PDB-5ypm: Crystal structure of NDM-1 bound to hydrolyzed meropenem represen...

Basic information

• Entry: Database: PDB / ID: 5ypm
• Title: Crystal structure of NDM-1 bound to hydrolyzed meropenem representing an EI1 complex
• Components: Metallo-beta-lactamase NDM-1
• Keywords: HYDROLASE / NDM-1 / meropenem / EI1 complex

Function / homology

Function:

antibiotic catabolic process / beta-lactamase / hydrolase activity / metal ion binding

Domain/homology:

Metallo-beta-lactamase superfamily / Metallo-beta-lactamase superfamily / Metallo-beta-lactamase / Ribonuclease Z/Hydroxyacylglutathione hydrolase-like / Metallo-beta-lactamase; Chain A / Ribonuclease Z/Hydroxyacylglutathione hydrolase-like / Prokaryotic membrane lipoprotein lipid attachment site profile. / 4-Layer Sandwich / Alpha Beta

Component:

Chem-8YL / Metallo-beta-lactamase type 2 / Metallo-beta-lactamase type 2

• Biological species: Escherichia coli (E. coli)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 2.15 Å
• Authors: Feng, H. / Wang, D. / Liu, W.
• Citation: Journal: Nat Commun / Year: 2017; Title: The mechanism of NDM-1-catalyzed carbapenem hydrolysis is distinct from that of penicillin or cephalosporin hydrolysis.; Authors: Feng, H. / Liu, X. / Wang, S. / Fleming, J. / Wang, D.C. / Liu, W.

History

Deposition	Nov 2, 2017	Deposition site: PDBJ / Processing site: PDBJ
Revision 1.0	Feb 21, 2018	Provider: repository / Type: Initial release
Revision 1.1	Nov 22, 2023	Group: Data collection / Database references / Derived calculations / Refinement description / Structure summary Category: chem_comp / chem_comp_atom / chem_comp_bond / database_2 / entity / pdbx_entity_nonpoly / pdbx_initial_refinement_model / struct_conn Item: _chem_comp.name / _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _entity.pdbx_description / _pdbx_entity_nonpoly.name / _struct_conn.pdbx_dist_value / _struct_conn.ptnr1_auth_asym_id / _struct_conn.ptnr1_auth_comp_id / _struct_conn.ptnr1_auth_seq_id / _struct_conn.ptnr1_label_asym_id / _struct_conn.ptnr1_label_atom_id / _struct_conn.ptnr1_label_comp_id / _struct_conn.ptnr1_label_seq_id / _struct_conn.ptnr2_auth_asym_id / _struct_conn.ptnr2_auth_comp_id / _struct_conn.ptnr2_auth_seq_id / _struct_conn.ptnr2_label_asym_id / _struct_conn.ptnr2_label_atom_id / _struct_conn.ptnr2_label_comp_id

Assembly

Deposited unit

A: Metallo-beta-lactamase NDM-1

B: Metallo-beta-lactamase NDM-1

C: Metallo-beta-lactamase NDM-1

D: Metallo-beta-lactamase NDM-1

E: Metallo-beta-lactamase NDM-1

F: Metallo-beta-lactamase NDM-1

G: Metallo-beta-lactamase NDM-1

H: Metallo-beta-lactamase NDM-1

hetero molecules

Summary:

• 210 kDa, 8 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	209,985	39
Polymers	205,055	8
Non-polymers	4,931	31
Water	25,023	1389

1

A: Metallo-beta-lactamase NDM-1

hetero molecules

Summary:

• defined by author&software
• Evidence: gel filtration
• 26.3 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,260	5
Polymers	25,632	1
Non-polymers	628	4
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	0 Å2
ΔGint	0 kcal/mol
Surface area	9550 Å2
Method	PISA

2

B: Metallo-beta-lactamase NDM-1

hetero molecules

Summary:

• defined by author&software
• 26.3 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,260	5
Polymers	25,632	1
Non-polymers	628	4
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	170 Å2
ΔGint	-12 kcal/mol
Surface area	9590 Å2
Method	PISA

3

C: Metallo-beta-lactamase NDM-1

hetero molecules

Summary:

• defined by author&software
• 26.3 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,260	5
Polymers	25,632	1
Non-polymers	628	4
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	0 Å2
ΔGint	0 kcal/mol
Surface area	9560 Å2
Method	PISA

4

D: Metallo-beta-lactamase NDM-1

hetero molecules

Summary:

• defined by author&software
• 26.4 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,356	6
Polymers	25,632	1
Non-polymers	724	5
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	0 Å2
ΔGint	0 kcal/mol
Surface area	9680 Å2
Method	PISA

5

E: Metallo-beta-lactamase NDM-1

hetero molecules

Summary:

• defined by author&software
• 26.3 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,260	5
Polymers	25,632	1
Non-polymers	628	4
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	0 Å2
ΔGint	0 kcal/mol
Surface area	9590 Å2
Method	PISA

6

F: Metallo-beta-lactamase NDM-1

hetero molecules

Summary:

• defined by author&software
• 26.3 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,260	5
Polymers	25,632	1
Non-polymers	628	4
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	0 Å2
ΔGint	0 kcal/mol
Surface area	9480 Å2
Method	PISA

7

G: Metallo-beta-lactamase NDM-1

hetero molecules

Summary:

• defined by author&software
• 26.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,164	4
Polymers	25,632	1
Non-polymers	532	3
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	0 Å2
ΔGint	0 kcal/mol
Surface area	9680 Å2
Method	PISA

8

H: Metallo-beta-lactamase NDM-1

hetero molecules

Summary:

• defined by author&software
• 26.2 kDa, 1 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	26,164	4
Polymers	25,632	1
Non-polymers	532	3
Water	18	1

Symmetry operations:

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

Calculated values:

Buried area	0 Å2
ΔGint	0 kcal/mol
Surface area	9520 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	69.790, 74.020, 155.040
Angle α, β, γ (deg.)	90.00, 90.44, 90.00
Int Tables number	4
Space group name H-M	P1211

Components

#1: Protein

A B C D E F G H
Metallo-beta-lactamase NDM-1

Details:

Mass: 25631.820 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Escherichia coli (E. coli) / Gene: blaNDM-1 / Production host: Escherichia coli (E. coli) / References: UniProt: A0A0A7Y424, UniProt: E5KIY2*PLUS

#2: Chemical

A-301 A-302 B-301 B-302 C-301 C-302 D-301 D-302 E-301 E-302 F-301 F-302 G-301 G-302 H-301 H-302
ChemComp-ZN / ZINC ION

Details:

Mass: 65.409 Da / Num. of mol.: 16 / Source method: obtained synthetically / Formula: Zn

#3: Chemical

A-303 B-303 C-303 D-303 E-303 F-303 G-303 H-303
ChemComp-8YL / (2S,3R)-2-[(2S,3R)-1,3-bis(oxidanyl)-1-oxidanylidene-butan-2-yl]-4-[(3S,5S)-5-(dimethylcarbamoyl)pyrrolidin-3-yl]sulfan yl-3-methyl-2,3-dihydro-1H-pyrrole-5-carboxylic acid / Meropenem, hydrolyzed form / Meropenem

Details:

Mass: 401.478 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₁₇H₂₇N₃O₆S / Comment: antibiotic*YM

#4: Chemical

A-304 B-304 C-304 D-304 D-305 E-304 F-304
ChemComp-SO4 / SULFATE ION / Sulfate

Details:

Mass: 96.063 Da / Num. of mol.: 7 / Source method: obtained synthetically / Formula: SO₄

#5: Water

ChemComp-HOH / water / Water

Details:

Mass: 18.015 Da / Num. of mol.: 1389 / Source method: isolated from a natural source / Formula: H₂O

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 1.95 ų/Da / Density % sol: 37.02 %
• Crystal grow: Temperature: 295 K / Method: vapor diffusion, hanging drop; Details: 28% (w/v) PEG 3350, 0.1M Bis-Tris, pH 5.8, 0.2M ammonium sulfate

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: SSRF / Beamline: BL18U1 / Wavelength: 0.97853 Å
• Detector: Type: DECTRIS PILATUS3 6M / Detector: PIXEL / Date: May 3, 2015
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.97853 Å / Relative weight: 1
• Reflection: Resolution: 2.15→48.34 Å / Num. obs: 161125 / % possible obs: 95.4 % / Redundancy: 2.12 % / R_sym value: 0.101 / Net I/σ(I): 7.1
• Reflection shell: Resolution: 2.12→2.15 Å / Redundancy: 1.89 % / Mean I/σ(I) obs: 2.11 / R_sym value: 0.399 / % possible all: 93.9

Processing

Software

Name	Version	Classification
PHENIX	1.9_1692	refinement
XDS		data reduction
XDS		data scaling
PHENIX		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT
Starting model: 4RL0

4rl0

Resolution: 2.15→41.684 Å / SU ML: 0.28 / Cross valid method: FREE R-VALUE / σ(F): 0.99 / Phase error: 22.75 / Stereochemistry target values: ML
Details: THE STRUCTURE FACTOR FILE CONTAINS FRIEDEL PAIRS IN F_PLUS/MINUS COLUMNS

	Rfactor	Num. reflection	% reflection
Rfree	0.2254	3986	2.47 %
Rwork	0.1959	-	-
obs	0.1966	161063	95.44 %

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

Refinement step

Cycle: LAST / Resolution: 2.15→41.684 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	13580	0	267	1389	15236

Refine LS restraints

Refine-ID	Type	Dev ideal	Number
X-RAY DIFFRACTION	f_bond_d	0.004	14152
X-RAY DIFFRACTION	f_angle_d	0.874	19303
X-RAY DIFFRACTION	f_dihedral_angle_d	12.898	5249
X-RAY DIFFRACTION	f_chiral_restr	0.035	2160
X-RAY DIFFRACTION	f_plane_restr	0.004	2537

LS refinement shell

Resolution (Å)	Rfactor Rfree	Num. reflection Rfree	Rfactor Rwork	Num. reflection Rwork	Refine-ID	% reflection obs (%)
2.15-2.1762	0.3326	128	0.3313	5438	X-RAY DIFFRACTION	91
2.1762-2.2038	0.3093	133	0.3027	5625	X-RAY DIFFRACTION	96
2.2038-2.2328	0.3687	150	0.2898	5601	X-RAY DIFFRACTION	96
2.2328-2.2633	0.3029	142	0.2772	5799	X-RAY DIFFRACTION	97
2.2633-2.2957	0.2986	156	0.27	5671	X-RAY DIFFRACTION	98
2.2957-2.3299	0.3144	118	0.26	5795	X-RAY DIFFRACTION	98
2.3299-2.3663	0.2639	182	0.2392	5734	X-RAY DIFFRACTION	98
2.3663-2.4051	0.256	145	0.2399	5781	X-RAY DIFFRACTION	98
2.4051-2.4466	0.3022	129	0.2418	5711	X-RAY DIFFRACTION	98
2.4466-2.4911	0.2658	144	0.2389	5821	X-RAY DIFFRACTION	97
2.4911-2.539	0.2756	155	0.2341	5662	X-RAY DIFFRACTION	97
2.539-2.5908	0.255	144	0.2215	5752	X-RAY DIFFRACTION	98
2.5908-2.6471	0.289	157	0.2173	5774	X-RAY DIFFRACTION	98
2.6471-2.7087	0.245	136	0.2103	5677	X-RAY DIFFRACTION	98
2.7087-2.7764	0.2478	149	0.2097	5799	X-RAY DIFFRACTION	98
2.7764-2.8515	0.2368	153	0.2043	5711	X-RAY DIFFRACTION	97
2.8515-2.9354	0.2562	130	0.1978	5686	X-RAY DIFFRACTION	97
2.9354-3.0301	0.2762	165	0.2033	5571	X-RAY DIFFRACTION	95
3.0301-3.1384	0.2139	142	0.2014	5576	X-RAY DIFFRACTION	95
3.1384-3.264	0.2301	153	0.1886	5563	X-RAY DIFFRACTION	95
3.264-3.4124	0.2153	118	0.1722	5563	X-RAY DIFFRACTION	94
3.4124-3.5923	0.1942	141	0.1648	5415	X-RAY DIFFRACTION	93
3.5923-3.8172	0.1967	128	0.1571	5480	X-RAY DIFFRACTION	93
3.8172-4.1117	0.1813	137	0.149	5387	X-RAY DIFFRACTION	91
4.1117-4.525	0.1722	120	0.1432	5268	X-RAY DIFFRACTION	90
4.525-5.1787	0.1459	131	0.1452	5289	X-RAY DIFFRACTION	90
5.1787-6.5206	0.2142	154	0.1743	5477	X-RAY DIFFRACTION	94
6.5206-41.6914	0.1412	146	0.1786	5451	X-RAY DIFFRACTION	93

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	3.6251	-0.044	0.2708	2.7055	-0.2246	2.7269	-0.0154	0.0847	0.6865	-0.0545	-0.1875	-0.4377	-0.327	0.3771	0.218	0.1717	-0.0509	-0.0414	0.2075	0.0338	0.2951	-17.9574	27.9666	-77.9337
2	4.2899	0.0086	-0.934	2.2389	0.1943	2.0675	0.1615	-0.1214	0.4242	0.1231	-0.0344	-0.0543	-0.3391	0.0525	-0.077	0.1911	0.0019	-0.041	0.1588	-0.024	0.1871	-24.481	27.1735	-70.0261
3	0.9974	-0.0426	0.668	1.6972	0.083	2.2242	-0.0135	0.0079	0.0132	0.0642	-0.0169	-0.0771	-0.0796	0.0511	0.0238	0.134	0.004	0.0012	0.1763	0.0005	0.1812	-21.5333	11.9445	-71.5876
4	2.203	0.02	0.1586	3.4774	0.2619	2.177	0.0142	0.1566	0.0908	-0.2568	-0.0622	-0.2657	0.0774	0.353	0.0123	0.227	0.0021	0.0148	0.2397	-0.0065	0.1267	-14.0937	9.5979	-86.4495
5	3.1938	0.1611	0.6119	4.0226	0.8155	5.1794	-0.0153	0.5433	0.2476	-0.6841	0.0611	-0.2964	-0.683	0.2619	-0.1342	0.288	0.0191	-0.0067	0.2133	0.0301	0.1683	-18.3267	32.6958	-157.5671
6	2.5012	-0.6779	-0.1713	4.1315	-0.2508	2.2021	-0.0163	-0.0851	0.1891	0.2074	0.0757	-0.2084	-0.0431	0.0057	-0.061	0.2021	-0.0281	0.0083	0.1303	-0.0302	0.1004	-17.946	27.1895	-150.6139
7	1.4092	-0.8879	-0.232	2.5988	0.3538	1.6624	-0.1376	-0.046	-0.0569	0.242	0.2109	0.2095	0.1395	-0.0824	-0.0418	0.1463	-0.0222	0.0167	0.1419	0.0353	0.1736	-19.7323	12.7986	-149.0051
8	2.6819	-0.1838	0.4198	3.8254	-1.7926	3.0301	-0.1532	0.0393	-0.134	-0.6073	0.0515	-0.6946	0.3029	0.1633	0.0197	0.3007	0.0437	0.069	0.2617	-0.086	0.3059	-5.7416	7.9219	-160.037
9	0.8213	0.3763	-0.691	3.6838	0.2323	0.6797	0.0907	0.0928	0.1039	-0.5626	-0.0319	0.3698	0.2156	0.1599	-0.0559	0.3014	-0.0069	-0.0719	0.1975	-0.0048	0.1481	-18.0776	12.8714	-163.8584
10	6.2361	-2.3134	0.8937	6.5832	-1.0069	4.8403	0.044	0.0266	-0.3969	-1.1964	-0.0109	-0.0856	0.6023	0.3463	-0.0943	0.3838	-0.0438	0.078	0.2513	0.0018	0.145	-10.2092	6.5984	-167.6527
11	3.3404	-0.4425	-0.4194	2.2486	-0.4211	1.9385	0.0404	0.0318	-0.169	-0.0785	-0.031	0.1808	0.103	-0.0045	-0.0193	0.2184	-0.0049	-0.0181	0.1958	-0.0113	0.1488	-15.315	10.5496	-111.8573
12	1.0396	-0.0042	0.0742	2.5388	0.0289	3.6436	0.0117	0.0543	0.0556	0.0144	-0.0318	0.0686	-0.1583	-0.0616	-0.0008	0.1716	0.0238	-0.007	0.2269	-0.0111	0.1451	-15.2803	26.8744	-117.6107
13	2.0341	-0.2462	-1.6581	3.6725	1.818	6.0968	0.1645	-0.4104	-0.0648	0.5948	0.19	-0.1985	0.6922	0.16	-0.1967	0.5362	0.0024	-0.0762	0.3126	-0.0116	0.1896	16.5753	-32.2813	-113.9894
14	6.5194	0.0725	-0.8139	2.8597	0.2855	3.1648	0.1574	-0.8121	-0.1157	0.2267	-0.0552	-0.6998	0.2046	0.8041	-0.1563	0.3414	0.0343	-0.1146	0.356	-0.0369	0.2985	25.7644	-25.7178	-117.2475
15	2.5724	-0.1896	-0.1818	3.0803	0.4894	2.5989	0.0615	0.0492	-0.2564	0.1818	-0.0395	0.0975	0.3296	-0.038	-0.0377	0.2892	-0.0842	-0.0187	0.2238	0.0123	0.1659	15.3927	-27.3051	-121.5389
16	0.4349	-0.0269	-0.2222	2.1039	-0.2459	0.7439	-0.0735	-0.0077	-0.0223	-0.0511	0.1255	0.0573	0.0621	-0.2209	-0.0341	0.2593	-0.0631	-0.029	0.2935	0.0082	0.1558	14.119	-13.0498	-124.7661
17	3.096	0.4269	0.0881	1.7314	0.1337	1.7187	-0.0291	-0.0705	0.155	0.2085	-0.0054	-0.0864	0.1424	0.0818	0.0747	0.331	0.014	-0.0578	0.2989	0.0238	0.1819	21.5349	-11.7016	-111.2374
18	0.7948	0.6797	-0.0926	2.7307	-0.2413	1.309	0.0209	-0.0108	-0.1299	0.2247	0.1163	-0.0746	-0.0655	-0.0839	-0.1509	0.2731	-0.003	-0.0709	0.2573	0.027	0.1955	16.9137	-12.4326	-107.4034
19	7.7437	1.2901	0.5772	6.6075	0.1897	4.6284	-0.0148	0.3428	0.3569	0.6418	0.0136	-0.4752	0.1261	0.5405	-0.1479	0.2635	0.0052	-0.059	0.2043	-0.0051	0.2265	24.9626	-6.3007	-103.83
20	0.6427	0.9581	-1.7439	1.6052	-1.9174	6.5041	-0.0197	-0.1255	0.3353	0.3186	0.059	0.3114	-0.6243	-0.6349	-0.0174	0.2327	0.0389	0.0812	0.3088	-0.0306	0.2942	-19.051	-6.8359	-99.6103
21	4.0722	-0.5445	2.6621	2.4315	0.2435	7.3751	0.083	-0.2253	-0.2912	-0.4773	-0.2451	0.3066	0.098	-1.3913	0.0027	0.3086	0.037	0.0219	0.3686	-0.041	0.2891	-24.0591	-12.4263	-108.7847
22	2.543	-0.0495	0.3602	3.2949	0.1443	1.2367	0.0595	0.1899	0.1559	0.0216	-0.0613	-0.0961	-0.0591	0.0769	-0.005	0.2156	-0.024	0.02	0.2009	0.0108	0.1266	-12.2081	-14.3987	-106.0231
23	1.5056	-0.2775	0.0357	2.9728	-0.8827	2.6481	-0.1237	0.1236	-0.232	-0.3685	0.1729	-0.118	-0.0755	-0.1454	-0.105	0.2057	-0.001	-0.0076	0.2727	-0.022	0.2228	-10.5277	-29.7865	-110.5799
24	3.0557	0.1029	0.1318	2.3908	-0.7268	1.5165	0.1329	-0.1345	0.0731	0.2145	-0.11	-0.0693	-0.2083	0.1235	-0.0153	0.2391	-0.0044	0.0064	0.2402	-0.0211	0.1811	-16.2781	-28.1632	-99.1535
25	2.0169	-1.0626	-0.7694	2.1414	0.4372	3.4174	0.166	0.5085	-0.1213	-0.5098	-0.4313	0.5915	0.0512	-0.395	0.1632	0.2695	-0.0214	-0.025	0.4109	-0.0605	0.2393	-31.7261	-30.4907	-108.1056
26	2.3782	-0.147	-0.4365	2.9375	-1.0158	1.8719	0.0106	-0.0814	0.129	0.3523	-0.048	-0.0833	-0.259	-0.0793	0.0259	0.2025	0.0101	0.0169	0.2216	-0.0357	0.1852	-25.7035	-26.302	-96.2524
27	4.5233	3.1195	3.4996	5.8372	3.0127	6.8746	0.2543	-0.0656	-0.4137	0.3544	0.0342	0.3056	0.4024	-0.5367	-0.2244	0.2367	0.0521	0.0582	0.1982	-0.0111	0.2596	-34.3484	-31.6987	-99.5799
28	2.7639	-1.3221	-0.6536	2.3688	0.5059	5.0536	0.5504	-0.1672	0.5516	-0.4735	-0.1897	0.1602	-0.2469	0.4082	-0.2946	0.3849	-0.0919	0.0307	0.2407	-0.0472	0.3137	19.8745	30.3576	-133.6922
29	4.6455	-0.0372	4.1895	1.8192	0.7891	6.4973	-0.0741	-0.178	0.1207	-0.1018	-0.2013	-0.446	-0.5552	0.3689	0.2518	0.209	-0.0812	0.0725	0.2871	0.0543	0.4249	25.9298	24.5524	-125.0657
30	2.6677	-0.1948	-0.4742	2.9487	-0.0956	2.1239	0.118	0.2194	0.0297	-0.3389	-0.1654	0.1775	-0.1117	0.0356	0.0364	0.285	0.018	-0.0124	0.1978	-0.0539	0.1825	16.3181	21.7682	-129.89
31	2.8094	-0.5079	1.0636	2.3493	-0.198	2.8601	-0.1534	-0.1336	0.471	0.0039	-0.0771	0.013	-0.3973	-0.2432	0.1814	0.1869	0.0043	0.0027	0.2082	-0.0448	0.2415	11.0634	27.4234	-127.6358
32	1.2277	-0.2896	0.1823	1.3144	0.0049	0.7465	0.0582	-0.1507	-0.168	0.1332	-0.1079	0.018	-0.1008	-0.1586	0.0373	0.2689	-0.0354	-0.0017	0.2369	-0.0121	0.1899	15.0303	17.5812	-120.6986
33	1.0483	-0.6298	-0.5486	2.7438	1.1869	1.8544	0.0788	0.0243	0.1032	0.2453	-0.1689	-0.124	0.0694	-0.1728	0.1177	0.2039	-0.0449	0.0098	0.2481	-0.0016	0.224	12.7067	6.6445	-123.4894
34	0.6504	0.7102	0.0211	1.8172	0.9011	1.463	0.0743	0.0117	-0.0664	-0.1691	-0.1435	0.1315	0.0409	-0.1875	0.0588	0.1825	0.0182	0.0147	0.2832	-0.0315	0.2205	14.7662	7	-131.2917
35	4.5291	-0.2926	1.2051	2.6509	-0.4125	2.6571	-0.0535	0.5207	0.0617	-0.4821	0.1116	-0.13	-0.6554	0.3496	-0.0057	0.2598	-0.0288	0.0267	0.2121	-0.0203	0.1674	21.6558	13.6716	-136.8795
36	1.5228	0.4036	-0.3399	3.7297	-0.1037	2.2266	0.0022	0.0479	-0.0435	-0.264	-0.1537	-0.3879	-0.121	0.1804	0.1228	0.1914	-0.0012	0.0499	0.2404	0.0116	0.2125	28.733	9.4272	-133.9952
37	4.5951	-0.4463	2.0457	5.881	-2.1776	7.0015	0.0102	0.4935	-0.5659	-0.7993	-0.1436	-0.9654	0.3442	1.3219	0.1522	0.265	-0.0201	0.1042	0.2985	0.0039	0.3956	34.8429	5.442	-135.9983
38	1.7958	0.9367	1.0194	0.5132	0.6312	1.4686	0.1352	-0.2106	-0.235	1.6007	0.1023	-0.3437	0.0482	0.3337	-0.0142	0.9922	0.1124	-0.1124	0.2467	0.0189	0.3849	-14.6542	-29.9161	-137.9447
39	4.9669	-0.6591	-1.6153	3.4806	0.2044	4.4441	-0.0485	0.126	0.0689	0.3094	-0.076	-1.0536	0.4573	0.4107	0.0076	0.4466	0.1233	0.0076	0.1731	-0.0534	0.4339	-8.826	-24.096	-146.6722
40	2.346	0.2037	0.2594	3.2128	-0.8353	2.0053	-0.5096	0.2242	-0.3158	1.1604	-0.1378	0.2699	0.3093	0.2141	0.013	0.5973	0.0326	0.1377	-0.0318	-0.099	0.4024	-18.3119	-21.3217	-141.5159
41	2.506	0.7481	-0.4128	2.615	0.7588	1.3539	-0.2221	-0.0719	-0.3085	0.7518	0.1284	1.027	0.2403	-0.0885	0.0931	0.2883	0.0659	0.1436	0.2015	0.0498	0.391	-23.5907	-26.9249	-143.6236
42	1.1474	0.4601	0.8172	6.8044	0.8204	1.8458	-0.1504	-0.0613	-0.0308	0.1063	0.1616	0.8102	0.0088	0.0264	-0.01	0.2546	0.0284	0.0064	0.1468	-0.0173	0.3131	-20.8315	-8.9341	-146.0602
43	1.0712	-0.3379	-0.4838	4.3939	-0.7818	4.6234	-0.3091	-0.3526	-0.2107	1.834	0.0549	-0.6319	0.3451	-0.0491	0.1087	0.9175	0.0673	-0.1935	0.2609	-0.0426	0.4409	-12.8779	-13.2251	-134.7178
44	2.0341	1.182	-0.6209	1.1754	-0.6252	1.548	-0.0768	-0.3652	-0.4319	0.049	-0.0915	-1.0218	-0.1708	0.0556	-0.0393	0.2709	-0.0033	0.0903	0.3074	-0.1714	1.088	-1.1187	-6.4864	-144.1893
45	0.0682	-0.3954	-0.1211	3.1852	1.131	0.4229	-0.2302	-0.2476	-0.028	2.2339	0.2413	-0.9708	0.4643	0.0149	-0.2405	0.9311	0.1287	-0.382	0.3591	-0.0447	0.5725	-8.7908	-10.4756	-133.4827
46	3.6479	1.2593	-3.2754	2.2967	-1.6038	3.9704	0.536	-0.1907	1.1245	0.7449	0.2922	-0.7872	-0.1321	0.4252	-0.4669	0.4532	0.0103	-0.3341	0.4185	-0.111	1.1448	0.0659	-4.9226	-135.4488
47	3.4017	-1.2476	0.4303	2.9058	-0.7809	4.2565	0.0158	0.0977	-0.8267	-0.5467	-0.0536	0.7096	0.315	-0.7187	-0.0612	0.2501	0.0307	-0.1083	0.257	-0.0329	0.4069	12.5322	6.5591	-92.6568
48	4.5889	0.2531	-1.4265	2.9516	-0.7935	3.9804	-0.0341	-0.1952	-0.1793	0.0886	0.2296	0.4079	0.0186	-0.5422	-0.1652	0.2619	0.0127	-0.0384	0.2586	0.031	0.2679	8.4467	13.0313	-83.9948
49	2.4842	-0.4475	0.4107	3.0939	-0.1543	2.4709	-0.0558	0.0816	-0.2183	-0.2004	-0.0226	0.0553	0.427	-0.0719	0.0195	0.2728	-0.0026	-0.0552	0.1447	-0.0008	0.2445	17.7851	14.8152	-89.7708
50	2.971	0.7235	-1.2748	2.7384	-0.7502	3.5407	0.1129	-0.1299	-0.5679	-0.0126	-0.3445	-0.2289	0.3669	0.3321	0.1598	0.1694	0.0129	-0.0376	0.1866	-0.0307	0.261	22.6041	8.8347	-87.8974
51	2.2383	-1.0201	-0.3272	2.5035	0.151	0.5119	0.052	-0.0639	-0.0752	0.3441	0.0383	0.1094	-0.0383	0.0631	-0.0311	0.2752	0.0129	-0.0394	0.2448	0.0311	0.2026	20.624	19.2536	-81.1405
52	1.6369	-0.0612	0.1238	2.8999	-1.6024	2.8278	-0.0569	0.1253	-0.0286	0.0051	-0.1132	-0.0698	-0.1063	-0.0063	0.1384	0.1414	-0.0025	-0.0085	0.1517	-0.0288	0.1627	22.1751	29.6561	-87.732
53	5.6282	-0.5637	-0.6069	3.1987	0.3898	3.7828	-0.17	0.4503	-0.2838	-0.3852	0.1531	0.2977	0.4844	-0.2287	0.0092	0.3445	0.0161	-0.0571	0.2058	0.0122	0.2177	12.181	23.1512	-96.3625
54	1.4123	1.2525	0.282	3.6597	1.4341	4.2097	-0.0631	-0.3702	-0.4056	0.2449	0.1548	0.3979	0.1038	-0.7127	0.0351	0.2314	0.0304	0.0217	0.2848	0.0909	0.4991	2.2712	31.373	-85.6001
55	2.7067	0.9672	0.1226	3.728	-0.0982	1.85	-0.0169	0.059	0.0234	-0.2102	0.0658	0.4055	0.1414	-0.3189	-0.0269	0.2142	-0.0104	-0.0705	0.2614	0.0139	0.218	5.0145	28.6825	-96.0088

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Selection details
1	X-RAY DIFFRACTION	1	chain 'A' and (resid 43 through 82 )
2	X-RAY DIFFRACTION	2	chain 'A' and (resid 83 through 118 )
3	X-RAY DIFFRACTION	3	chain 'A' and (resid 119 through 212 )
4	X-RAY DIFFRACTION	4	chain 'A' and (resid 213 through 270 )
5	X-RAY DIFFRACTION	5	chain 'B' and (resid 43 through 57 )
6	X-RAY DIFFRACTION	6	chain 'B' and (resid 58 through 118 )
7	X-RAY DIFFRACTION	7	chain 'B' and (resid 119 through 212 )
8	X-RAY DIFFRACTION	8	chain 'B' and (resid 213 through 228 )
9	X-RAY DIFFRACTION	9	chain 'B' and (resid 229 through 255 )
10	X-RAY DIFFRACTION	10	chain 'B' and (resid 256 through 270 )
11	X-RAY DIFFRACTION	11	chain 'C' and (resid 43 through 137 )
12	X-RAY DIFFRACTION	12	chain 'C' and (resid 138 through 270 )
13	X-RAY DIFFRACTION	13	chain 'D' and (resid 43 through 57 )
14	X-RAY DIFFRACTION	14	chain 'D' and (resid 58 through 70 )
15	X-RAY DIFFRACTION	15	chain 'D' and (resid 71 through 108 )
16	X-RAY DIFFRACTION	16	chain 'D' and (resid 109 through 194 )
17	X-RAY DIFFRACTION	17	chain 'D' and (resid 195 through 228 )
18	X-RAY DIFFRACTION	18	chain 'D' and (resid 229 through 255 )
19	X-RAY DIFFRACTION	19	chain 'D' and (resid 256 through 270 )
20	X-RAY DIFFRACTION	20	chain 'E' and (resid 43 through 57 )
21	X-RAY DIFFRACTION	21	chain 'E' and (resid 58 through 70 )
22	X-RAY DIFFRACTION	22	chain 'E' and (resid 71 through 137 )
23	X-RAY DIFFRACTION	23	chain 'E' and (resid 138 through 166 )
24	X-RAY DIFFRACTION	24	chain 'E' and (resid 167 through 212 )
25	X-RAY DIFFRACTION	25	chain 'E' and (resid 213 through 228 )
26	X-RAY DIFFRACTION	26	chain 'E' and (resid 229 through 255 )
27	X-RAY DIFFRACTION	27	chain 'E' and (resid 256 through 270 )
28	X-RAY DIFFRACTION	28	chain 'F' and (resid 43 through 57 )
29	X-RAY DIFFRACTION	29	chain 'F' and (resid 58 through 70 )
30	X-RAY DIFFRACTION	30	chain 'F' and (resid 71 through 94 )
31	X-RAY DIFFRACTION	31	chain 'F' and (resid 95 through 118 )
32	X-RAY DIFFRACTION	32	chain 'F' and (resid 119 through 137 )
33	X-RAY DIFFRACTION	33	chain 'F' and (resid 138 through 170 )
34	X-RAY DIFFRACTION	34	chain 'F' and (resid 171 through 194 )
35	X-RAY DIFFRACTION	35	chain 'F' and (resid 195 through 212 )
36	X-RAY DIFFRACTION	36	chain 'F' and (resid 213 through 255 )
37	X-RAY DIFFRACTION	37	chain 'F' and (resid 256 through 270 )
38	X-RAY DIFFRACTION	38	chain 'G' and (resid 43 through 57 )
39	X-RAY DIFFRACTION	39	chain 'G' and (resid 58 through 70 )
40	X-RAY DIFFRACTION	40	chain 'G' and (resid 71 through 94 )
41	X-RAY DIFFRACTION	41	chain 'G' and (resid 95 through 118 )
42	X-RAY DIFFRACTION	42	chain 'G' and (resid 119 through 194 )
43	X-RAY DIFFRACTION	43	chain 'G' and (resid 195 through 212 )
44	X-RAY DIFFRACTION	44	chain 'G' and (resid 213 through 228 )
45	X-RAY DIFFRACTION	45	chain 'G' and (resid 229 through 255 )
46	X-RAY DIFFRACTION	46	chain 'G' and (resid 256 through 270 )
47	X-RAY DIFFRACTION	47	chain 'H' and (resid 43 through 57 )
48	X-RAY DIFFRACTION	48	chain 'H' and (resid 58 through 70 )
49	X-RAY DIFFRACTION	49	chain 'H' and (resid 71 through 94 )
50	X-RAY DIFFRACTION	50	chain 'H' and (resid 95 through 118 )
51	X-RAY DIFFRACTION	51	chain 'H' and (resid 119 through 137 )
52	X-RAY DIFFRACTION	52	chain 'H' and (resid 138 through 194 )
53	X-RAY DIFFRACTION	53	chain 'H' and (resid 195 through 212 )
54	X-RAY DIFFRACTION	54	chain 'H' and (resid 213 through 228 )
55	X-RAY DIFFRACTION	55	chain 'H' and (resid 229 through 270 )