PDB-9dqk: human ClpP - Apo - A192E / E196R

Basic information

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

ATP-dependent Clp protease proteolytic subunit, mitochondrial

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.75 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:

• 425 kDa, 14 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	424,684	28
Polymers	424,188	14
Non-polymers	496	14
Water	1,117	62

1

Summary:

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

Symmetry operations:

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

Calculated values:

Buried area	53200 Å2
ΔGint	-368 kcal/mol
Surface area	90160 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	121.320, 94.990, 134.360
Angle α, β, γ (deg.)	90.000, 96.110, 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-CL / CHLORIDE ION

Details:

Mass: 35.453 Da / Num. of mol.: 14 / Source method: obtained synthetically / Formula: Cl

#3: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 62 / Source method: isolated from a natural source / Formula: H₂O

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

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 1.76 ų/Da / Density % sol: 30.3 %
• 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: 2.62→49.07 Å / Num. obs: 179085 / % possible obs: 99.9 % / Redundancy: 6.9 % / B_iso Wilson estimate: 66.54 Ų / CC_1/2: 0.99 / Net I/σ(I): 10.6
• Reflection shell: Resolution: 2.62→2.67 Å / Mean I/σ(I) obs: 0.67 / Num. unique obs: 5951 / CC_1/2: 0.19 / % possible all: 100

Processing

Software

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

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.75→49.07 Å / SU ML: 0.5026 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 30.1386
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	Rfactor	Num. reflection	% reflection
Rfree	0.2504	3382	2.19 %
Rwork	0.2064	151381	-
obs	0.2073	154763	99.84 %

• Solvent computation: Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: FLAT BULK SOLVENT MODEL
• Displacement parameters: B_iso mean: 94.51 Ų

Refinement step

Cycle: LAST / Resolution: 2.75→49.07 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	19686	0	14	62	19762

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0015	20036
X-RAY DIFFRACTION	f_angle_d	0.4264	27082
X-RAY DIFFRACTION	f_chiral_restr	0.0395	3119
X-RAY DIFFRACTION	f_plane_restr	0.0034	3439
X-RAY DIFFRACTION	f_dihedral_angle_d	11.276	7642

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.75-2.79	0.3744	144	0.3859	6299	X-RAY DIFFRACTION	99.85
2.79-2.83	0.4301	141	0.37	6259	X-RAY DIFFRACTION	99.83
2.83-2.88	0.3977	139	0.3485	6365	X-RAY DIFFRACTION	99.94
2.88-2.92	0.3439	141	0.3292	6286	X-RAY DIFFRACTION	99.94
2.92-2.97	0.4013	141	0.3241	6365	X-RAY DIFFRACTION	100
2.97-3.03	0.3238	140	0.2969	6267	X-RAY DIFFRACTION	99.95
3.03-3.08	0.2881	143	0.3097	6363	X-RAY DIFFRACTION	100
3.08-3.15	0.3594	142	0.3004	6289	X-RAY DIFFRACTION	100
3.15-3.22	0.3635	138	0.3078	6364	X-RAY DIFFRACTION	100
3.22-3.29	0.3202	141	0.2804	6298	X-RAY DIFFRACTION	99.97
3.29-3.37	0.3191	142	0.2535	6320	X-RAY DIFFRACTION	100
3.37-3.46	0.2966	140	0.2515	6271	X-RAY DIFFRACTION	99.75
3.46-3.57	0.2632	142	0.2262	6329	X-RAY DIFFRACTION	99.92
3.57-3.68	0.3332	138	0.222	6302	X-RAY DIFFRACTION	99.97
3.68-3.81	0.2378	143	0.2199	6336	X-RAY DIFFRACTION	99.88
3.81-3.97	0.2527	140	0.2034	6295	X-RAY DIFFRACTION	99.86
3.97-4.15	0.2776	141	0.1923	6306	X-RAY DIFFRACTION	99.78
4.15-4.36	0.2076	143	0.1655	6264	X-RAY DIFFRACTION	99.75
4.36-4.64	0.2005	141	0.1626	6344	X-RAY DIFFRACTION	99.8
4.64-5	0.2191	140	0.1634	6320	X-RAY DIFFRACTION	99.8
5-5.5	0.2152	140	0.1943	6305	X-RAY DIFFRACTION	99.88
5.5-6.29	0.2629	138	0.2079	6284	X-RAY DIFFRACTION	99.83
6.29-7.92	0.2514	142	0.1844	6312	X-RAY DIFFRACTION	99.72
7.92-49.07	0.1687	142	0.146	6238	X-RAY DIFFRACTION	98.84

Refinement TLS params.

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

ID	L11 (°2)	L12 (°2)	L13 (°2)	L22 (°2)	L23 (°2)	L33 (°2)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å2)	T12 (Å2)	T13 (Å2)	T22 (Å2)	T23 (Å2)	T33 (Å2)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	2.85109582065	-0.0574424374427	1.58968986801	5.19865626678	-1.544693916	6.71244896533	0.171677469922	-0.466917157554	0.231746779217	0.470797784445	-0.222915503375	0.766396369285	-0.170364548706	-0.852257773108	-0.0836556545817	0.604946837483	0.0243652189855	-0.035636327577	0.799031408873	-0.26056840967	0.77991145166	-70.0868667239	30.3179230456	30.5507291991
2	1.06026849884	1.16534094258	0.0687439134329	4.65798529691	4.53001291362	5.68475887529	0.133234987789	-0.328236921654	0.410973859723	0.217369134985	-0.103353352279	-0.513948916935	0.072921842354	-0.20544135941	-0.0250641381483	0.786678506676	0.082880612553	-0.107767286735	0.52162927522	-0.0173215212236	0.589618578045	-60.3658628624	35.5440435052	19.8538841825
3	9.01329178903	-6.90729644399	-1.19642978578	4.66116874898	2.16189505252	6.45346708263	-0.131483600848	-0.318149935785	-1.08234627425	-0.48607721308	0.120988682849	1.27515202495	0.210970659855	-0.118096958798	0.0347886694656	0.742633007468	0.0865607337517	-0.180565394054	0.4940388241	-0.106270587694	0.742918429873	-60.6227796325	24.579374268	7.11590018911
4	7.22555344553	-3.60924053664	-2.34277411345	7.6493829215	2.6980129002	4.53082481795	-0.132884696927	-0.102767995034	0.508831406987	-0.56463898999	0.116374679126	0.223223238148	-0.467376623996	0.116376903042	-0.0499770783164	0.883638032762	0.127364225469	-0.154105057914	0.531566678463	-0.0938391095982	0.85320647721	-61.6297024205	44.0237986172	15.1307985473
5	1.92885880147	-0.27814959449	0.478429743732	7.49963433989	-0.372202371885	3.13072435468	0.0333837050302	-0.477895940014	0.0703410245252	0.289516876234	-0.203407175697	0.811462748986	0.133937427534	-0.416680031188	0.173866485796	0.782923776318	0.110604343633	0.0319153465786	0.840818004599	-0.26013525054	0.710408447816	-59.6395417645	39.4403139232	46.2277219645
6	1.90980143776	0.0311766923606	1.61689025202	0.707687765374	-0.714032126207	4.2082856208	-0.173882939639	-0.589928241064	0.347084740412	0.124795441887	-0.130497251979	0.217189295239	-0.686864039287	-0.226548454185	0.209398158769	0.770010039787	0.0885219875819	-0.0145176826329	0.581146668004	-0.193082456119	0.771492103611	-48.3711370205	47.5396554201	42.0505821085
7	1.9464997457	-1.90209879062	-2.6105725882	5.18957910503	6.98614704873	9.94186649797	0.0522312991792	0.156782975139	0.137695047738	-1.31062254443	-0.748171748117	0.505723742517	-1.05757480705	-0.833767751719	0.441124323234	0.980978727247	0.17066819345	-0.104988418265	0.596980191473	-0.0362574939676	0.783729854319	-46.4232679308	48.2891005447	23.8722867017
8	6.11995457357	-1.60139819277	-3.84639134733	4.2602550102	-0.145597814125	7.44231662752	0.460134158756	-0.880116044947	0.717617401931	0.355251251991	-0.238804041502	0.618682538645	-0.977331241714	0.572072255819	-0.177494721843	0.996491785525	-0.137208993858	-0.108720152143	0.624704331011	-0.312733617832	0.831936770504	-42.0625356252	55.8129135067	43.120808537
9	6.92375190594	2.64973447801	5.55733944124	2.54466042857	2.25711543676	4.47409944915	-0.0377210499919	-1.68328888742	-0.702876785234	1.48346898844	0.0772799477066	0.169057197707	0.295189701281	-0.101894926703	-0.0267085370742	1.06632168226	0.00517935961416	0.146304212522	1.1897721174	0.110096446651	0.758298259357	-55.5730460252	22.082377591	63.8684734844
10	4.72096194767	-4.26372214551	-2.94127227084	3.45745229567	2.21995224627	2.70243616348	-0.0286128665485	-0.431369129982	-0.951689374166	0.435482559865	-0.547314382201	0.681909502216	0.0934666273107	-0.244306642417	-0.0655604373704	0.739868179444	0.0637435730781	0.132220955118	1.14751722578	-0.198709060315	0.712293000553	-46.9421845867	29.7826338952	62.6005329182
11	3.54563773762	-3.28956499805	-0.621723758692	3.89333269385	2.09903738993	9.71310094504	1.00962752211	1.20936436499	1.08669786066	-0.28335671651	-0.667323323225	0.619398676863	-0.832397982237	-1.12484595574	-0.224889529586	0.875647615058	0.0436802421411	0.145870649161	0.875798375382	-0.155451668943	0.748332032556	-52.3606507002	36.2301599281	59.0486643123
12	4.23355370053	0.213284415425	1.08347702004	5.67140277788	-1.32459268546	4.15525913259	-0.111598178797	-0.462344769267	0.449807351642	0.663502460607	0.156431934113	0.227907118935	-0.712526418917	0.00309157387348	0.161993519586	0.809293790251	-0.0543301639356	0.0596993000281	0.858092296489	-0.207747945258	0.518856200254	-44.9020802783	37.8904169151	63.1239485175
13	4.5264466668	-0.425534837781	0.671502592899	5.1109733001	-2.1569458066	2.04439252249	-0.2721641452	-1.27466502677	0.444583986825	1.22081300198	0.0158794995247	-0.150206321903	-0.584835948497	0.440382567791	0.264089954706	0.946474026505	-0.0906935435804	0.00334174263809	0.965604604769	-0.133467762915	0.420796482793	-38.5208254097	34.1546202114	68.858721298
14	4.36876133921	0.960104130519	-3.6994740477	4.64540488954	-3.95428547884	4.96030234176	0.0482929396493	-0.755339745497	0.290927622249	0.0593436061012	-0.14899988927	-0.378474267844	-0.787112611946	0.342655245289	0.0476685306019	0.827244431459	-0.0756522236811	-0.12429141226	0.719907839198	-0.0870260667933	0.733426282146	-28.8159336773	43.8276331914	49.7685707128
15	4.8284418609	-0.58589315112	4.03894733493	3.05465215746	2.48494763846	9.34796715994	0.501526495652	0.110713657364	0.696592163721	2.37955500347	-0.603241308967	-1.91917034069	-0.492712351815	1.06639213951	0.303504667186	1.1229743636	-0.312844100781	-0.216756118805	1.32364408313	0.0170179835708	0.810403134143	-24.5980955955	45.3232406769	66.0534286248
16	3.3242019454	-0.562993623762	-3.4702302101	5.01361832045	-2.30500798433	5.89502916101	-0.408293946238	-0.630348474495	0.299687596557	0.913845196612	-0.0543016516308	0.0356665663112	-0.0269807076372	0.754645980622	0.303448015199	0.959160913435	-0.132936342094	-0.0701636160518	1.45915264181	-0.162672478487	0.622501766693	-29.4833513601	33.3803219619	71.7485410776
17	5.03334838593	-4.07424110379	6.81165024527	6.78229110971	-4.81653937004	9.06742275455	0.679491403265	-1.16258873773	1.2855641901	1.315713024	0.298261892008	0.650199849751	-1.04129793738	-0.569724995502	-1.04836610448	0.931324360171	0.00477586842736	0.360828970066	0.86256383089	0.0828267188763	1.20419756315	-58.0140928644	9.26184509766	63.7478296007
18	6.47851684872	0.795883615908	0.299991778438	9.18482826434	2.0534403818	8.38983816042	0.0873832249761	-0.950581326956	0.334034567375	0.525480597709	0.150455876794	1.15027814102	-0.127659937643	-1.69275803883	-0.131813691172	0.86259430271	0.0623494741385	0.153084533818	1.5767347529	0.118334313314	0.611334989343	-47.8694696664	15.1433058011	68.5498570632
19	2.28351532375	-0.134661370927	3.21700583618	9.18045518868	0.860149868698	7.06575754113	0.0588233082577	-1.04611844152	-0.107441031327	0.237192727631	-0.376967232785	0.347546037536	-0.924747900326	0.784227379355	0.319043773166	0.911763798129	-0.100652238639	0.184773015281	1.44123947801	0.0709389741975	0.601616562463	-42.2235519982	13.9472320892	73.0017293432
20	2.67044760949	1.67395928428	0.339801651423	6.13916820282	-0.618861241275	1.70669565426	-0.291629628658	-0.819365965909	-0.418584913034	0.730036397499	0.0769270721128	0.0366111897714	0.470056887453	0.248901861472	0.18847535492	0.816010690422	-0.0556900201353	0.0116112277973	1.06898096619	0.146932956747	0.550476660567	-35.8775026842	7.51270592245	71.2290833625
21	7.00313775541	4.89720415872	-5.39635046152	5.24736657227	-5.33036639487	5.35920884429	0.577507489602	-0.508663995478	0.867675290099	0.921147773392	0.123534813238	0.296754874653	-0.736310237085	-0.50827876357	-0.432647705829	0.951638052301	-0.0477504706458	-0.0486400578609	1.02870937186	0.0737569031824	0.714423497174	-22.3550334277	19.3874723773	68.9268948516
22	6.53359585136	1.15095539094	-2.06240748684	3.19258289942	0.655106125742	2.39893698401	-0.228193505031	-1.37419065912	-0.92899368071	1.54603825008	0.0220117694503	-0.585956253907	0.0423936209702	0.763364359236	0.155927219029	1.35870445684	0.22058404695	-0.127305503057	1.38100055673	0.3537491601	0.786383381157	-25.4669846518	2.50769175419	75.2761455172
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44	6.60238452603	-2.70291795179	-1.23250697046	4.92352455914	2.26595274979	6.85985622065	0.0197500497736	0.334455012819	0.50555722425	-0.44160968868	-0.257203598061	0.421939852186	-0.511790378772	-0.795233250232	0.233745180427	0.700963084493	0.103811883872	-0.111715636413	0.606283543747	-0.0763134719507	0.741192562356	-71.944037639	10.826952208	7.70497445307
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59	5.70751775022	3.55761855178	0.0417906366161	2.8790167384	2.04733655312	7.86317537873	0.349061335669	-0.451744226184	1.499492675	-0.709162880438	-0.149455351047	0.347316705898	-0.524150944795	-0.911098217573	0.164919013991	0.68530015699	0.0781757799349	-0.138868026557	1.10921689777	0.121132096737	0.769636168821	0.382271096318	5.33014441339	37.7065661937
60	6.7848237253	0.90787144723	0.0121521835763	3.95979898042	3.16062129609	8.58474242712	-0.676904936923	0.903094504168	-1.03385594175	0.148921552881	0.364663038127	-0.283060881126	0.974377977487	-0.457017964697	-0.107709795944	0.737640575281	0.0909793816381	-0.0293320021499	0.860355801573	0.161009695853	0.645623535331	2.43185199262	-3.19651875325	33.8579081119
61	5.62645861671	0.904987459791	-0.544145691743	2.97082247384	0.898734737123	2.2395876956	0.11694631878	0.364447602321	0.308002009705	-0.29265345834	0.0677867657265	-0.893143752601	0.433293820224	0.480724314303	-0.0371769417231	0.599963036178	0.200649102265	-0.11269950534	1.03130135558	0.138522254463	0.714876075183	6.28906524676	3.0053101608	40.011657583
62	4.41719427292	1.34604416335	0.707584154162	4.48223046668	0.734421206339	3.02241846168	-0.484904374044	0.3622509171	-0.175594347425	0.688852569232	0.521821607156	-0.680161904774	0.579812374121	0.287321479127	-0.00100014672764	0.694122647975	0.134923869181	-0.0847675544636	1.01669409588	0.114354958038	0.752626977612	4.39605235043	-1.58522727717	43.8055030568
63	7.09634596432	1.16022555778	-0.916861099261	3.44708255503	3.0749685781	3.42123582728	-0.585208058231	0.0567415118114	0.971990909984	0.658141761759	-0.0197945913987	0.150573734434	0.84010944783	0.627013773922	0.131766084406	0.858144691662	-2.19232995058E-5	-0.0611619134327	0.927411848877	0.215031295337	0.827954420505	-1.02153209591	5.27875294688	48.7641789978
64	2.29584152536	2.44308179493	-2.4108056069	6.17229920744	-1.38756514237	2.85984694607	-0.298019196003	-0.303138772222	0.763028617187	0.108557110076	0.204803715921	-0.00365985876489	0.0540707961976	0.408466425064	0.0821939406298	0.757708403522	0.104616727947	-0.1785543168	0.871939971002	0.205850497117	0.601585270574	-3.00182739301	5.06046730467	51.1265865035
65	7.77576748894	3.23352477757	1.74485286381	4.79946228861	-0.230744339982	1.54852370642	0.204264773464	0.0403675330494	-0.677774064219	0.634305353807	0.0343782736881	-0.307374013553	0.541458237847	0.393699011529	-0.2091483622	0.949327787865	0.100655283198	-0.139238820321	0.941329860122	0.283420971381	0.873757144586	-10.7132909148	-8.24197355619	55.4280178483
66	9.94146731151	-5.49390146673	-6.57457350103	4.24843005575	4.51355668419	5.19339265998	-0.137473121872	-0.364135978298	0.285552367888	0.625960214399	0.435184871991	0.0473140755573	0.692118154617	0.44486931724	-0.20580990369	0.990694588927	0.110175674951	-0.242781214573	1.52098356276	0.283373551018	0.855241434893	-3.00774046029	1.75536756559	62.7391570846
67	4.11054383907	2.3719906775	-6.05775720254	5.76680638052	-2.95759789939	8.47073703862	0.207767593369	-1.03377255378	1.49108284673	0.277412211631	0.421391484223	0.239966409014	0.141209832775	0.390979097132	-0.568873106508	0.751335364971	-0.0385871713561	-0.27142096539	1.21702950766	-0.0820489289488	1.1511617411	6.83045415423	12.2181662797	55.1308026638
68	7.60034848127	-5.8501168166	-4.99706511671	5.10247898537	5.42634209084	8.79144034806	1.95992429341	1.18696497013	0.740884643443	-1.93697150751	-0.0339709648119	-0.95801008118	0.422613478188	-0.745450609014	-1.66929493676	1.01740789901	-0.0118313613345	0.0116942956073	0.828176800029	0.22462931881	1.12359873726	1.90543321159	21.2987980005	18.4340087677
69	2.69027885019	-1.70132134721	-0.485594508528	6.93386682397	0.939153838615	4.55557423893	0.388281698815	0.441449880806	0.564726351814	-0.580518328151	-0.00638998874461	-0.80978169261	0.305378563502	0.446250693891	-0.435622033548	0.624954178434	-0.0965015618166	-0.0191121114543	0.89812668034	-0.00477192899103	1.02279730206	4.19166955645	22.7766262207	32.6995010061
70	5.19078473244	-2.27713204602	3.7475013997	8.44084915331	-1.86550808729	4.73684093895	-0.237586369016	-0.336946894411	-0.332438710788	0.351817049036	0.343458055913	-0.640233276246	-0.0743782807223	0.272086939384	-0.0236234487936	0.583863303247	-0.184343440535	-0.00470276970143	0.952802274231	0.0170304397505	0.990172325702	3.32140727549	27.4597034186	39.5757672638
71	4.44930841351	2.14436661532	-3.39677558723	4.80726094132	-3.26849754736	6.13456381746	0.7680213573	-1.32181932149	0.0641394334217	0.473533069975	-0.11706246064	-0.451338036673	-0.522207042876	0.826758552757	-0.656328632932	0.670068705443	-0.0812860465184	-0.114533289499	0.852893400748	-0.0494810632499	0.715133681356	1.49287071487	37.6840816956	37.0345368837
72	9.110608236	7.88343971951	-7.61924717057	6.51892168328	-6.67545145532	6.44918431959	0.232048561405	-0.820888957035	-0.80327593681	0.843397549871	-0.625186497842	-1.16670778074	-0.216875538035	0.622365905124	0.400039715022	0.785379470172	-0.0622845307749	-0.198323064241	1.19177730364	0.0331178280888	0.839676779016	-7.89242567568	23.3388363068	55.4522780953
73	6.36102664613	2.46570275771	-3.4901179054	4.86812471788	-4.47263811826	4.41528126112	0.238057130514	-0.467054177408	0.605942346406	0.699876908505	0.152311357174	-0.40248338019	-1.12746557782	0.0114713290066	-0.290320246251	0.803339863163	-0.188643392961	-0.198484526919	0.917698575343	-0.0731916402462	1.06867144762	-1.24283956403	41.0467413677	44.7232486253
74	4.91281239804	3.55800405015	5.72500619873	9.68838051488	6.6634044495	8.64170677957	1.38540922987	-0.736657971768	-0.394501585594	0.403635147579	-0.785381039323	-1.25399683566	2.67409075152	1.00925103768	-0.353624095092	1.11201581947	0.0608236051668	0.11341327551	0.570653479683	0.257786315402	1.04261622481	-5.67461167925	23.2495996911	7.62165832968
75	5.15029284616	1.73643358166	-0.0826893693243	7.49110461703	0.437162258421	4.06659044529	0.0338079061258	-0.305022923593	-0.383138458371	-0.187636068905	-0.0285861390308	-0.811737614894	0.0619568351259	0.321687347055	-0.225113237119	0.754162365748	-0.113959858558	0.168193004812	0.492469796331	0.0635685246353	1.12616911595	-4.39407190468	31.2192274062	17.6702447751
76	2.26415006473	0.863700694734	-0.0231344613245	8.56934373383	-1.19550243854	5.48487160171	-0.0996435220639	0.18056013889	-0.0360401803464	-0.228296600104	0.0172722468543	-1.09113570317	-0.170775689001	0.411131873453	0.0551063028931	0.823025751061	-0.0695806827464	0.128041159374	0.475435610301	0.0616941289605	1.10629697279	-5.08008967846	38.9450949072	16.939428322
77	6.17805831073	-3.59957224818	-2.42739447685	4.48144978302	3.87277896706	6.03398322001	0.421912036898	-1.12405032023	-0.0378356680366	-0.371502569714	-0.353131236617	-0.0818252144448	-0.114569401323	-0.22665759016	-0.392492665791	0.968054546921	-0.161569954964	0.0615837698956	0.463764289528	0.0687278083741	0.834408472386	-15.6887295567	40.7933992891	16.7271648485
78	2.59107367121	-0.535613390737	1.48224509424	1.9453913705	2.12171103459	4.64582922689	-0.449398862014	0.167226755368	-0.0431087651351	-0.42533083094	-0.115157024461	-0.478220622341	-0.353982270889	-0.430979252793	0.513881580486	0.770295370144	-0.0726013839204	-0.0263349794751	0.269218163895	0.0849373619428	0.967274245445	-17.3773696327	42.7063718892	19.7063281127
79	7.9580082559	6.21420069246	-6.44299112453	4.93437676138	-4.93498920221	5.61359656823	0.619834175041	-1.41134933272	-0.141192425888	0.937225658447	-1.12493725201	-0.815780299013	-1.56847237802	1.59832070147	0.260523201429	0.951911980802	-0.136854659443	-0.0619544576584	0.734519024027	0.0107243724699	0.864144473782	-15.5532442024	46.444628488	34.4959720801
80	4.01789497379	2.74106511205	-2.38195525206	6.23596744592	1.05868509491	5.41339605919	0.173578901698	0.270010962988	0.505039473694	-0.912729634506	-0.157753141275	-0.556144147402	-1.04332200667	-0.150337481439	-0.0655226760382	1.0378007173	0.0762457982081	0.0699795929278	0.438571044066	0.111565609249	1.00658275183	-19.04621921	50.8672536498	14.5701969179
81	4.0420250605	-0.611660208888	0.733303941503	4.11910891779	-0.886719132301	4.009572467	0.069946487725	0.237965586377	0.23189378641	-0.457962349056	-0.0661788450548	-0.706267975807	-0.136404830506	0.273111748196	0.00758477948801	0.964639970163	0.0530266287966	0.199017953336	0.416587617655	0.0896249672444	0.849662665375	-18.3561076272	25.0406900271	-2.16951724971
82	1.53376764585	-1.54039465264	-1.26248427748	2.34817682664	2.56056818264	7.99361583519	0.139185534643	-0.00130696541272	0.288906227606	-0.435733309962	-0.209135058174	-0.146443901576	-0.986455732544	0.110656121645	0.0866430756099	0.928601592231	0.0860093602901	0.049128937836	0.464045319859	0.112472364506	0.784257554903	-34.3400755923	37.7082371776	7.36320427305
83	2.64862139625	0.509042698059	-1.63078438788	4.53090128546	0.527803882652	4.21394797532	0.128474066302	0.649323142591	0.470783101271	-0.755659034674	-0.211568483889	0.145178251289	-0.476005033358	-0.469931929306	0.113079708852	1.00296026147	0.158839222445	-0.0574200993794	0.559360947704	0.102551361248	0.671125759741	-36.5372293413	30.4706616584	-8.92488985793

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 147 )	A	A	59 - 147	1 - 79
2	2	chain 'A' and (resid 148 through 187 )	A	A	148 - 187	80 - 119
3	3	chain 'A' and (resid 188 through 212 )	A	A	188 - 212	120 - 144
4	4	chain 'A' and (resid 213 through 248 )	A	A	213 - 248	145 - 180
5	5	chain 'B' and (resid 59 through 138 )	B	B	59 - 138	1 - 75
6	6	chain 'B' and (resid 139 through 187 )	B	B	139 - 187	76 - 124
7	7	chain 'B' and (resid 188 through 212 )	B	B	188 - 212	125 - 149
8	8	chain 'B' and (resid 213 through 248 )	B	B	213 - 248	150 - 185
9	9	chain 'C' and (resid 58 through 81 )	C	C	58 - 81	1 - 13
10	10	chain 'C' and (resid 82 through 92 )	C	C	82 - 92	14 - 24
11	11	chain 'C' and (resid 93 through 109 )	C	C	93 - 109	25 - 41
12	12	chain 'C' and (resid 110 through 138 )	C	C	110 - 138	42 - 70
13	13	chain 'C' and (resid 139 through 177 )	C	C	139 - 177	71 - 109
14	14	chain 'C' and (resid 178 through 212 )	C	C	178 - 212	110 - 144
15	15	chain 'C' and (resid 213 through 223 )	C	C	213 - 223	145 - 155
16	16	chain 'C' and (resid 224 through 248 )	C	C	224 - 248	156 - 180
17	17	chain 'D' and (resid 58 through 81 )	D	D	58 - 81	1 - 13
18	18	chain 'D' and (resid 82 through 109 )	D	D	82 - 109	14 - 41
19	19	chain 'D' and (resid 110 through 138 )	D	D	110 - 138	42 - 70
20	20	chain 'D' and (resid 139 through 187 )	D	D	139 - 187	71 - 119
21	21	chain 'D' and (resid 188 through 212 )	D	D	188 - 212	120 - 144
22	22	chain 'D' and (resid 213 through 238 )	D	D	213 - 238	145 - 170
23	23	chain 'D' and (resid 239 through 248 )	D	D	239 - 248	171 - 180
24	24	chain 'E' and (resid 58 through 81 )	E	E	58 - 81	1 - 13
25	25	chain 'E' and (resid 82 through 109 )	E	E	82 - 109	14 - 41
26	26	chain 'E' and (resid 110 through 125 )	E	E	110 - 125	42 - 57
27	27	chain 'E' and (resid 126 through 160 )	E	E	126 - 160	58 - 92
28	28	chain 'E' and (resid 161 through 177 )	E	E	161 - 177	93 - 109
29	29	chain 'E' and (resid 178 through 213 )	E	E	178 - 213	110 - 145
30	30	chain 'E' and (resid 214 through 224 )	E	E	214 - 224	146 - 156
31	31	chain 'E' and (resid 225 through 248 )	E	E	225 - 248	157 - 180
32	32	chain 'F' and (resid 58 through 81 )	F	F	58 - 81	1 - 14
33	33	chain 'F' and (resid 82 through 109 )	F	F	82 - 109	15 - 42
34	34	chain 'F' and (resid 110 through 136 )	F	F	110 - 136	43 - 69
35	35	chain 'F' and (resid 137 through 166 )	F	F	137 - 166	70 - 99
36	36	chain 'F' and (resid 167 through 187 )	F	F	167 - 187	100 - 120
37	37	chain 'F' and (resid 188 through 227 )	F	F	188 - 227	121 - 160
38	38	chain 'F' and (resid 228 through 248 )	F	F	228 - 248	161 - 181
39	39	chain 'G' and (resid 58 through 92 )	G	G	58 - 92	1 - 25
40	40	chain 'G' and (resid 93 through 109 )	G	G	93 - 109	26 - 42
41	41	chain 'G' and (resid 110 through 138 )	G	G	110 - 138	43 - 71
42	42	chain 'G' and (resid 139 through 187 )	G	G	139 - 187	72 - 120
43	43	chain 'G' and (resid 188 through 213 )	G	G	188 - 213	121 - 146
44	44	chain 'G' and (resid 214 through 249 )	G	G	214 - 249	147 - 182
45	45	chain 'H' and (resid 58 through 160 )	H	H	58 - 160	1 - 95
46	46	chain 'H' and (resid 161 through 187 )	H	H	161 - 187	96 - 122
47	47	chain 'H' and (resid 188 through 212 )	H	H	188 - 212	123 - 147
48	48	chain 'H' and (resid 213 through 248 )	H	H	213 - 248	148 - 183
49	49	chain 'I' and (resid 58 through 81 )	I	I	58 - 81	1 - 16
50	50	chain 'I' and (resid 82 through 138 )	I	I	82 - 138	17 - 73
51	51	chain 'I' and (resid 139 through 187 )	I	I	139 - 187	74 - 122
52	52	chain 'I' and (resid 188 through 213 )	I	I	188 - 213	123 - 148
53	53	chain 'I' and (resid 214 through 249 )	I	I	214 - 249	149 - 184
54	54	chain 'J' and (resid 58 through 81 )	J	J	58 - 81	1 - 15
55	55	chain 'J' and (resid 82 through 160 )	J	J	82 - 160	16 - 94
56	56	chain 'J' and (resid 161 through 187 )	J	J	161 - 187	95 - 121
57	57	chain 'J' and (resid 188 through 248 )	J	J	188 - 248	122 - 182
58	58	chain 'K' and (resid 59 through 82 )	K	K	59 - 82	1 - 12
59	59	chain 'K' and (resid 83 through 92 )	K	K	83 - 92	13 - 22
60	60	chain 'K' and (resid 93 through 109 )	K	K	93 - 109	23 - 39
61	61	chain 'K' and (resid 110 through 125 )	K	K	110 - 125	40 - 55
62	62	chain 'K' and (resid 126 through 149 )	K	K	126 - 149	56 - 79
63	63	chain 'K' and (resid 150 through 160 )	K	K	150 - 160	80 - 90
64	64	chain 'K' and (resid 161 through 187 )	K	K	161 - 187	91 - 117
65	65	chain 'K' and (resid 188 through 212 )	K	K	188 - 212	118 - 142
66	66	chain 'K' and (resid 213 through 227 )	K	K	213 - 227	143 - 157
67	67	chain 'K' and (resid 228 through 248 )	K	K	228 - 248	158 - 178
68	68	chain 'L' and (resid 58 through 81 )	L	L	58 - 81	1 - 16
69	69	chain 'L' and (resid 82 through 125 )	L	L	82 - 125	17 - 60
70	70	chain 'L' and (resid 126 through 160 )	L	L	126 - 160	61 - 95
71	71	chain 'L' and (resid 161 through 177 )	L	L	161 - 177	96 - 112
72	72	chain 'L' and (resid 178 through 212 )	L	L	178 - 212	113 - 147
73	73	chain 'L' and (resid 213 through 248 )	L	L	213 - 248	148 - 183
74	74	chain 'M' and (resid 59 through 81 )	M	M	59 - 81	1 - 11
75	75	chain 'M' and (resid 82 through 109 )	M	M	82 - 109	12 - 39
76	76	chain 'M' and (resid 110 through 147 )	M	M	110 - 147	40 - 77
77	77	chain 'M' and (resid 148 through 160 )	M	M	148 - 160	78 - 90
78	78	chain 'M' and (resid 161 through 187 )	M	M	161 - 187	91 - 117
79	79	chain 'M' and (resid 188 through 213 )	M	M	188 - 213	118 - 143
80	80	chain 'M' and (resid 214 through 248 )	M	M	214 - 248	144 - 178
81	81	chain 'N' and (resid 59 through 170 )	N	N	59 - 170	1 - 104
82	82	chain 'N' and (resid 171 through 212 )	N	N	171 - 212	105 - 146
83	83	chain 'N' and (resid 213 through 248 )	N	N	213 - 248	147 - 182