0.781016059624	-1.18926434968	0.258862392793	-0.338958435876	-0.366575020988	0.980144252898	0.848018219822	0.0884943561234	1.22281788764	0.177313363498	0.0939732210081	0.860398832706	-0.0621971024428	1.25609923635	-55.8671467694	-37.3704330912	-24.9317610953
82	5.82382962094	1.81650214829	-4.23298137927	4.20907854862	-3.05850590716	6.31477534379	0.140477938444	0.338999631822	-0.124667175001	-0.229087267151	-0.436224653411	-0.66491047548	-0.223120142638	0.671847698891	0.0466069445722	1.10746474905	0.169049453361	0.0751421570855	1.32934290766	0.146147915804	1.220649349	-47.4451720513	-5.42639727069	-34.1747058763
83	4.17649637676	2.24386370205	1.95866701013	1.52963637855	-0.0271692827916	3.23298601307	-0.05767783423	0.534412503479	-0.305124685317	0.414200047058	-0.324460791161	-0.898894593027	0.0524997949339	0.781993914361	0.345058795236	0.924216749242	0.00033158676759	-0.203389389363	1.04646761435	0.237022851856	1.19880999983	-47.0418811977	-9.0443606415	-20.2558690214
84	4.51952129861	4.96123100983	1.70143632062	6.38551007129	0.794797180668	1.09863523177	0.204927406936	0.449132167066	-1.18481626046	0.306868227836	-0.0903059228575	-0.31328950215	0.193431315922	-0.0210276235239	-0.0902054488517	1.22176012963	0.100467702139	-0.0564032759472	0.978566883033	-0.00537798194164	1.2819404576	-62.3244092373	-23.8457752902	-13.6050698313
85	9.21463941367	4.26056958338	-2.65653486918	6.78935311815	-2.51463674613	3.77155572695	0.664665376538	-1.32064063018	-0.104011533108	1.4864036747	-0.488593241592	-0.596299087047	-0.00628752786926	0.905324303864	-0.0806731635959	1.36254131504	0.0228885443054	-0.207619044816	1.11348318138	0.0112893351343	0.979415460694	-49.6894799768	-7.23531248877	-6.96027196321
86	9.06705450378	-0.47477417553	2.0344776075	2.8565787362	2.46059151817	2.73069177014	-1.05151164993	3.84681221104	0.87947746847	-2.25509820643	0.416186515244	-0.499901874321	-0.149360707101	-1.53865070299	0.681130773357	1.42326993195	-0.0286994377145	-0.00909040114505	1.93642497678	0.184967194721	1.09116781157	-53.2904733987	12.7345843252	-43.8159561053
87	5.33791698905	0.861394771292	-2.35121131694	6.55262923049	1.26847341222	4.50979587114	0.0584369707841	0.327138804545	0.00692749383255	-0.168024296962	-0.0924505656243	-0.789345546731	-0.536560734045	0.792208801905	0.0224831614628	1.02852202643	-0.17044647464	-0.181961945867	0.936525037755	0.065134385318	0.79662557661	-52.6360974209	15.1640307936	-25.6759873719
88	8.67573979451	5.1306930011	-6.01304609172	5.42640901625	-7.57320648759	9.72195355363	0.48472226087	-0.25639427338	-0.865379277517	1.22719865319	-0.479123113129	-0.90844246949	-0.499203772455	0.56553205776	0.102771136621	1.04665675749	-0.100032468214	-0.174944319264	0.690895640425	-0.0357198721471	0.830727730726	-63.3905385062	5.96833805871	-7.84140094304
89	9.74057778651	0.402849423706	-2.3694275204	7.08327911346	-4.34324326109	6.28157805171	-0.344924331979	-0.109384606401	0.10849141929	0.642345311944	1.0061953748	-0.391692131443	-0.779564437265	0.199176286536	-0.290373977494	1.36818184711	-0.0928733212624	-0.0519435318166	0.884427926212	-0.134388583782	1.09018925239	-62.3412822188	24.2434304363	-11.143830948
90	2.01980209488	1.77409039324	-4.27814346848	8.73723633692	-3.71635150532	8.96820880128	-0.838450704864	1.06872058609	1.05104707451	-1.00610481963	0.460224775882	-1.32419629969	-0.0601663671289	-0.427953252141	-0.00167928703478	1.4910445359	-0.173355315505	0.0473760121334	1.06190883981	0.22675964103	1.50229848519	-53.7093011275	31.1112109417	-25.7413015621

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 59 through 177 )	A	A	59 - 177	1 - 109
2	2	chain 'A' and (resid 178 through 212 )	A	A	178 - 212	110 - 144
3	3	chain 'A' and (resid 213 through 249 )	A	A	213 - 249	145 - 181
4	4	chain 'B' and (resid 58 through 81 )	B	C	58 - 81	1 - 15
5	5	chain 'B' and (resid 82 through 177 )	B	C	82 - 177	16 - 111
6	6	chain 'B' and (resid 178 through 212 )	B	C	178 - 212	112 - 146
7	7	chain 'B' and (resid 213 through 249 )	B	C	213 - 249	147 - 183
8	8	chain 'C' and (resid 58 through 81 )	C	E	58 - 81	1 - 14
9	9	chain 'C' and (resid 82 through 125 )	C	E	82 - 125	15 - 58
10	10	chain 'C' and (resid 126 through 177 )	C	E	126 - 177	59 - 110
11	11	chain 'C' and (resid 178 through 212 )	C	E	178 - 212	111 - 145
12	12	chain 'C' and (resid 213 through 227 )	C	E	213 - 227	146 - 160
13	13	chain 'C' and (resid 228 through 249 )	C	E	228 - 249	161 - 182
14	14	chain 'D' and (resid 59 through 109 )	D	G	59 - 109	1 - 41
15	15	chain 'D' and (resid 110 through 125 )	D	G	110 - 125	42 - 57
16	16	chain 'D' and (resid 126 through 160 )	D	G	126 - 160	58 - 92
17	17	chain 'D' and (resid 161 through 187 )	D	G	161 - 187	93 - 119
18	18	chain 'D' and (resid 188 through 212 )	D	G	188 - 212	120 - 144
19	19	chain 'D' and (resid 213 through 227 )	D	G	213 - 227	145 - 159
20	20	chain 'D' and (resid 228 through 248 )	D	G	228 - 248	160 - 180
21	21	chain 'E' and (resid 59 through 81 )	E	I	59 - 81	1 - 13
22	22	chain 'E' and (resid 82 through 109 )	E	I	82 - 109	14 - 41
23	23	chain 'E' and (resid 110 through 138 )	E	I	110 - 138	42 - 70
24	24	chain 'E' and (resid 139 through 160 )	E	I	139 - 160	71 - 92
25	25	chain 'E' and (resid 161 through 177 )	E	I	161 - 177	93 - 109
26	26	chain 'E' and (resid 178 through 187 )	E	I	178 - 187	110 - 119
27	27	chain 'E' and (resid 188 through 212 )	E	I	188 - 212	120 - 144
28	28	chain 'E' and (resid 213 through 227 )	E	I	213 - 227	145 - 159
29	29	chain 'E' and (resid 228 through 238 )	E	I	228 - 238	160 - 170
30	30	chain 'E' and (resid 239 through 249 )	E	I	239 - 249	171 - 181
31	31	chain 'F' and (resid 59 through 81 )	F	K	59 - 81	1 - 14
32	32	chain 'F' and (resid 82 through 109 )	F	K	82 - 109	15 - 42
33	33	chain 'F' and (resid 110 through 125 )	F	K	110 - 125	43 - 58
34	34	chain 'F' and (resid 126 through 160 )	F	K	126 - 160	59 - 93
35	35	chain 'F' and (resid 161 through 187 )	F	K	161 - 187	94 - 120
36	36	chain 'F' and (resid 188 through 212 )	F	K	188 - 212	121 - 145
37	37	chain 'F' and (resid 213 through 227 )	F	K	213 - 227	146 - 160
38	38	chain 'F' and (resid 228 through 238 )	F	K	228 - 238	161 - 171
39	39	chain 'F' and (resid 239 through 248 )	F	K	239 - 248	172 - 181
40	40	chain 'G' and (resid 57 through 81 )	G	M	57 - 81	1 - 14
41	41	chain 'G' and (resid 82 through 92 )	G	M	82 - 92	15 - 25
42	42	chain 'G' and (resid 93 through 109 )	G	M	93 - 109	26 - 42
43	43	chain 'G' and (resid 110 through 138 )	G	M	110 - 138	43 - 71
44	44	chain 'G' and (resid 139 through 187 )	G	M	139 - 187	72 - 120
45	45	chain 'G' and (resid 188 through 213 )	G	M	188 - 213	121 - 146
46	46	chain 'G' and (resid 214 through 247 )	G	M	214 - 247	147 - 180
47	47	chain 'H' and (resid 58 through 81 )	H	O	58 - 81	1 - 17
48	48	chain 'H' and (resid 82 through 109 )	H	O	82 - 109	18 - 45
49	49	chain 'H' and (resid 110 through 149 )	H	O	110 - 149	46 - 85
50	50	chain 'H' and (resid 150 through 177 )	H	O	150 - 177	86 - 113
51	51	chain 'H' and (resid 178 through 213 )	H	O	178 - 213	114 - 149
52	52	chain 'H' and (resid 214 through 249 )	H	O	214 - 249	150 - 185
53	53	chain 'I' and (resid 59 through 81 )	I	Q	59 - 81	1 - 11
54	54	chain 'I' and (resid 82 through 138 )	I	Q	82 - 138	12 - 68
55	55	chain 'I' and (resid 139 through 177 )	I	Q	139 - 177	69 - 107
56	56	chain 'I' and (resid 178 through 212 )	I	Q	178 - 212	108 - 142
57	57	chain 'I' and (resid 213 through 227 )	I	Q	213 - 227	143 - 157
58	58	chain 'I' and (resid 228 through 248 )	I	Q	228 - 248	158 - 178
59	59	chain 'J' and (resid 58 through 92 )	J	S	58 - 92	1 - 23
60	60	chain 'J' and (resid 93 through 109 )	J	S	93 - 109	24 - 40
61	61	chain 'J' and (resid 110 through 125 )	J	S	110 - 125	41 - 56
62	62	chain 'J' and (resid 126 through 138 )	J	S	126 - 138	57 - 69
63	63	chain 'J' and (resid 139 through 187 )	J	S	139 - 187	70 - 118
64	64	chain 'J' and (resid 188 through 213 )	J	S	188 - 213	119 - 144
65	65	chain 'J' and (resid 214 through 224 )	J	S	214 - 224	145 - 155
66	66	chain 'J' and (resid 225 through 238 )	J	S	225 - 238	156 - 169
67	67	chain 'J' and (resid 239 through 248 )	J	S	239 - 248	170 - 179
68	68	chain 'K' and (resid 59 through 81 )	K	U	59 - 81	1 - 12
69	69	chain 'K' and (resid 82 through 109 )	K	U	82 - 109	13 - 40
70	70	chain 'K' and (resid 110 through 125 )	K	U	110 - 125	41 - 56
71	71	chain 'K' and (resid 126 through 160 )	K	U	126 - 160	57 - 91
72	72	chain 'K' and (resid 161 through 187 )	K	U	161 - 187	92 - 118
73	73	chain 'K' and (resid 188 through 213 )	K	U	188 - 213	119 - 144
74	74	chain 'K' and (resid 214 through 227 )	K	U	214 - 227	145 - 158
75	75	chain 'K' and (resid 228 through 238 )	K	U	228 - 238	159 - 169
76	76	chain 'K' and (resid 239 through 247 )	K	U	239 - 247	170 - 178
77	77	chain 'L' and (resid 59 through 92 )	L	W	59 - 92	1 - 23
78	78	chain 'L' and (resid 93 through 109 )	L	W	93 - 109	24 - 40
79	79	chain 'L' and (resid 110 through 170 )	L	W	110 - 170	41 - 101
80	80	chain 'L' and (resid 171 through 213 )	L	W	171 - 213	102 - 144
81	81	chain 'L' and (resid 214 through 249 )	L	W	214 - 249	145 - 180
82	82	chain 'M' and (resid 58 through 109 )	M	Y	58 - 109	1 - 44
83	83	chain 'M' and (resid 110 through 177 )	M	Y	110 - 177	45 - 112
84	84	chain 'M' and (resid 178 through 212 )	M	Y	178 - 212	113 - 147
85	85	chain 'M' and (resid 213 through 249 )	M	Y	213 - 249	148 - 184
86	86	chain 'N' and (resid 57 through 81 )	N	AA	57 - 81	1 - 15
87	87	chain 'N' and (resid 82 through 177 )	N	AA	82 - 177	16 - 111
88	88	chain 'N' and (resid 178 through 213 )	N	AA	178 - 213	112 - 147
89	89	chain 'N' and (resid 214 through 238 )	N	AA	214 - 238	148 - 172
90	90	chain 'N' and (resid 239 through 249 )	N	AA	239 - 249	173 - 183