PDB-7u5y: Crystal structure of ribulose-phosphate 3-epimerase from Pseudomo...

ID or keywords:

Entry

Database: PDB / ID: 7u5y

Title

Crystal structure of ribulose-phosphate 3-epimerase from Pseudomonas aeruginosa

Components

Ribulose-phosphate 3-epimerase

Phosphopentose epimerase

Keywords

ISOMERASE / SSGCID /

Ribulose-phosphate 3-epimerase /

Pseudomonas aeruginosa /

Structural Genomics / Seattle Structural Genomics Center for Infectious Disease

Function / homology

Function and homology information

: /

ribulose-phosphate 3-epimerase / D-ribulose-phosphate 3-epimerase activity / pentose catabolic process / pentose-phosphate shunt, non-oxidative branch /

metal ion binding /

cytosol
Similarity search - Function

Biological species

Pseudomonas aeruginosa (bacteria)

Method

X-RAY DIFFRACTION /

SYNCHROTRON /

MOLECULAR REPLACEMENT / Resolution: 2.55 Å

Authors

Seattle Structural Genomics Center for Infectious Disease (SSGCID)

Funding support

United States, 1items

Citation

Journal: To be Published
Title: Crystal structure of ribulose-phosphate 3-epimerase from Pseudomonas aeruginosa
Authors: Abendroth, J. / Davies, D.R. / Lorimer, D.D. / Horanyi, P.S. / Edwards, T.E.

History

Deposition	Mar 2, 2022	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Mar 9, 2022	Provider: repository / Type: Initial release
Revision 1.1	Oct 18, 2023	Group: Data collection / Refinement description Category: chem_comp_atom / chem_comp_bond / pdbx_initial_refinement_model

Structure viewer	Molecule: MolmilJmol/JSmol

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Download

PDBx/mmCIF format	7u5y.cif.gz	608.8 KB	Display	PDBx/mmCIF format
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Others	Other downloads

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Validation report

Arichive directory	https://data.pdbj.org/pub/pdb/validation_reports/u5/7u5y ftp://data.pdbj.org/pub/pdb/validation_reports/u5/7u5y	HTTPS FTP

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Related structure data

Related structure data	5umfS S: Starting model for refinement
Similar structure data	3inp-2 3l0d-2 1rm4-2 1tqj-d 7c5k-d 7c5g-d 6iqv-d 3ney-d Search similar-shape structures by Omokage search (details) Similarity search - Function & homologyF&H Search Similarity search - FunctionF&H Search Similarity search - HomologyF&H Search

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Links

PDB pages	PDBj / wwPDB / NCBI
Related items in Molecule of the Month	#228 - Dec 2018 Directed Evolution of Enzymes similarity (1)

Deposited unit

A: Ribulose-phosphate 3-epimerase

B: Ribulose-phosphate 3-epimerase

C: Ribulose-phosphate 3-epimerase

D: Ribulose-phosphate 3-epimerase

E: Ribulose-phosphate 3-epimerase

F: Ribulose-phosphate 3-epimerase

hetero molecules

151 kDa, 6 polymers
Search similar-shape structures of this assembly by Omokage search (details)

1

Idetical with deposited unit
defined by author
Evidence: gel filtration

Unit cell

Length a, b, c (Å)	99.010, 110.130, 126.760
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

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
d_1	ens_1	(chain "A" and (resid 1 through 20 or (resid 21...
d_2	ens_1	(chain "B" and (resid 1 through 163 or (resid 164...
d_3	ens_1	(chain "C" and (resid 1 through 20 or (resid 21...
d_4	ens_1	(chain "D" and (resid 1 through 20 or (resid 21...
d_5	ens_1	(chain "E" and (resid 1 through 20 or (resid 21...
d_6	ens_1	(chain "F" and (resid 1 through 20 or (resid 21...

NCS domain segments:

Dom-ID	Component-ID	Ens-ID	Beg label comp-ID	End label comp-ID	Label asym-ID	Label seq-ID
d_1	1	ens_1	MET	ALA	A	6 - 225
d_2	1	ens_1	MET	ALA	C	2 - 221
d_3	1	ens_1	MET	ALA	E	1 - 220
d_4	1	ens_1	MET	ALA	G	3 - 222
d_5	1	ens_1	MET	ALA	I	3 - 222
d_6	1	ens_1	MET	ALA	K	2 - 221

NCS oper:

ID	Code	Matrix	Vector
1	given	(-0.75863138371, 0.595534228445, 0.264229836319), (0.596812130119, 0.472539847658, 0.64847619364), (0.261330643043, 0.649649963539, -0.713905609924)	-76.3906272818, -4.14445005865, 79.4386734698
2	given	(-0.734817305243, -0.645191553056, 0.20921612696), (-0.634235741918, 0.54428731867, -0.549086822286), (0.240392494868, -0.536170844601, -0.809155284115)	-80.122772381, -6.56288787332, 75.8288240539
3	given	(0.19665678993, 0.669481654198, -0.716324243389), (-0.579426233475, -0.510009779579, -0.635732069896), (-0.790943327259, 0.540078086415, 0.287618347187)	-0.640919272277, -6.78124564165, -0.985942057698
4	given	(0.0386358034379, -0.0299227918266, 0.998805236882), (-0.018938642137, -0.999393931201, -0.0292078433551), (0.999073872407, -0.0177875464511, -0.039179084529)	-76.2412736776, -10.4873671111, 79.2066705791
5	given	(0.228834593225, -0.58810958086, -0.775733104776), (0.658510981187, -0.493364283054, 0.568291273787), (-0.716936549912, -0.640873470435, 0.274377802113)	-3.97374211263, -3.78166519447, -4.07368842642

#1: Protein	Ribulose-phosphate 3-epimerase / Phosphopentose epimerase Mass: 25152.893 Da / Num. of mol.: 6 Source method: isolated from a genetically manipulated source Source: (gene. exp.) Pseudomonas aeruginosa (strain ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1) (bacteria) Strain: ATCC 15692 / DSM 22644 / CIP 104116 / JCM 14847 / LMG 12228 / 1C / PRS 101 / PAO1 Gene: rpe, PA0607 / Plasmid: PsaeA.18161.a.B1 / Production host: Escherichia coli BL21(DE3) (bacteria) / References: UniProt: Q9I5T1, ribulose-phosphate 3-epimerase
#2: Chemical	ChemComp-ZN / ZINC ION Mass: 65.409 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: Zn / Feature type: SUBJECT OF INVESTIGATION
#3: Water	ChemComp-HOH / water / Water Mass: 18.015 Da / Num. of mol.: 136 / Source method: isolated from a natural source / Formula: H₂O
Has ligand of interest	Y

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Experiment

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

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Sample preparation

Crystal	Density Matthews: 2.3 Å³/Da / Density % sol: 46.5 %
Crystal grow	Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 8.5 Details: Rigaku Reagents MCSG1 screen optimized around condition B8 (170 mM ammonium acetate, 25.6% w/v PEG4000, 15% v/v glycerol, 85 mM Tris-HCl/NaOH, pH 8.5) + 15 mg/mL PsaeA.18161.a.B1.PW38947, ...Details: Rigaku Reagents MCSG1 screen optimized around condition B8 (170 mM ammonium acetate, 25.6% w/v PEG4000, 15% v/v glycerol, 85 mM Tris-HCl/NaOH, pH 8.5) + 15 mg/mL PsaeA.18161.a.B1.PW38947, tray 323518 c9, direct cryoprotection, puck: mzv8-9

Crystal

Density Matthews: 2.3 Å³/Da / Density % sol: 46.5 %

Crystal grow

Temperature: 287 K / Method: vapor diffusion, sitting drop / pH: 8.5
Details: Rigaku Reagents MCSG1 screen optimized around condition B8 (170 mM ammonium acetate, 25.6% w/v PEG4000, 15% v/v glycerol, 85 mM Tris-HCl/NaOH, pH 8.5) + 15 mg/mL PsaeA.18161.a.B1.PW38947, ...

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Data collection

Diffraction

Mean temperature: 100 K / Serial crystal experiment: N

Diffraction source

Source:

SYNCHROTRON / Site:

APS

/ Beamline: 21-ID-F / Wavelength: 0.97872 Å

Detector

Type: RAYONIX MX-300 / Detector: CCD / Date: Sep 16, 2021 / Details: Beryllium Lenses

Radiation

Monochromator: Diamond [111] / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray

Radiation wavelength

Wavelength: 0.97872 Å / Relative weight: 1

Reflection

Resolution: 2.55→50 Å / Num. obs: 45708 / % possible obs: 99.7 % / Redundancy: 6.065 % / B_iso Wilson estimate: 62.073 Å² / CC_1/2: 0.999 / R_merge(I) obs: 0.066 / R_rim(I) all: 0.072 / Χ²: 0.928 / Net I/σ(I): 16.77

Reflection shell

Diffraction-ID: 1

Resolution (Å)	Redundancy (%)	R_merge(I) obs	Mean I/σ(I) obs	Num. unique obs	CC_1/2	R_rim(I) all	% possible all
2.55-2.62	6.225	0.585	3.07	3331	0.867	0.639	99.9
2.62-2.69	6.2	0.511	3.53	3259	0.892	0.56	99.8
2.69-2.77	6.221	0.445	4.01	3172	0.927	0.487	99.9
2.77-2.85	6.249	0.327	5.28	3087	0.956	0.358	99.9
2.85-2.94	6.221	0.238	7.05	2978	0.977	0.26	99.8
2.94-3.05	6.224	0.187	8.85	2896	0.984	0.205	99.9
3.05-3.16	6.196	0.152	10.58	2795	0.988	0.166	99.5
3.16-3.29	6.184	0.11	13.87	2701	0.994	0.121	99.9
3.29-3.44	6.121	0.087	17.11	2593	0.997	0.095	99.8
3.44-3.61	6.065	0.074	20.38	2451	0.997	0.081	99.4
3.61-3.8	5.943	0.062	23.51	2361	0.997	0.068	99.6
3.8-4.03	5.924	0.055	26.09	2220	0.998	0.06	99.3
4.03-4.31	5.907	0.049	28.54	2115	0.998	0.054	99.5
4.31-4.66	5.873	0.045	31.87	1966	0.998	0.049	99.7
4.66-5.1	5.84	0.042	33.26	1820	0.998	0.046	99.7
5.1-5.7	5.865	0.041	33.89	1654	0.998	0.045	99.7
5.7-6.58	5.835	0.04	33.68	1477	0.998	0.043	99.8
6.58-8.06	5.741	0.036	35.72	1270	0.999	0.039	99.6
8.06-11.4	5.642	0.032	38.8	992	0.999	0.035	99.3
11.4-50	5.061	0.032	36.99	570	0.998	0.036	96

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Processing

Software

Name	Version	Classification
XDS		data reduction
XSCALE		data scaling
PHENIX	1.20.1	refinement
PDB_EXTRACT	3.27	data extraction
MoRDa		phasing
Coot		model building

Refinement

Method to determine structure:

MOLECULAR REPLACEMENT
Starting model: PDB entry 5UMF as per Morda

5umf

Resolution: 2.55→48.03 Å / SU ML: 0.4053 / Cross valid method: FREE R-VALUE / σ(F): 1.34 / Phase error: 29.7454
Stereochemistry target values: GeoStd + Monomer Library + CDL v1.2

	R_factor	Num. reflection	% reflection	Selection details
R_free	0.2576	1985	4.34 %	0
R_work	0.2031	43710	-	-
obs	0.2054	45695	99.66 %	-

Solvent computation

Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL

Displacement parameters

B_iso mean: 68.75 Å²

Refinement step

Cycle: LAST / Resolution: 2.55→48.03 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	9840	0	6	136	9982

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.0045	10034
X-RAY DIFFRACTION	f_angle_d	0.6984	13675
X-RAY DIFFRACTION	f_chiral_restr	0.0499	1616
X-RAY DIFFRACTION	f_plane_restr	0.0057	1801
X-RAY DIFFRACTION	f_dihedral_angle_d	11.9148	3514

Refine LS restraints NCS

Ens-ID	Dom-ID	Auth asym-ID	Refine-ID	Type	Rms dev position (Å)
ens_1	d_2	A	X-RAY DIFFRACTION	Torsion NCS	0.402066034275
ens_1	d_3	A	X-RAY DIFFRACTION	Torsion NCS	0.345743489456
ens_1	d_4	A	X-RAY DIFFRACTION	Torsion NCS	0.397245127724
ens_1	d_5	A	X-RAY DIFFRACTION	Torsion NCS	0.38102535251
ens_1	d_6	A	X-RAY DIFFRACTION	Torsion NCS	0.373511239647

LS refinement shell

Resolution (Å)	R_factor R_free	Num. reflection R_free	R_factor R_work	Num. reflection R_work	Refine-ID	% reflection obs (%)
2.55-2.61	0.3616	144	0.326	3061	X-RAY DIFFRACTION	99.88
2.61-2.68	0.3984	146	0.3161	3090	X-RAY DIFFRACTION	99.75
2.68-2.76	0.4084	142	0.2985	3091	X-RAY DIFFRACTION	99.85
2.76-2.85	0.3001	160	0.2748	3062	X-RAY DIFFRACTION	99.85
2.85-2.95	0.3124	147	0.2691	3082	X-RAY DIFFRACTION	99.81
2.95-3.07	0.383	140	0.2713	3092	X-RAY DIFFRACTION	99.88
3.07-3.21	0.333	127	0.2839	3111	X-RAY DIFFRACTION	99.57
3.21-3.38	0.3205	158	0.2262	3076	X-RAY DIFFRACTION	99.75
3.38-3.59	0.2628	118	0.2159	3120	X-RAY DIFFRACTION	99.48
3.59-3.87	0.2454	139	0.1963	3120	X-RAY DIFFRACTION	99.48
3.87-4.26	0.1964	127	0.1725	3156	X-RAY DIFFRACTION	99.39
4.26-4.88	0.2021	149	0.1448	3146	X-RAY DIFFRACTION	99.64
4.88-6.14	0.1999	134	0.1649	3197	X-RAY DIFFRACTION	99.85
6.14-48.03	0.2339	154	0.1753	3306	X-RAY DIFFRACTION	99.17

Refinement TLS params.

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

ID	L11 (°²)	L12 (°²)	L13 (°²)	L22 (°²)	L23 (°²)	L33 (°²)	S11 (Å °)	S12 (Å °)	S13 (Å °)	S21 (Å °)	S22 (Å °)	S23 (Å °)	S31 (Å °)	S32 (Å °)	S33 (Å °)	T11 (Å²)	T12 (Å²)	T13 (Å²)	T22 (Å²)	T23 (Å²)	T33 (Å²)	Origin x (Å)	Origin y (Å)	Origin z (Å)
1	8.37710294643	-1.40087304392	-2.20584501472	1.50614138599	0.374765714339	0.56424246473	0.0427147054032	0.171310872551	0.289387655345	-0.281909196631	0.0119961770325	-0.0373282312813	0.235312426656	0.119195658322	-0.0106848234144	0.821394392882	0.0747152045788	-0.102869098097	0.571499557292	0.0105312588705	0.328334823005	-45.4408631853	-4.3164417151	3.2628571628
2	2.05580511444	0.391519732249	-0.0678528650922	3.15686074945	-0.715536429093	3.77362320299	0.162375810009	0.262311054716	0.10582247728	-0.18775246053	0.0820708805588	0.312111364656	0.616778375458	-0.276127018845	-0.190625185795	0.485568185598	0.0614328838285	-0.107964388871	0.386198913422	-0.000580513309976	0.464805537663	-52.259658409	-4.01695826088	14.0518095062
3	2.63747812315	-0.0272538528541	0.0387092432874	2.06068306752	-0.920640977109	2.70143117811	0.101782140985	0.0966302907359	-0.394709306221	-0.32296773795	0.0617978165815	0.193273594554	0.523856701879	0.128428155429	-0.158081663084	0.650640932036	0.0321672058178	-0.143545727865	0.371901637641	-0.0553464547965	0.439312268573	-42.4209599547	-12.4964953031	17.2045078222
4	4.84803517225	1.87204775495	-0.48189615664	0.856112050031	-1.32166868182	8.33325289482	0.463988285784	-0.0811017908623	0.126484494181	-0.734431935763	-0.335326859405	0.301907020693	-0.310290242774	-0.448168569917	-0.0580617771003	0.549125145398	-0.0304164170896	-0.0351958551737	0.410469983093	-0.0765362799735	0.40076368226	-36.9093581836	-3.02207991794	13.0750319425
5	2.64689585129	0.775636254075	-0.23662042351	1.75166592539	-0.00604338232714	2.80702886694	0.0437848962754	0.0946717292837	0.352634109033	-0.31792819364	-0.0534413360327	0.117692245729	0.0730661639389	0.304869183546	0.00971674752295	0.71868184576	0.0312014936428	-0.0303127601375	0.525269807803	-0.00412525681776	0.437616962046	-38.0160572915	-0.429804396541	3.91561162347
6	2.68782903996	-0.00219561238033	1.17227251829	2.94394184637	-0.698836129882	3.67652576836	0.250116575032	1.55231138766	0.342425372189	-0.867131922874	-0.0420705198404	0.0807370860335	-0.0192973796148	-0.515432071008	-0.221647433938	0.947051270498	0.124294843336	-0.111222628347	0.6860307029	0.0534966102153	0.575829048098	-45.7986028028	2.37086112862	-5.81967203601
7	5.74979401951	-2.67850201406	-1.67559017401	2.51226174186	-0.223321596526	3.39588495679	-0.166177208583	-0.391290769388	-0.833228819391	0.466047043874	0.0706591308687	0.464474749616	0.145005409418	0.0717028983528	0.0753027282461	0.845606291017	-0.140447652252	-0.142922183473	0.499705781329	0.117533396221	0.745377562659	-38.8427656424	-31.6386737711	59.6794819072
8	3.13731978439	-0.0240085477745	0.47044883157	1.53360575198	-0.389032815126	2.66678758533	0.236564177308	-0.229064082673	-0.66580577732	-0.0302631414043	0.00488559311918	0.277077832109	0.666745597706	-0.203871547928	-0.235718338286	0.616787510109	-0.0838132681934	-0.174361695289	0.41196615101	0.0470387432061	0.636247486318	-41.9568830766	-26.9300505492	48.331915691
9	0.789006416578	-1.49426728141	0.16003099152	2.72533345758	-0.935001737105	3.35365279465	0.165700095107	-0.239617322966	-0.473560887074	-0.0276767536022	0.211885734361	0.861276692993	-0.232461913371	-0.807090651554	-0.386742628912	0.515369029328	-0.103939906455	0.0282383613619	0.678603822207	0.177732605704	0.829381648415	-54.228031865	-18.8229005571	54.0546644236
10	3.56925689783	-0.721335811898	-2.19739111109	5.62259989067	-1.27597353422	5.98160721732	-0.185241104842	-0.41305817296	0.222688365425	0.490170601403	0.210916567889	-0.70775622446	-0.586359813392	0.697823457282	-0.0374868967339	0.782103081728	-0.0812303448818	-0.0114822987931	0.639243616926	0.0818267304988	0.669013852864	-41.3966429089	-17.3847870992	61.2058799542
11	2.81187280243	-1.22246850269	0.776329244522	3.85908015982	-1.36685634825	4.56144916439	0.172959891576	-0.663683176868	-0.539313479399	0.619585096948	0.241350235475	0.168953705333	0.0810959330876	-0.657795010327	-0.480110304686	0.806496399233	-0.188399978912	0.00229640523882	0.604028316931	0.141333742186	0.680243370047	-46.6285859333	-24.4558523091	66.1290879479
12	5.94906691547	0.479811495322	-0.450010208475	4.32237836142	-3.84130309577	3.38036522465	0.496804074843	-0.832601452573	-0.722982891881	0.610784791801	-0.258068223323	0.203147673743	0.0150760079604	0.139841370802	-0.137735966484	1.40265207395	-0.072034372623	-0.369037168727	0.729808957136	0.221180024116	0.956510167282	-40.3350157401	-34.4998447293	72.4626038905
13	2.02149302427	-1.41691447843	0.570256883204	1.76932308877	-0.850684861705	0.432546135225	-0.54142819203	-0.442824961112	0.530031838576	0.684533094853	0.0488223413487	0.0519458900666	-0.290067946276	0.111330592481	0.535347325741	1.25956073527	0.103958651272	-0.0278363973153	0.590950288749	-0.0749051440058	0.408792258534	-36.5266869865	22.6985618566	60.0260644936
14	2.00342275853	0.373011405189	1.21311253432	3.62678854334	1.23075084712	1.47470531318	-0.138083611535	-0.0619745669524	-0.0694169712332	0.355817273632	0.0814379091393	0.0236183089596	-0.963422347965	0.026977980813	0.0367386535165	0.795260330388	0.0151381953751	-0.0546572759359	0.383454402227	0.00449794759205	0.316033809639	-33.5483442917	10.7926613931	54.7076516106
15	5.38496518645	2.97612515879	1.28327811676	5.38974113248	0.400203895122	3.08929020547	0.192202093767	-0.445747787432	-0.429798017246	0.723581156883	-0.288233779368	-0.215073872561	-0.172367711898	-0.0855575037985	0.14543201587	0.652562152413	0.0327295489556	0.0404199281925	0.441444628007	0.0566355349497	0.410447803918	-38.2386145545	-0.759837701369	59.2330615583
16	3.5401887091	-2.18094163453	0.49473443711	2.00557904278	-0.916222397353	2.33997116265	-0.389063734237	-0.360799255352	-0.191322982703	0.572808458242	0.135982708977	0.503571890779	-0.145679300558	-0.23949543132	0.213356338517	0.863311386336	0.0265948779448	0.16211181701	0.529587455224	-0.0506584592207	0.45515424307	-47.5030650562	0.560677839819	60.6094061113
17	3.25573151147	1.05532623101	-2.98080666922	4.95162752294	1.01817374664	4.38749094069	0.439903751238	0.300884956586	0.10808463488	0.305772385771	0.415791951022	1.24285009248	-1.46138108878	-0.959928695243	-0.533868230368	0.770525656285	0.193639642726	0.130140432548	0.555899611048	0.0371486876984	0.462177206495	-48.4705621669	8.55696577488	57.5882915521
18	1.80519289121	0.394546614696	0.621117406913	3.87138388803	0.621281286435	3.15440458295	-0.18757367814	-0.247363638426	0.156083090184	1.0829684906	0.236307991714	0.864978388523	-1.11780658504	-0.64448697422	0.0031029233844	1.17984043126	0.380549562333	0.135990441504	0.828513873639	0.00250975726292	0.54400690955	-50.9876990312	14.9479712	63.6714601881
19	3.43887025776	-2.26332710427	-3.04009717209	3.74547317757	3.19738842253	4.4584643063	-0.817780260304	-0.734817458878	-0.108666788003	0.112956405319	0.268686968749	0.210942268103	-0.353011076303	0.322596395244	0.802703079287	1.84355149484	0.36844531866	-0.207900893015	0.672708059489	-0.0443563223251	0.666886828894	-47.8850742307	28.0213947135	67.1562878286
20	5.5603909005	0.38310225878	1.24417149748	5.29912384835	0.255810433196	2.4207554471	-0.470065578932	0.751803033423	0.296796104212	-0.0243392941745	0.332384773479	-0.426138807258	-0.824012088248	0.167839309922	0.23886000668	0.810958151311	-0.29512252093	-0.17808549395	0.61383277714	0.0987454673703	0.542985082349	-16.9907245971	19.9070085529	37.8248018711
21	2.21534230323	-0.169238882344	0.667589580512	3.95751212642	0.165558591115	1.7642707697	-0.184707197869	0.0448896448518	0.25027066321	0.0447010491255	0.126514064943	-0.0479979884179	-0.926200096832	0.165496901862	0.0715044295085	0.851822930364	-0.0451133729394	-0.0976032844662	0.493420044066	0.00129886375652	0.355985425692	-27.7342188433	17.6100730047	39.6556446644
22	4.05982599563	0.821852041793	1.22252175459	4.23296688893	-0.761145634477	2.05104313088	-0.0327730535627	0.342113592469	-0.156837277185	-0.176391167682	-0.0696325858842	0.00377874443363	-0.672124480679	0.153765845538	0.120173726929	0.617339795402	-0.0445864337215	0.00325346802483	0.440190546662	-0.0309012878963	0.288653812705	-28.4645441156	9.36336733484	25.8648543829
23	6.92196842896	1.03722730006	-0.377690210485	5.75817795969	1.16080340973	2.00998730852	0.269745614236	0.0438455640818	-0.599074456357	0.761179864361	-0.282962327248	-0.48829743089	-0.334198762575	0.801201929885	0.00841095707603	0.570093198883	-0.0575058498789	-0.00198794982795	0.509840130675	0.0530666474876	0.400684337034	-19.2847823159	7.86376048149	30.4181000676
24	4.71572991955	0.772999113473	0.414306035293	5.24788460284	1.65476655397	4.9424076355	-0.108873303267	0.56324838488	-0.173611794123	-0.180132368004	0.0731605986047	-0.922040932082	-0.823817317676	1.14168358741	0.0347288461924	0.5503499933	-0.195397923044	0.000449094806651	0.695292857593	0.086233515936	0.564896820743	-11.3983571166	12.9491023772	30.0221632833
25	5.57112260805	-0.863486892149	-2.17645892044	4.70819356945	-3.65885141855	4.50374086418	0.11283017963	0.234372583591	0.710700106859	-0.657627035668	-0.910403255848	-0.0514361907773	-0.930411960532	0.164704401864	0.820324733341	1.00089278712	-0.367439293659	-0.212426911417	0.999701244387	0.0423401428593	0.818564217402	-4.64777638918	22.0315206754	35.3651147898
26	0.384356744349	-0.615932843695	1.02100768441	2.02750366548	-2.58550616293	3.55500323191	0.372372241705	-0.301803124924	0.489223438894	-0.0837343580001	0.588288931875	-0.311860863271	0.532215494775	-2.04305976645	-0.911536834928	0.503148473014	-0.147248875085	-0.146269916486	1.10343515027	0.254035531104	0.856919309384	-72.5157844362	-6.00561372639	30.4774355894
27	2.59831232381	0.95023215884	1.04146925431	0.776911458436	-0.358060713275	4.45003297144	-0.00244187737907	0.297409680533	0.660833978869	-0.00701605622427	0.129479953438	0.447439356306	0.327449899804	-0.782829623257	-0.193337845077	0.434647129342	-0.0667429927055	-0.16052553125	0.577415580725	0.106417168667	0.680775212512	-64.1789457774	-5.92906707604	26.471768126
28	3.99867486894	0.865935143581	2.30395010386	1.98708676697	-0.361415151836	4.7489680439	0.0881343040642	-0.158556916811	0.57518270436	-0.170806997552	0.0509526651802	0.382394725609	-0.611540364429	-0.785469798876	-0.234162792118	0.418258226277	0.170609163034	-0.0509739368845	0.61840781685	0.0557562984976	0.626594990845	-60.8390663764	2.94244978042	27.5962624088
29	2.55009564807	-0.0438882330272	0.294626538166	2.79997120581	-1.3173036121	4.020042936	-0.124861567843	-0.394208289241	0.111005131417	0.0987096132232	0.39048041745	0.235394815274	-0.238008927894	-0.725219922422	-0.254439723685	0.460489310126	0.14586162013	0.0492426429658	0.719032552158	0.0860057842753	0.566103156208	-61.2446319367	-0.915868666117	42.5093980288
30	3.93151717083	1.13898717074	1.38889699106	1.32530799336	-1.18860925719	3.27471752494	0.328275095451	-0.666336724804	-0.194151448456	0.317791167091	0.30820946247	0.685499733306	0.0780840583657	-1.99334362212	-0.541229818397	0.496673732402	0.0169893035359	0.0761398100135	1.30491603211	0.301669196684	0.953035333382	-73.3027678982	-8.98898567263	45.128753819
31	2.40761043599	1.41825692973	3.34314573575	4.25777578694	2.4867068342	8.83102503013	-0.622976526319	0.166130763093	-0.687187505278	-0.416589638935	0.289487055699	0.5229378456	0.692976146009	-1.80539410224	0.384328764393	0.537852625633	-0.295086069499	-0.0024676677149	1.1674817083	0.318221597807	1.04814726191	-74.5822276654	-11.6338074258	30.2090288676
32	0.402729557357	-0.00771169050528	-0.4086280063	0.632345890427	0.071487884439	0.399357631513	-0.449789696353	-0.918089861082	0.296175768194	-0.027156398007	0.212991807678	1.03076252949	0.15315060048	-0.491906767473	0.143003801937	0.281365527067	-0.232807484054	-0.0856198008828	2.30187901342	0.762088937533	1.58774927522	-83.2043556404	-12.111100551	32.2476915929
33	2.76000563755	1.12476860826	-2.00638666693	3.37780921353	-1.8827902028	4.52180416581	0.0637731840062	-0.0250993854269	-0.384004980049	-1.29094607969	-0.196859177763	-0.471700455497	1.27128112257	0.805117118589	0.132677013775	0.981968403844	0.411522724552	-0.113792359072	0.754008651001	-0.0823005082465	0.930477773192	-15.0552671994	-29.5586025875	32.9302596918
34	2.31632885522	-1.05786884726	0.553381109899	3.96740453056	-1.59925781371	2.11953809551	0.515510760367	0.270671827108	-0.656006001052	-0.215127367605	-0.641547513132	-0.893609671252	0.746444869076	0.529209335612	0.135114400304	0.768900829006	0.20999282406	-0.266888166968	0.554966231095	-0.0409488723995	0.890250266127	-20.593899615	-33.6734549705	41.3914361217
35	1.61121338261	1.61779238331	-0.672952314065	1.87037726866	0.116029961381	2.23681101473	0.15856822717	-0.114870564115	-0.51039832626	0.160163688478	-0.250964826041	-0.474416168303	0.268572507922	0.501399831361	0.107977179091	0.563713411618	0.0855552353188	-0.192351449588	0.465033762452	0.0548755217098	0.649453182307	-23.5978869894	-19.2252243921	42.0221798539
36	4.14762339425	-0.190894319527	0.0518614078879	5.16828653563	0.14319934368	3.57776718626	0.388087655927	-0.104077713887	-0.247938013502	-0.234862326918	-0.195806048346	-0.642203401277	-0.0871815489415	0.355349963259	-0.191754487014	0.581988390222	0.109268960514	-0.0348833399997	0.485904889372	0.0370806877424	0.505874006016	-17.7039663147	-11.1075421736	33.6204202309
37	0.33920145151	0.42734247871	-0.269076095672	6.55445685198	-0.487324280591	3.95791397052	0.165076761963	-0.0167120177572	-0.217578877696	-0.889768661871	-0.221901319554	-0.519802150004	0.482759082396	0.135263103708	0.0255089639699	0.617441939181	0.252450522535	-0.0299188570494	0.674064839376	-0.0495897786872	0.595860947096	-20.171385593	-17.6770782877	27.7916654453
38	1.31667381742	0.114934157201	-0.289965051693	6.17094259618	-0.634330377293	4.29511980155	0.137744618645	0.493945653095	-0.382453804477	-1.51797636919	-0.0984220668873	-1.34935243361	0.824695829334	0.833523982292	0.0204779361025	0.896461699866	0.388422487522	0.146131428316	0.856935830981	-0.0164616649695	0.846592658435	-14.266075885	-22.9535633969	22.2351573745
39	2.95255172723	3.95317035412	-1.35936298336	5.44720140622	-1.18489259734	3.01401324932	0.383702848289	0.182430901954	-0.688343491582	-0.281528045497	-0.323901704394	-1.05548281416	0.544872228523	-0.0768005842479	-0.0814299776416	0.887965906325	0.417682056807	-0.202369731608	0.836757838612	-0.0459246777206	0.989406957247	-19.4102320431	-35.0862194059	30.9139441438
40	2.26282598287	0.167109652003	1.17647653881	3.08789938388	-0.729203337106	0.808908248028	0.223786027325	0.437267306333	-0.581887373368	-0.145772623625	0.186425070276	-0.565286517252	0.452559235436	0.405236266121	-0.087421460375	1.34606840839	0.548797058727	-0.368803295155	0.667817836168	-0.151671395782	1.33733243417	-12.5436983539	-39.0689055876	26.997980414

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 -4 through 17 )	A	A	-4 - 17	1 - 22
2	2	chain 'A' and (resid 18 through 49 )	A	A	18 - 49	23 - 54
3	3	chain 'A' and (resid 50 through 128 )	A	A	50 - 128	55 - 133
4	4	chain 'A' and (resid 129 through 151 )	A	A	129 - 151	134 - 154
5	5	chain 'A' and (resid 152 through 207 )	A	A	152 - 207	155 - 210
6	6	chain 'A' and (resid 208 through 224 )	A	A	208 - 224	211 - 227
7	7	chain 'B' and (resid 0 through 17 )	B	C	0 - 17	1 - 18
8	8	chain 'B' and (resid 18 through 109 )	B	C	18 - 109	19 - 110
9	9	chain 'B' and (resid 110 through 134 )	B	C	110 - 134	111 - 135
10	10	chain 'B' and (resid 135 through 151 )	B	C	135 - 151	136 - 150
11	11	chain 'B' and (resid 152 through 207 )	B	C	152 - 207	151 - 206
12	12	chain 'B' and (resid 208 through 223 )	B	C	208 - 223	207 - 222
13	13	chain 'C' and (resid 1 through 27 )	C	E	1 - 27	1 - 27
14	14	chain 'C' and (resid 28 through 84 )	C	E	28 - 84	28 - 84
15	15	chain 'C' and (resid 85 through 108 )	C	E	85 - 108	85 - 108
16	16	chain 'C' and (resid 109 through 129 )	C	E	109 - 129	109 - 129
17	17	chain 'C' and (resid 130 through 151 )	C	E	130 - 151	130 - 149
18	18	chain 'C' and (resid 152 through 207 )	C	E	152 - 207	150 - 205
19	19	chain 'C' and (resid 208 through 222 )	C	E	208 - 222	206 - 220
20	20	chain 'D' and (resid -1 through 17 )	D	G	-1 - 17	1 - 19
21	21	chain 'D' and (resid 18 through 83 )	D	G	18 - 83	20 - 85
22	22	chain 'D' and (resid 84 through 128 )	D	G	84 - 128	86 - 130
23	23	chain 'D' and (resid 129 through 151 )	D	G	129 - 151	131 - 151
24	24	chain 'D' and (resid 152 through 207 )	D	G	152 - 207	152 - 207
25	25	chain 'D' and (resid 208 through 223 )	D	G	208 - 223	208 - 223
26	26	chain 'E' and (resid -1 through 17 )	E	I	-1 - 17	1 - 19
27	27	chain 'E' and (resid 18 through 49 )	E	I	18 - 49	20 - 51
28	28	chain 'E' and (resid 50 through 83 )	E	I	50 - 83	52 - 85
29	29	chain 'E' and (resid 84 through 151 )	E	I	84 - 151	86 - 151
30	30	chain 'E' and (resid 152 through 191 )	E	I	152 - 191	152 - 191
31	31	chain 'E' and (resid 192 through 207 )	E	I	192 - 207	192 - 207
32	32	chain 'E' and (resid 208 through 223 )	E	I	208 - 223	208 - 223
33	33	chain 'F' and (resid 0 through 14 )	F	K	0 - 14	1 - 15
34	34	chain 'F' and (resid 15 through 38 )	F	K	15 - 38	16 - 39
35	35	chain 'F' and (resid 39 through 98 )	F	K	39 - 98	40 - 99
36	36	chain 'F' and (resid 99 through 126 )	F	K	99 - 126	100 - 127
37	37	chain 'F' and (resid 127 through 151 )	F	K	127 - 151	128 - 150
38	38	chain 'F' and (resid 152 through 191 )	F	K	152 - 191	151 - 190
39	39	chain 'F' and (resid 192 through 207 )	F	K	192 - 207	191 - 206
40	40	chain 'F' and (resid 208 through 222 )	F	K	208 - 222	207 - 221

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