PDB-5lox: Helical Assembly of the Anbu Complex from Pseudomonas aeruginosa

Basic information

• Entry: Database: PDB / ID: 5lox
• Title: Helical Assembly of the Anbu Complex from Pseudomonas aeruginosa
• Components: Peptidase
• Keywords: HYDROLASE / Protein Degradation / Ancestral Beta Subunit / Proteasome Precursor
• Function / homology: Uncharacterised conserved protein UCP009120, proteasome-type protease, Sll0069 / proteasome core complex / Proteasome subunit / Proteasome, subunit alpha/beta / Nucleophile aminohydrolases, N-terminal / proteolysis involved in protein catabolic process / Peptidase
• Biological species: Pseudomonas aeruginosa (bacteria)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / SAD / Resolution: 2.9 Å
• Authors: Fuchs, A.C.D. / Albrecht, R. / Martin, J. / Hartmann, M.D.
• Citation: Journal: Structure / Year: 2017; Title: The Architecture of the Anbu Complex Reflects an Evolutionary Intermediate at the Origin of the Proteasome System.; Authors: Fuchs, A.C.D. / Alva, V. / Maldoner, L. / Albrecht, R. / Hartmann, M.D. / Martin, J.

History

Deposition	Aug 10, 2016	Deposition site: PDBE / Processing site: PDBE
Revision 1.0	Jun 7, 2017	Provider: repository / Type: Initial release
Revision 1.1	Jun 14, 2017	Group: Database references / Category: citation Item: _citation.country / _citation.journal_id_ASTM / _citation.journal_id_CSD / _citation.journal_volume / _citation.page_first / _citation.page_last
Revision 1.2	Nov 13, 2024	Group: Data collection / Database references / Refinement description / Structure summary Category: chem_comp_atom / chem_comp_bond / database_2 / pdbx_entry_details / pdbx_modification_feature / struct_ncs_dom_lim Item: _database_2.pdbx_DOI / _database_2.pdbx_database_accession / _struct_ncs_dom_lim.beg_auth_comp_id / _struct_ncs_dom_lim.beg_label_asym_id / _struct_ncs_dom_lim.beg_label_comp_id / _struct_ncs_dom_lim.beg_label_seq_id / _struct_ncs_dom_lim.end_auth_comp_id / _struct_ncs_dom_lim.end_label_asym_id / _struct_ncs_dom_lim.end_label_comp_id / _struct_ncs_dom_lim.end_label_seq_id

Assembly

Deposited unit

A: Peptidase

B: Peptidase

C: Peptidase

D: Peptidase

E: Peptidase

F: Peptidase

G: Peptidase

H: Peptidase

I: Peptidase

J: Peptidase

K: Peptidase

L: Peptidase

M: Peptidase

N: Peptidase

O: Peptidase

P: Peptidase

Q: Peptidase

R: Peptidase

S: Peptidase

T: Peptidase

U: Peptidase

V: Peptidase

W: Peptidase

X: Peptidase

Y: Peptidase

Z: Peptidase

1: Peptidase

2: Peptidase

3: Peptidase

4: Peptidase

5: Peptidase

6: Peptidase

7: Peptidase

8: Peptidase

Summary:

• 906 kDa, 34 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	906,010	34
Polymers	906,010	34
Non-polymers	0	0
Water	0	0

1

Summary:

• Idetical with deposited unit
• defined by author&software

Symmetry operations:

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

Calculated values:

Buried area	138610 Å2
ΔGint	-664 kcal/mol
Surface area	292570 Å2
Method	PISA

Unit cell

Length a, b, c (Å)	150.070, 230.080, 171.720
Angle α, β, γ (deg.)	90.00, 108.39, 90.00
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	B
1	2	A
2	2	C
1	3	A
2	3	D
1	4	A
2	4	E
1	5	A
2	5	F
1	6	A
2	6	G
1	7	A
2	7	H
1	8	A
2	8	I
1	9	A
2	9	J
1	10	A
2	10	K
1	11	A
2	11	L
1	12	A
2	12	M
1	13	A
2	13	N
1	14	A
2	14	O
1	15	A
2	15	P
1	16	A
2	16	Q
1	17	A
2	17	R
1	18	A
2	18	S
1	19	A
2	19	T
1	20	A
2	20	U
1	21	A
2	21	V
1	22	A
2	22	W
1	23	A
2	23	X
1	24	A
2	24	Y
1	25	A
2	25	Z
1	26	A
2	26	1
1	27	A
2	27	2
1	28	A
2	28	3
1	29	A
2	29	4
1	30	A
2	30	5
1	31	A
2	31	6
1	32	A
2	32	7
1	33	A
2	33	8
1	34	B
2	34	C
1	35	B
2	35	D
1	36	B
2	36	E
1	37	B
2	37	F
1	38	B
2	38	G
1	39	B
2	39	H
1	40	B
2	40	I
1	41	B
2	41	J
1	42	B
2	42	K
1	43	B
2	43	L
1	44	B
2	44	M
1	45	B
2	45	N
1	46	B
2	46	O
1	47	B
2	47	P
1	48	B
2	48	Q
1	49	B
2	49	R
1	50	B
2	50	S
1	51	B
2	51	T
1	52	B
2	52	U
1	53	B
2	53	V
1	54	B
2	54	W
1	55	B
2	55	X
1	56	B
2	56	Y
1	57	B
2	57	Z
1	58	B
2	58	1
1	59	B
2	59	2
1	60	B
2	60	3
1	61	B
2	61	4
1	62	B
2	62	5
1	63	B
2	63	6
1	64	B
2	64	7
1	65	B
2	65	8
1	66	C
2	66	D
1	67	C
2	67	E
1	68	C
2	68	F
1	69	C
2	69	G
1	70	C
2	70	H
1	71	C
2	71	I
1	72	C
2	72	J
1	73	C
2	73	K
1	74	C
2	74	L
1	75	C
2	75	M
1	76	C
2	76	N
1	77	C
2	77	O
1	78	C
2	78	P
1	79	C
2	79	Q
1	80	C
2	80	R
1	81	C
2	81	S
1	82	C
2	82	T
1	83	C
2	83	U
1	84	C
2	84	V
1	85	C
2	85	W
1	86	C
2	86	X
1	87	C
2	87	Y
1	88	C
2	88	Z
1	89	C
2	89	1
1	90	C
2	90	2
1	91	C
2	91	3
1	92	C
2	92	4
1	93	C
2	93	5
1	94	C
2	94	6
1	95	C
2	95	7
1	96	C
2	96	8
1	97	D
2	97	E
1	98	D
2	98	F
1	99	D
2	99	G
1	100	D
2	100	H
1	101	D
2	101	I
1	102	D
2	102	J
1	103	D
2	103	K
1	104	D
2	104	L
1	105	D
2	105	M
1	106	D
2	106	N
1	107	D
2	107	O
1	108	D
2	108	P
1	109	D
2	109	Q
1	110	D
2	110	R
1	111	D
2	111	S
1	112	D
2	112	T
1	113	D
2	113	U
1	114	D
2	114	V
1	115	D
2	115	W
1	116	D
2	116	X
1	117	D
2	117	Y
1	118	D
2	118	Z
1	119	D
2	119	1
1	120	D
2	120	2
1	121	D
2	121	3
1	122	D
2	122	4
1	123	D
2	123	5
1	124	D
2	124	6
1	125	D
2	125	7
1	126	D
2	126	8
1	127	E
2	127	F
1	128	E
2	128	G
1	129	E
2	129	H
1	130	E
2	130	I
1	131	E
2	131	J
1	132	E
2	132	K
1	133	E
2	133	L
1	134	E
2	134	M
1	135	E
2	135	N
1	136	E
2	136	O
1	137	E
2	137	P
1	138	E
2	138	Q
1	139	E
2	139	R
1	140	E
2	140	S
1	141	E
2	141	T
1	142	E
2	142	U
1	143	E
2	143	V
1	144	E
2	144	W
1	145	E
2	145	X
1	146	E
2	146	Y
1	147	E
2	147	Z
1	148	E
2	148	1
1	149	E
2	149	2
1	150	E
2	150	3
1	151	E
2	151	4
1	152	E
2	152	5
1	153	E
2	153	6
1	154	E
2	154	7
1	155	E
2	155	8
1	156	F
2	156	G
1	157	F
2	157	H
1	158	F
2	158	I
1	159	F
2	159	J
1	160	F
2	160	K
1	161	F
2	161	L
1	162	F
2	162	M
1	163	F
2	163	N
1	164	F
2	164	O
1	165	F
2	165	P
1	166	F
2	166	Q
1	167	F
2	167	R
1	168	F
2	168	S
1	169	F
2	169	T
1	170	F
2	170	U
1	171	F
2	171	V
1	172	F
2	172	W
1	173	F
2	173	X
1	174	F
2	174	Y
1	175	F
2	175	Z
1	176	F
2	176	1
1	177	F
2	177	2
1	178	F
2	178	3
1	179	F
2	179	4
1	180	F
2	180	5
1	181	F
2	181	6
1	182	F
2	182	7
1	183	F
2	183	8
1	184	G
2	184	H
1	185	G
2	185	I
1	186	G
2	186	J
1	187	G
2	187	K
1	188	G
2	188	L
1	189	G
2	189	M
1	190	G
2	190	N
1	191	G
2	191	O
1	192	G
2	192	P
1	193	G
2	193	Q
1	194	G
2	194	R
1	195	G
2	195	S
1	196	G
2	196	T
1	197	G
2	197	U
1	198	G
2	198	V
1	199	G
2	199	W
1	200	G
2	200	X
1	201	G
2	201	Y
1	202	G
2	202	Z
1	203	G
2	203	1
1	204	G
2	204	2
1	205	G
2	205	3
1	206	G
2	206	4
1	207	G
2	207	5
1	208	G
2	208	6
1	209	G
2	209	7
1	210	G
2	210	8
1	211	H
2	211	I
1	212	H
2	212	J
1	213	H
2	213	K
1	214	H
2	214	L
1	215	H
2	215	M
1	216	H
2	216	N
1	217	H
2	217	O
1	218	H
2	218	P
1	219	H
2	219	Q
1	220	H
2	220	R
1	221	H
2	221	S
1	222	H
2	222	T
1	223	H
2	223	U
1	224	H
2	224	V
1	225	H
2	225	W
1	226	H
2	226	X
1	227	H
2	227	Y
1	228	H
2	228	Z
1	229	H
2	229	1
1	230	H
2	230	2
1	231	H
2	231	3
1	232	H
2	232	4
1	233	H
2	233	5
1	234	H
2	234	6
1	235	H
2	235	7
1	236	H
2	236	8
1	237	I
2	237	J
1	238	I
2	238	K
1	239	I
2	239	L
1	240	I
2	240	M
1	241	I
2	241	N
1	242	I
2	242	O
1	243	I
2	243	P
1	244	I
2	244	Q
1	245	I
2	245	R
1	246	I
2	246	S
1	247	I
2	247	T
1	248	I
2	248	U
1	249	I
2	249	V
1	250	I
2	250	W
1	251	I
2	251	X
1	252	I
2	252	Y
1	253	I
2	253	Z
1	254	I
2	254	1
1	255	I
2	255	2
1	256	I
2	256	3
1	257	I
2	257	4
1	258	I
2	258	5
1	259	I
2	259	6
1	260	I
2	260	7
1	261	I
2	261	8
1	262	J
2	262	K
1	263	J
2	263	L
1	264	J
2	264	M
1	265	J
2	265	N
1	266	J
2	266	O
1	267	J
2	267	P
1	268	J
2	268	Q
1	269	J
2	269	R
1	270	J
2	270	S
1	271	J
2	271	T
1	272	J
2	272	U
1	273	J
2	273	V
1	274	J
2	274	W
1	275	J
2	275	X
1	276	J
2	276	Y
1	277	J
2	277	Z
1	278	J
2	278	1
1	279	J
2	279	2
1	280	J
2	280	3
1	281	J
2	281	4
1	282	J
2	282	5
1	283	J
2	283	6
1	284	J
2	284	7
1	285	J
2	285	8
1	286	K
2	286	L
1	287	K
2	287	M
1	288	K
2	288	N
1	289	K
2	289	O
1	290	K
2	290	P
1	291	K
2	291	Q
1	292	K
2	292	R
1	293	K
2	293	S
1	294	K
2	294	T
1	295	K
2	295	U
1	296	K
2	296	V
1	297	K
2	297	W
1	298	K
2	298	X
1	299	K
2	299	Y
1	300	K
2	300	Z
1	301	K
2	301	1
1	302	K
2	302	2
1	303	K
2	303	3
1	304	K
2	304	4
1	305	K
2	305	5
1	306	K
2	306	6
1	307	K
2	307	7
1	308	K
2	308	8
1	309	L
2	309	M
1	310	L
2	310	N
1	311	L
2	311	O
1	312	L
2	312	P
1	313	L
2	313	Q
1	314	L
2	314	R
1	315	L
2	315	S
1	316	L
2	316	T
1	317	L
2	317	U
1	318	L
2	318	V
1	319	L
2	319	W
1	320	L
2	320	X
1	321	L
2	321	Y
1	322	L
2	322	Z
1	323	L
2	323	1
1	324	L
2	324	2
1	325	L
2	325	3
1	326	L
2	326	4
1	327	L
2	327	5
1	328	L
2	328	6
1	329	L
2	329	7
1	330	L
2	330	8
1	331	M
2	331	N
1	332	M
2	332	O
1	333	M
2	333	P
1	334	M
2	334	Q
1	335	M
2	335	R
1	336	M
2	336	S
1	337	M
2	337	T
1	338	M
2	338	U
1	339	M
2	339	V
1	340	M
2	340	W
1	341	M
2	341	X
1	342	M
2	342	Y
1	343	M
2	343	Z
1	344	M
2	344	1
1	345	M
2	345	2
1	346	M
2	346	3
1	347	M
2	347	4
1	348	M
2	348	5
1	349	M
2	349	6
1	350	M
2	350	7
1	351	M
2	351	8
1	352	N
2	352	O
1	353	N
2	353	P
1	354	N
2	354	Q
1	355	N
2	355	R
1	356	N
2	356	S
1	357	N
2	357	T
1	358	N
2	358	U
1	359	N
2	359	V
1	360	N
2	360	W
1	361	N
2	361	X
1	362	N
2	362	Y
1	363	N
2	363	Z
1	364	N
2	364	1
1	365	N
2	365	2
1	366	N
2	366	3
1	367	N
2	367	4
1	368	N
2	368	5
1	369	N
2	369	6
1	370	N
2	370	7
1	371	N
2	371	8
1	372	O
2	372	P
1	373	O
2	373	Q
1	374	O
2	374	R
1	375	O
2	375	S
1	376	O
2	376	T
1	377	O
2	377	U
1	378	O
2	378	V
1	379	O
2	379	W
1	380	O
2	380	X
1	381	O
2	381	Y
1	382	O
2	382	Z
1	383	O
2	383	1
1	384	O
2	384	2
1	385	O
2	385	3
1	386	O
2	386	4
1	387	O
2	387	5
1	388	O
2	388	6
1	389	O
2	389	7
1	390	O
2	390	8
1	391	P
2	391	Q
1	392	P
2	392	R
1	393	P
2	393	S
1	394	P
2	394	T
1	395	P
2	395	U
1	396	P
2	396	V
1	397	P
2	397	W
1	398	P
2	398	X
1	399	P
2	399	Y
1	400	P
2	400	Z
1	401	P
2	401	1
1	402	P
2	402	2
1	403	P
2	403	3
1	404	P
2	404	4
1	405	P
2	405	5
1	406	P
2	406	6
1	407	P
2	407	7
1	408	P
2	408	8
1	409	Q
2	409	R
1	410	Q
2	410	S
1	411	Q
2	411	T
1	412	Q
2	412	U
1	413	Q
2	413	V
1	414	Q
2	414	W
1	415	Q
2	415	X
1	416	Q
2	416	Y
1	417	Q
2	417	Z
1	418	Q
2	418	1
1	419	Q
2	419	2
1	420	Q
2	420	3
1	421	Q
2	421	4
1	422	Q
2	422	5
1	423	Q
2	423	6
1	424	Q
2	424	7
1	425	Q
2	425	8
1	426	R
2	426	S
1	427	R
2	427	T
1	428	R
2	428	U
1	429	R
2	429	V
1	430	R
2	430	W
1	431	R
2	431	X
1	432	R
2	432	Y
1	433	R
2	433	Z
1	434	R
2	434	1
1	435	R
2	435	2
1	436	R
2	436	3
1	437	R
2	437	4
1	438	R
2	438	5
1	439	R
2	439	6
1	440	R
2	440	7
1	441	R
2	441	8
1	442	S
2	442	T
1	443	S
2	443	U
1	444	S
2	444	V
1	445	S
2	445	W
1	446	S
2	446	X
1	447	S
2	447	Y
1	448	S
2	448	Z
1	449	S
2	449	1
1	450	S
2	450	2
1	451	S
2	451	3
1	452	S
2	452	4
1	453	S
2	453	5
1	454	S
2	454	6
1	455	S
2	455	7
1	456	S
2	456	8
1	457	T
2	457	U
1	458	T
2	458	V
1	459	T
2	459	W
1	460	T
2	460	X
1	461	T
2	461	Y
1	462	T
2	462	Z
1	463	T
2	463	1
1	464	T
2	464	2
1	465	T
2	465	3
1	466	T
2	466	4
1	467	T
2	467	5
1	468	T
2	468	6
1	469	T
2	469	7
1	470	T
2	470	8
1	471	U
2	471	V
1	472	U
2	472	W
1	473	U
2	473	X
1	474	U
2	474	Y
1	475	U
2	475	Z
1	476	U
2	476	1
1	477	U
2	477	2
1	478	U
2	478	3
1	479	U
2	479	4
1	480	U
2	480	5
1	481	U
2	481	6
1	482	U
2	482	7
1	483	U
2	483	8
1	484	V
2	484	W
1	485	V
2	485	X
1	486	V
2	486	Y
1	487	V
2	487	Z
1	488	V
2	488	1
1	489	V
2	489	2
1	490	V
2	490	3
1	491	V
2	491	4
1	492	V
2	492	5
1	493	V
2	493	6
1	494	V
2	494	7
1	495	V
2	495	8
1	496	W
2	496	X
1	497	W
2	497	Y
1	498	W
2	498	Z
1	499	W
2	499	1
1	500	W
2	500	2
1	501	W
2	501	3
1	502	W
2	502	4
1	503	W
2	503	5
1	504	W
2	504	6
1	505	W
2	505	7
1	506	W
2	506	8
1	507	X
2	507	Y
1	508	X
2	508	Z
1	509	X
2	509	1
1	510	X
2	510	2
1	511	X
2	511	3
1	512	X
2	512	4
1	513	X
2	513	5
1	514	X
2	514	6
1	515	X
2	515	7
1	516	X
2	516	8
1	517	Y
2	517	Z
1	518	Y
2	518	1
1	519	Y
2	519	2
1	520	Y
2	520	3
1	521	Y
2	521	4
1	522	Y
2	522	5
1	523	Y
2	523	6
1	524	Y
2	524	7
1	525	Y
2	525	8
1	526	Z
2	526	1
1	527	Z
2	527	2
1	528	Z
2	528	3
1	529	Z
2	529	4
1	530	Z
2	530	5
1	531	Z
2	531	6
1	532	Z
2	532	7
1	533	Z
2	533	8
1	534	1
2	534	2
1	535	1
2	535	3
1	536	1
2	536	4
1	537	1
2	537	5
1	538	1
2	538	6
1	539	1
2	539	7
1	540	1
2	540	8
1	541	2
2	541	3
1	542	2
2	542	4
1	543	2
2	543	5
1	544	2
2	544	6
1	545	2
2	545	7
1	546	2
2	546	8
1	547	3
2	547	4
1	548	3
2	548	5
1	549	3
2	549	6
1	550	3
2	550	7
1	551	3
2	551	8
1	552	4
2	552	5
1	553	4
2	553	6
1	554	4
2	554	7
1	555	4
2	555	8
1	556	5
2	556	6
1	557	5
2	557	7
1	558	5
2	558	8
1	559	6
2	559	7
1	560	6
2	560	8
1	561	7
2	561	8

NCS domain segments:

Component-ID: _ / Beg auth comp-ID: THR / Beg label comp-ID: THR / End auth comp-ID: ASN / End label comp-ID: ASN / Refine code: _ / Auth seq-ID: 1 - 241 / Label seq-ID: 1 - 241

Dom-ID	Ens-ID	Auth asym-ID	Label asym-ID
1	1	A	A
2	1	B	B
1	2	A	A
2	2	C	C
1	3	A	A
2	3	D	D
1	4	A	A
2	4	E	E
1	5	A	A
2	5	F	F
1	6	A	A
2	6	G	G
1	7	A	A
2	7	H	H
1	8	A	A
2	8	I	I
1	9	A	A
2	9	J	J
1	10	A	A
2	10	K	K
1	11	A	A
2	11	L	L
1	12	A	A
2	12	M	M
1	13	A	A
2	13	N	N
1	14	A	A
2	14	O	O
1	15	A	A
2	15	P	P
1	16	A	A
2	16	Q	Q
1	17	A	A
2	17	R	R
1	18	A	A
2	18	S	S
1	19	A	A
2	19	T	T
1	20	A	A
2	20	U	U
1	21	A	A
2	21	V	V
1	22	A	A
2	22	W	W
1	23	A	A
2	23	X	X
1	24	A	A
2	24	Y	Y
1	25	A	A
2	25	Z	Z
1	26	A	A
2	26	1	AA
1	27	A	A
2	27	2	BA
1	28	A	A
2	28	3	CA
1	29	A	A
2	29	4	DA
1	30	A	A
2	30	5	EA
1	31	A	A
2	31	6	FA
1	32	A	A
2	32	7	GA
1	33	A	A
2	33	8	HA
1	34	B	B
2	34	C	C
1	35	B	B
2	35	D	D
1	36	B	B
2	36	E	E
1	37	B	B
2	37	F	F
1	38	B	B
2	38	G	G
1	39	B	B
2	39	H	H
1	40	B	B
2	40	I	I
1	41	B	B
2	41	J	J
1	42	B	B
2	42	K	K
1	43	B	B
2	43	L	L
1	44	B	B
2	44	M	M
1	45	B	B
2	45	N	N
1	46	B	B
2	46	O	O
1	47	B	B
2	47	P	P
1	48	B	B
2	48	Q	Q
1	49	B	B
2	49	R	R
1	50	B	B
2	50	S	S
1	51	B	B
2	51	T	T
1	52	B	B
2	52	U	U
1	53	B	B
2	53	V	V
1	54	B	B
2	54	W	W
1	55	B	B
2	55	X	X
1	56	B	B
2	56	Y	Y
1	57	B	B
2	57	Z	Z
1	58	B	B
2	58	1	AA
1	59	B	B
2	59	2	BA
1	60	B	B
2	60	3	CA
1	61	B	B
2	61	4	DA
1	62	B	B
2	62	5	EA
1	63	B	B
2	63	6	FA
1	64	B	B
2	64	7	GA
1	65	B	B
2	65	8	HA
1	66	C	C
2	66	D	D
1	67	C	C
2	67	E	E
1	68	C	C
2	68	F	F
1	69	C	C
2	69	G	G
1	70	C	C
2	70	H	H
1	71	C	C
2	71	I	I
1	72	C	C
2	72	J	J
1	73	C	C
2	73	K	K
1	74	C	C
2	74	L	L
1	75	C	C
2	75	M	M
1	76	C	C
2	76	N	N
1	77	C	C
2	77	O	O
1	78	C	C
2	78	P	P
1	79	C	C
2	79	Q	Q
1	80	C	C
2	80	R	R
1	81	C	C
2	81	S	S
1	82	C	C
2	82	T	T
1	83	C	C
2	83	U	U
1	84	C	C
2	84	V	V
1	85	C	C
2	85	W	W
1	86	C	C
2	86	X	X
1	87	C	C
2	87	Y	Y
1	88	C	C
2	88	Z	Z
1	89	C	C
2	89	1	AA
1	90	C	C
2	90	2	BA
1	91	C	C
2	91	3	CA
1	92	C	C
2	92	4	DA
1	93	C	C
2	93	5	EA
1	94	C	C
2	94	6	FA
1	95	C	C
2	95	7	GA
1	96	C	C
2	96	8	HA
1	97	D	D
2	97	E	E
1	98	D	D
2	98	F	F
1	99	D	D
2	99	G	G
1	100	D	D
2	100	H	H
1	101	D	D
2	101	I	I
1	102	D	D
2	102	J	J
1	103	D	D
2	103	K	K
1	104	D	D
2	104	L	L
1	105	D	D
2	105	M	M
1	106	D	D
2	106	N	N
1	107	D	D
2	107	O	O
1	108	D	D
2	108	P	P
1	109	D	D
2	109	Q	Q
1	110	D	D
2	110	R	R
1	111	D	D
2	111	S	S
1	112	D	D
2	112	T	T
1	113	D	D
2	113	U	U
1	114	D	D
2	114	V	V
1	115	D	D
2	115	W	W
1	116	D	D
2	116	X	X
1	117	D	D
2	117	Y	Y
1	118	D	D
2	118	Z	Z
1	119	D	D
2	119	1	AA
1	120	D	D
2	120	2	BA
1	121	D	D
2	121	3	CA
1	122	D	D
2	122	4	DA
1	123	D	D
2	123	5	EA
1	124	D	D
2	124	6	FA
1	125	D	D
2	125	7	GA
1	126	D	D
2	126	8	HA
1	127	E	E
2	127	F	F
1	128	E	E
2	128	G	G
1	129	E	E
2	129	H	H
1	130	E	E
2	130	I	I
1	131	E	E
2	131	J	J
1	132	E	E
2	132	K	K
1	133	E	E
2	133	L	L
1	134	E	E
2	134	M	M
1	135	E	E
2	135	N	N
1	136	E	E
2	136	O	O
1	137	E	E
2	137	P	P
1	138	E	E
2	138	Q	Q
1	139	E	E
2	139	R	R
1	140	E	E
2	140	S	S
1	141	E	E
2	141	T	T
1	142	E	E
2	142	U	U
1	143	E	E
2	143	V	V
1	144	E	E
2	144	W	W
1	145	E	E
2	145	X	X
1	146	E	E
2	146	Y	Y
1	147	E	E
2	147	Z	Z
1	148	E	E
2	148	1	AA
1	149	E	E
2	149	2	BA
1	150	E	E
2	150	3	CA
1	151	E	E
2	151	4	DA
1	152	E	E
2	152	5	EA
1	153	E	E
2	153	6	FA
1	154	E	E
2	154	7	GA
1	155	E	E
2	155	8	HA
1	156	F	F
2	156	G	G
1	157	F	F
2	157	H	H
1	158	F	F
2	158	I	I
1	159	F	F
2	159	J	J
1	160	F	F
2	160	K	K
1	161	F	F
2	161	L	L
1	162	F	F
2	162	M	M
1	163	F	F
2	163	N	N
1	164	F	F
2	164	O	O
1	165	F	F
2	165	P	P
1	166	F	F
2	166	Q	Q
1	167	F	F
2	167	R	R
1	168	F	F
2	168	S	S
1	169	F	F
2	169	T	T
1	170	F	F
2	170	U	U
1	171	F	F
2	171	V	V
1	172	F	F
2	172	W	W
1	173	F	F
2	173	X	X
1	174	F	F
2	174	Y	Y
1	175	F	F
2	175	Z	Z
1	176	F	F
2	176	1	AA
1	177	F	F
2	177	2	BA
1	178	F	F
2	178	3	CA
1	179	F	F
2	179	4	DA
1	180	F	F
2	180	5	EA
1	181	F	F
2	181	6	FA
1	182	F	F
2	182	7	GA
1	183	F	F
2	183	8	HA
1	184	G	G
2	184	H	H
1	185	G	G
2	185	I	I
1	186	G	G
2	186	J	J
1	187	G	G
2	187	K	K
1	188	G	G
2	188	L	L
1	189	G	G
2	189	M	M
1	190	G	G
2	190	N	N
1	191	G	G
2	191	O	O
1	192	G	G
2	192	P	P
1	193	G	G
2	193	Q	Q
1	194	G	G
2	194	R	R
1	195	G	G
2	195	S	S
1	196	G	G
2	196	T	T
1	197	G	G
2	197	U	U
1	198	G	G
2	198	V	V
1	199	G	G
2	199	W	W
1	200	G	G
2	200	X	X
1	201	G	G
2	201	Y	Y
1	202	G	G
2	202	Z	Z
1	203	G	G
2	203	1	AA
1	204	G	G
2	204	2	BA
1	205	G	G
2	205	3	CA
1	206	G	G
2	206	4	DA
1	207	G	G
2	207	5	EA
1	208	G	G
2	208	6	FA
1	209	G	G
2	209	7	GA
1	210	G	G
2	210	8	HA
1	211	H	H
2	211	I	I
1	212	H	H
2	212	J	J
1	213	H	H
2	213	K	K
1	214	H	H
2	214	L	L
1	215	H	H
2	215	M	M
1	216	H	H
2	216	N	N
1	217	H	H
2	217	O	O
1	218	H	H
2	218	P	P
1	219	H	H
2	219	Q	Q
1	220	H	H
2	220	R	R
1	221	H	H
2	221	S	S
1	222	H	H
2	222	T	T
1	223	H	H
2	223	U	U
1	224	H	H
2	224	V	V
1	225	H	H
2	225	W	W
1	226	H	H
2	226	X	X
1	227	H	H
2	227	Y	Y
1	228	H	H
2	228	Z	Z
1	229	H	H
2	229	1	AA
1	230	H	H
2	230	2	BA
1	231	H	H
2	231	3	CA
1	232	H	H
2	232	4	DA
1	233	H	H
2	233	5	EA
1	234	H	H
2	234	6	FA
1	235	H	H
2	235	7	GA
1	236	H	H
2	236	8	HA
1	237	I	I
2	237	J	J
1	238	I	I
2	238	K	K
1	239	I	I
2	239	L	L
1	240	I	I
2	240	M	M
1	241	I	I
2	241	N	N
1	242	I	I
2	242	O	O
1	243	I	I
2	243	P	P
1	244	I	I
2	244	Q	Q
1	245	I	I
2	245	R	R
1	246	I	I
2	246	S	S
1	247	I	I
2	247	T	T
1	248	I	I
2	248	U	U
1	249	I	I
2	249	V	V
1	250	I	I
2	250	W	W
1	251	I	I
2	251	X	X
1	252	I	I
2	252	Y	Y
1	253	I	I
2	253	Z	Z
1	254	I	I
2	254	1	AA
1	255	I	I
2	255	2	BA
1	256	I	I
2	256	3	CA
1	257	I	I
2	257	4	DA
1	258	I	I
2	258	5	EA
1	259	I	I
2	259	6	FA
1	260	I	I
2	260	7	GA
1	261	I	I
2	261	8	HA
1	262	J	J
2	262	K	K
1	263	J	J
2	263	L	L
1	264	J	J
2	264	M	M
1	265	J	J
2	265	N	N
1	266	J	J
2	266	O	O
1	267	J	J
2	267	P	P
1	268	J	J
2	268	Q	Q
1	269	J	J
2	269	R	R
1	270	J	J
2	270	S	S
1	271	J	J
2	271	T	T
1	272	J	J
2	272	U	U
1	273	J	J
2	273	V	V
1	274	J	J
2	274	W	W
1	275	J	J
2	275	X	X
1	276	J	J
2	276	Y	Y
1	277	J	J
2	277	Z	Z
1	278	J	J
2	278	1	AA
1	279	J	J
2	279	2	BA
1	280	J	J
2	280	3	CA
1	281	J	J
2	281	4	DA
1	282	J	J
2	282	5	EA
1	283	J	J
2	283	6	FA
1	284	J	J
2	284	7	GA
1	285	J	J
2	285	8	HA
1	286	K	K
2	286	L	L
1	287	K	K
2	287	M	M
1	288	K	K
2	288	N	N
1	289	K	K
2	289	O	O
1	290	K	K
2	290	P	P
1	291	K	K
2	291	Q	Q
1	292	K	K
2	292	R	R
1	293	K	K
2	293	S	S
1	294	K	K
2	294	T	T
1	295	K	K
2	295	U	U
1	296	K	K
2	296	V	V
1	297	K	K
2	297	W	W
1	298	K	K
2	298	X	X
1	299	K	K
2	299	Y	Y
1	300	K	K
2	300	Z	Z
1	301	K	K
2	301	1	AA
1	302	K	K
2	302	2	BA
1	303	K	K
2	303	3	CA
1	304	K	K
2	304	4	DA
1	305	K	K
2	305	5	EA
1	306	K	K
2	306	6	FA
1	307	K	K
2	307	7	GA
1	308	K	K
2	308	8	HA
1	309	L	L
2	309	M	M
1	310	L	L
2	310	N	N
1	311	L	L
2	311	O	O
1	312	L	L
2	312	P	P
1	313	L	L
2	313	Q	Q
1	314	L	L
2	314	R	R
1	315	L	L
2	315	S	S
1	316	L	L
2	316	T	T
1	317	L	L
2	317	U	U
1	318	L	L
2	318	V	V
1	319	L	L
2	319	W	W
1	320	L	L
2	320	X	X
1	321	L	L
2	321	Y	Y
1	322	L	L
2	322	Z	Z
1	323	L	L
2	323	1	AA
1	324	L	L
2	324	2	BA
1	325	L	L
2	325	3	CA
1	326	L	L
2	326	4	DA
1	327	L	L
2	327	5	EA
1	328	L	L
2	328	6	FA
1	329	L	L
2	329	7	GA
1	330	L	L
2	330	8	HA
1	331	M	M
2	331	N	N
1	332	M	M
2	332	O	O
1	333	M	M
2	333	P	P
1	334	M	M
2	334	Q	Q
1	335	M	M
2	335	R	R
1	336	M	M
2	336	S	S
1	337	M	M
2	337	T	T
1	338	M	M
2	338	U	U
1	339	M	M
2	339	V	V
1	340	M	M
2	340	W	W
1	341	M	M
2	341	X	X
1	342	M	M
2	342	Y	Y
1	343	M	M
2	343	Z	Z
1	344	M	M
2	344	1	AA
1	345	M	M
2	345	2	BA
1	346	M	M
2	346	3	CA
1	347	M	M
2	347	4	DA
1	348	M	M
2	348	5	EA
1	349	M	M
2	349	6	FA
1	350	M	M
2	350	7	GA
1	351	M	M
2	351	8	HA
1	352	N	N
2	352	O	O
1	353	N	N
2	353	P	P
1	354	N	N
2	354	Q	Q
1	355	N	N
2	355	R	R
1	356	N	N
2	356	S	S
1	357	N	N
2	357	T	T
1	358	N	N
2	358	U	U
1	359	N	N
2	359	V	V
1	360	N	N
2	360	W	W
1	361	N	N
2	361	X	X
1	362	N	N
2	362	Y	Y
1	363	N	N
2	363	Z	Z
1	364	N	N
2	364	1	AA
1	365	N	N
2	365	2	BA
1	366	N	N
2	366	3	CA
1	367	N	N
2	367	4	DA
1	368	N	N
2	368	5	EA
1	369	N	N
2	369	6	FA
1	370	N	N
2	370	7	GA
1	371	N	N
2	371	8	HA
1	372	O	O
2	372	P	P
1	373	O	O
2	373	Q	Q
1	374	O	O
2	374	R	R
1	375	O	O
2	375	S	S
1	376	O	O
2	376	T	T
1	377	O	O
2	377	U	U
1	378	O	O
2	378	V	V
1	379	O	O
2	379	W	W
1	380	O	O
2	380	X	X
1	381	O	O
2	381	Y	Y
1	382	O	O
2	382	Z	Z
1	383	O	O
2	383	1	AA
1	384	O	O
2	384	2	BA
1	385	O	O
2	385	3	CA
1	386	O	O
2	386	4	DA
1	387	O	O
2	387	5	EA
1	388	O	O
2	388	6	FA
1	389	O	O
2	389	7	GA
1	390	O	O
2	390	8	HA
1	391	P	P
2	391	Q	Q
1	392	P	P
2	392	R	R
1	393	P	P
2	393	S	S
1	394	P	P
2	394	T	T
1	395	P	P
2	395	U	U
1	396	P	P
2	396	V	V
1	397	P	P
2	397	W	W
1	398	P	P
2	398	X	X
1	399	P	P
2	399	Y	Y
1	400	P	P
2	400	Z	Z
1	401	P	P
2	401	1	AA
1	402	P	P
2	402	2	BA
1	403	P	P
2	403	3	CA
1	404	P	P
2	404	4	DA
1	405	P	P
2	405	5	EA
1	406	P	P
2	406	6	FA
1	407	P	P
2	407	7	GA
1	408	P	P
2	408	8	HA
1	409	Q	Q
2	409	R	R
1	410	Q	Q
2	410	S	S
1	411	Q	Q
2	411	T	T
1	412	Q	Q
2	412	U	U
1	413	Q	Q
2	413	V	V
1	414	Q	Q
2	414	W	W
1	415	Q	Q
2	415	X	X
1	416	Q	Q
2	416	Y	Y
1	417	Q	Q
2	417	Z	Z
1	418	Q	Q
2	418	1	AA
1	419	Q	Q
2	419	2	BA
1	420	Q	Q
2	420	3	CA
1	421	Q	Q
2	421	4	DA
1	422	Q	Q
2	422	5	EA
1	423	Q	Q
2	423	6	FA
1	424	Q	Q
2	424	7	GA
1	425	Q	Q
2	425	8	HA
1	426	R	R
2	426	S	S
1	427	R	R
2	427	T	T
1	428	R	R
2	428	U	U
1	429	R	R
2	429	V	V
1	430	R	R
2	430	W	W
1	431	R	R
2	431	X	X
1	432	R	R
2	432	Y	Y
1	433	R	R
2	433	Z	Z
1	434	R	R
2	434	1	AA
1	435	R	R
2	435	2	BA
1	436	R	R
2	436	3	CA
1	437	R	R
2	437	4	DA
1	438	R	R
2	438	5	EA
1	439	R	R
2	439	6	FA
1	440	R	R
2	440	7	GA
1	441	R	R
2	441	8	HA
1	442	S	S
2	442	T	T
1	443	S	S
2	443	U	U
1	444	S	S
2	444	V	V
1	445	S	S
2	445	W	W
1	446	S	S
2	446	X	X
1	447	S	S
2	447	Y	Y
1	448	S	S
2	448	Z	Z
1	449	S	S
2	449	1	AA
1	450	S	S
2	450	2	BA
1	451	S	S
2	451	3	CA
1	452	S	S
2	452	4	DA
1	453	S	S
2	453	5	EA
1	454	S	S
2	454	6	FA
1	455	S	S
2	455	7	GA
1	456	S	S
2	456	8	HA
1	457	T	T
2	457	U	U
1	458	T	T
2	458	V	V
1	459	T	T
2	459	W	W
1	460	T	T
2	460	X	X
1	461	T	T
2	461	Y	Y
1	462	T	T
2	462	Z	Z
1	463	T	T
2	463	1	AA
1	464	T	T
2	464	2	BA
1	465	T	T
2	465	3	CA
1	466	T	T
2	466	4	DA
1	467	T	T
2	467	5	EA
1	468	T	T
2	468	6	FA
1	469	T	T
2	469	7	GA
1	470	T	T
2	470	8	HA
1	471	U	U
2	471	V	V
1	472	U	U
2	472	W	W
1	473	U	U
2	473	X	X
1	474	U	U
2	474	Y	Y
1	475	U	U
2	475	Z	Z
1	476	U	U
2	476	1	AA
1	477	U	U
2	477	2	BA
1	478	U	U
2	478	3	CA
1	479	U	U
2	479	4	DA
1	480	U	U
2	480	5	EA
1	481	U	U
2	481	6	FA
1	482	U	U
2	482	7	GA
1	483	U	U
2	483	8	HA
1	484	V	V
2	484	W	W
1	485	V	V
2	485	X	X
1	486	V	V
2	486	Y	Y
1	487	V	V
2	487	Z	Z
1	488	V	V
2	488	1	AA
1	489	V	V
2	489	2	BA
1	490	V	V
2	490	3	CA
1	491	V	V
2	491	4	DA
1	492	V	V
2	492	5	EA
1	493	V	V
2	493	6	FA
1	494	V	V
2	494	7	GA
1	495	V	V
2	495	8	HA
1	496	W	W
2	496	X	X
1	497	W	W
2	497	Y	Y
1	498	W	W
2	498	Z	Z
1	499	W	W
2	499	1	AA
1	500	W	W
2	500	2	BA
1	501	W	W
2	501	3	CA
1	502	W	W
2	502	4	DA
1	503	W	W
2	503	5	EA
1	504	W	W
2	504	6	FA
1	505	W	W
2	505	7	GA
1	506	W	W
2	506	8	HA
1	507	X	X
2	507	Y	Y
1	508	X	X
2	508	Z	Z
1	509	X	X
2	509	1	AA
1	510	X	X
2	510	2	BA
1	511	X	X
2	511	3	CA
1	512	X	X
2	512	4	DA
1	513	X	X
2	513	5	EA
1	514	X	X
2	514	6	FA
1	515	X	X
2	515	7	GA
1	516	X	X
2	516	8	HA
1	517	Y	Y
2	517	Z	Z
1	518	Y	Y
2	518	1	AA
1	519	Y	Y
2	519	2	BA
1	520	Y	Y
2	520	3	CA
1	521	Y	Y
2	521	4	DA
1	522	Y	Y
2	522	5	EA
1	523	Y	Y
2	523	6	FA
1	524	Y	Y
2	524	7	GA
1	525	Y	Y
2	525	8	HA
1	526	Z	Z
2	526	1	AA
1	527	Z	Z
2	527	2	BA
1	528	Z	Z
2	528	3	CA
1	529	Z	Z
2	529	4	DA
1	530	Z	Z
2	530	5	EA
1	531	Z	Z
2	531	6	FA
1	532	Z	Z
2	532	7	GA
1	533	Z	Z
2	533	8	HA
1	534	1	AA
2	534	2	BA
1	535	1	AA
2	535	3	CA
1	536	1	AA
2	536	4	DA
1	537	1	AA
2	537	5	EA
1	538	1	AA
2	538	6	FA
1	539	1	AA
2	539	7	GA
1	540	1	AA
2	540	8	HA
1	541	2	BA
2	541	3	CA
1	542	2	BA
2	542	4	DA
1	543	2	BA
2	543	5	EA
1	544	2	BA
2	544	6	FA
1	545	2	BA
2	545	7	GA
1	546	2	BA
2	546	8	HA
1	547	3	CA
2	547	4	DA
1	548	3	CA
2	548	5	EA
1	549	3	CA
2	549	6	FA
1	550	3	CA
2	550	7	GA
1	551	3	CA
2	551	8	HA
1	552	4	DA
2	552	5	EA
1	553	4	DA
2	553	6	FA
1	554	4	DA
2	554	7	GA
1	555	4	DA
2	555	8	HA
1	556	5	EA
2	556	6	FA
1	557	5	EA
2	557	7	GA
1	558	5	EA
2	558	8	HA
1	559	6	FA
2	559	7	GA
1	560	6	FA
2	560	8	HA
1	561	7	GA
2	561	8	HA

NCS ensembles :

ID
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
159
160
161
162
163
164
165
166
167
168
169
170
171
172
173
174
175
176
177
178
179
180
181
182
183
184
185
186
187
188
189
190
191
192
193
194
195
196
197
198
199
200
201
202
203
204
205
206
207
208
209
210
211
212
213
214
215
216
217
218
219
220
221
222
223
224
225
226
227
228
229
230
231
232
233
234
235
236
237
238
239
240
241
242
243
244
245
246
247
248
249
250
251
252
253
254
255
256
257
258
259
260
261
262
263
264
265
266
267
268
269
270
271
272
273
274
275
276
277
278
279
280
281
282
283
284
285
286
287
288
289
290
291
292
293
294
295
296
297
298
299
300
301
302
303
304
305
306
307
308
309
310
311
312
313
314
315
316
317
318
319
320
321
322
323
324
325
326
327
328
329
330
331
332
333
334
335
336
337
338
339
340
341
342
343
344
345
346
347
348
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351
352
353
354
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384
385
386
387
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389
390
391
392
393
394
395
396
397
398
399
400
401
402
403
404
405
406
407
408
409
410
411
412
413
414
415
416
417
418
419
420
421
422
423
424
425
426
427
428
429
430
431
432
433
434
435
436
437
438
439
440
441
442
443
444
445
446
447
448
449
450
451
452
453
454
455
456
457
458
459
460
461
462
463
464
465
466
467
468
469
470
471
472
473
474
475
476
477
478
479
480
481
482
483
484
485
486
487
488
489
490
491
492
493
494
495
496
497
498
499
500
501
502
503
504
505
506
507
508
509
510
511
512
513
514
515
516
517
518
519
520
521
522
523
524
525
526
527
528
529
530
531
532
533
534
535
536
537
538
539
540
541
542
543
544
545
546
547
548
549
550
551
552
553
554
555
556
557
558
559
560
561

Components

#1: Protein

A B C D E F G H I J K L M N O P Q R S ...
Peptidase / ANCESTRAL BETA SUBUNIT

Details:

Mass: 26647.344 Da / Num. of mol.: 34 / Mutation: L94M, L112M,L228M
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Pseudomonas aeruginosa (bacteria)
Gene: AO946_34255, PAERUG_E15_London_28_01_14_04292, PAERUG_P32_London_17_VIM_2_10_11_02206
Production host: Escherichia coli (E. coli) / References: UniProt: A0A0D6I0H1

• Has protein modification: Y

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 3.11 ų/Da / Density % sol: 60.39 %
• Crystal grow: Temperature: 295 K / Method: vapor diffusion, hanging drop / Details: 0.1 M sodium acetate pH 4.8, 1.2 M sodium nitrate

Data collection

• Diffraction: Mean temperature: 100 K
• Diffraction source: Source: SYNCHROTRON / Site: SLS / Beamline: X10SA / Wavelength: 0.979 Å
• Detector: Type: DECTRIS PILATUS 6M / Detector: PIXEL / Date: Dec 13, 2013
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 0.979 Å / Relative weight: 1
• Reflection: Resolution: 2.9→39.6 Å / Num. obs: 244138 / % possible obs: 99.6 % / Redundancy: 14.2 % / CC_1/2: 0.998 / R_merge(I) obs: 0.172 / Net I/σ(I): 14.33
• Reflection shell: Resolution: 2.9→3.07 Å / Redundancy: 14.1 % / R_merge(I) obs: 1.193 / Mean I/σ(I) obs: 2.31 / CC_1/2: 0.822 / % possible all: 98.2

Processing

Software

Name	Version	Classification
REFMAC	5.8.0049	refinement
XDS		data reduction
XDS		data scaling
SHELXDE		phasing

Refinement

Method to determine structure: SAD / Resolution: 2.9→39.6 Å / Cor.coef. F_o:F_c: 0.943 / Cor.coef. F_o:F_c free: 0.93 / SU B: 33.691 / SU ML: 0.271 / Cross valid method: THROUGHOUT / ESU R Free: 0.334 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2184	12254	5 %	RANDOM
Rwork	0.19783	-	-	-
obs	0.19886	231884	99.69 %	-

• Solvent computation: Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å

Displacement parameters

B_iso mean: 79.563 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-0.92 Å2	-0 Å2	5.34 Å2
2-	-	-6.22 Å2	0 Å2
3-	-	-	2.94 Å2

Refinement step

Cycle: 1 / Resolution: 2.9→39.6 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	62186	0	0	0	62186

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.012	0.019	63478
X-RAY DIFFRACTION	r_bond_other_d	0.008	0.02	59806
X-RAY DIFFRACTION	r_angle_refined_deg	1.446	1.981	86530
X-RAY DIFFRACTION	r_angle_other_deg	1.123	3	137088
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	5.663	5	8160
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	37.399	23.5	2720
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.008	15	9282
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.314	15	476
X-RAY DIFFRACTION	r_chiral_restr	0.072	0.2	10030
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.021	73032
X-RAY DIFFRACTION	r_gen_planes_other	0.007	0.02	14620
X-RAY DIFFRACTION	r_nbd_refined
X-RAY DIFFRACTION	r_nbd_other
X-RAY DIFFRACTION	r_nbtor_refined
X-RAY DIFFRACTION	r_nbtor_other
X-RAY DIFFRACTION	r_xyhbond_nbd_refined
X-RAY DIFFRACTION	r_xyhbond_nbd_other
X-RAY DIFFRACTION	r_metal_ion_refined
X-RAY DIFFRACTION	r_metal_ion_other
X-RAY DIFFRACTION	r_symmetry_vdw_refined
X-RAY DIFFRACTION	r_symmetry_vdw_other
X-RAY DIFFRACTION	r_symmetry_hbond_refined
X-RAY DIFFRACTION	r_symmetry_hbond_other
X-RAY DIFFRACTION	r_symmetry_metal_ion_refined
X-RAY DIFFRACTION	r_symmetry_metal_ion_other
X-RAY DIFFRACTION	r_mcbond_it	3.455	4.772	32742
X-RAY DIFFRACTION	r_mcbond_other	3.455	4.772	32741
X-RAY DIFFRACTION	r_mcangle_it	5.43	7.165	40868
X-RAY DIFFRACTION	r_mcangle_other	5.43	7.165	40869
X-RAY DIFFRACTION	r_scbond_it	4.182	5.039	30736
X-RAY DIFFRACTION	r_scbond_other	4.182	5.039	30737
X-RAY DIFFRACTION	r_scangle_it
X-RAY DIFFRACTION	r_scangle_other	6.409	7.432	45663
X-RAY DIFFRACTION	r_long_range_B_refined	9.136	38.114	67126
X-RAY DIFFRACTION	r_long_range_B_other	9.136	38.114	67127
X-RAY DIFFRACTION	r_rigid_bond_restr
X-RAY DIFFRACTION	r_sphericity_free
X-RAY DIFFRACTION	r_sphericity_bonded

Refine LS restraints NCS

Refine-ID: X-RAY DIFFRACTION / Type: interatomic distance / Weight position: 0.05

Ens-ID	Dom-ID	Auth asym-ID	Number	Rms dev position (Å)
1	1	A	13999	0.03
1	2	B	13999	0.03
2	1	A	14061	0.02
2	2	C	14061	0.02
3	1	A	14013	0.03
3	2	D	14013	0.03
4	1	A	13939	0.04
4	2	E	13939	0.04
5	1	A	13991	0.04
5	2	F	13991	0.04
6	1	A	14038	0.03
6	2	G	14038	0.03
7	1	A	13993	0.03
7	2	H	13993	0.03
8	1	A	14054	0.02
8	2	I	14054	0.02
9	1	A	13977	0.03
9	2	J	13977	0.03
10	1	A	13988	0.03
10	2	K	13988	0.03
11	1	A	14038	0.03
11	2	L	14038	0.03
12	1	A	14008	0.03
12	2	M	14008	0.03
13	1	A	13987	0.03
13	2	N	13987	0.03
14	1	A	14033	0.02
14	2	O	14033	0.02
15	1	A	14045	0.02
15	2	P	14045	0.02
16	1	A	14030	0.03
16	2	Q	14030	0.03
17	1	A	13991	0.03
17	2	R	13991	0.03
18	1	A	14011	0.03
18	2	S	14011	0.03
19	1	A	14003	0.03
19	2	T	14003	0.03
20	1	A	14004	0.03
20	2	U	14004	0.03
21	1	A	14058	0.02
21	2	V	14058	0.02
22	1	A	13974	0.04
22	2	W	13974	0.04
23	1	A	14041	0.02
23	2	X	14041	0.02
24	1	A	14012	0.03
24	2	Y	14012	0.03
25	1	A	14034	0.03
25	2	Z	14034	0.03
26	1	A	13962	0.03
26	2	1	13962	0.03
27	1	A	14006	0.03
27	2	2	14006	0.03
28	1	A	14057	0.02
28	2	3	14057	0.02
29	1	A	13948	0.04
29	2	4	13948	0.04
30	1	A	14012	0.03
30	2	5	14012	0.03
31	1	A	14013	0.03
31	2	6	14013	0.03
32	1	A	14008	0.03
32	2	7	14008	0.03
33	1	A	14057	0.02
33	2	8	14057	0.02
34	1	B	14033	0.03
34	2	C	14033	0.03
35	1	B	14005	0.03
35	2	D	14005	0.03
36	1	B	13976	0.03
36	2	E	13976	0.03
37	1	B	13966	0.04
37	2	F	13966	0.04
38	1	B	14004	0.03
38	2	G	14004	0.03
39	1	B	13968	0.04
39	2	H	13968	0.04
40	1	B	14031	0.03
40	2	I	14031	0.03
41	1	B	13974	0.03
41	2	J	13974	0.03
42	1	B	13951	0.04
42	2	K	13951	0.04
43	1	B	14037	0.03
43	2	L	14037	0.03
44	1	B	13962	0.04
44	2	M	13962	0.04
45	1	B	14015	0.03
45	2	N	14015	0.03
46	1	B	14013	0.03
46	2	O	14013	0.03
47	1	B	13971	0.03
47	2	P	13971	0.03
48	1	B	13976	0.03
48	2	Q	13976	0.03
49	1	B	13962	0.04
49	2	R	13962	0.04
50	1	B	14014	0.03
50	2	S	14014	0.03
51	1	B	13984	0.04
51	2	T	13984	0.04
52	1	B	13958	0.04
52	2	U	13958	0.04
53	1	B	14019	0.03
53	2	V	14019	0.03
54	1	B	14007	0.03
54	2	W	14007	0.03
55	1	B	13978	0.04
55	2	X	13978	0.04
56	1	B	13997	0.03
56	2	Y	13997	0.03
57	1	B	14003	0.03
57	2	Z	14003	0.03
58	1	B	13982	0.04
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349	1	M	14060	0.01
349	2	6	14060	0.01
350	1	M	14028	0.03
350	2	7	14028	0.03
351	1	M	13984	0.03
351	2	8	13984	0.03
352	1	N	13996	0.03
352	2	O	13996	0.03
353	1	N	13951	0.03
353	2	P	13951	0.03
354	1	N	13970	0.03
354	2	Q	13970	0.03
355	1	N	14003	0.03
355	2	R	14003	0.03
356	1	N	14008	0.02
356	2	S	14008	0.02
357	1	N	14031	0.02
357	2	T	14031	0.02
358	1	N	14012	0.03
358	2	U	14012	0.03
359	1	N	13966	0.03
359	2	V	13966	0.03
360	1	N	14011	0.03
360	2	W	14011	0.03
361	1	N	14020	0.03
361	2	X	14020	0.03
362	1	N	14040	0.02
362	2	Y	14040	0.02
363	1	N	13988	0.03
363	2	Z	13988	0.03
364	1	N	13972	0.03
364	2	1	13972	0.03
365	1	N	14039	0.02
365	2	2	14039	0.02
366	1	N	13996	0.03
366	2	3	13996	0.03
367	1	N	14015	0.02
367	2	4	14015	0.02
368	1	N	14008	0.03
368	2	5	14008	0.03
369	1	N	14039	0.02
369	2	6	14039	0.02
370	1	N	14049	0.02
370	2	7	14049	0.02
371	1	N	13988	0.03
371	2	8	13988	0.03
372	1	O	14011	0.02
372	2	P	14011	0.02
373	1	O	14034	0.02
373	2	Q	14034	0.02
374	1	O	14007	0.03
374	2	R	14007	0.03
375	1	O	14007	0.03
375	2	S	14007	0.03
376	1	O	14008	0.03
376	2	T	14008	0.03
377	1	O	13993	0.03
377	2	U	13993	0.03
378	1	O	14014	0.02
378	2	V	14014	0.02
379	1	O	13982	0.03
379	2	W	13982	0.03
380	1	O	13997	0.03
380	2	X	13997	0.03
381	1	O	14029	0.03
381	2	Y	14029	0.03
382	1	O	14048	0.03
382	2	Z	14048	0.03
383	1	O	13981	0.03
383	2	1	13981	0.03
384	1	O	14021	0.02
384	2	2	14021	0.02
385	1	O	14054	0.02
385	2	3	14054	0.02
386	1	O	13962	0.04
386	2	4	13962	0.04
387	1	O	14015	0.02
387	2	5	14015	0.02
388	1	O	14020	0.03
388	2	6	14020	0.03
389	1	O	14018	0.03
389	2	7	14018	0.03
390	1	O	14042	0.02
390	2	8	14042	0.02
391	1	P	14005	0.02
391	2	Q	14005	0.02
392	1	P	13956	0.04
392	2	R	13956	0.04
393	1	P	13973	0.03
393	2	S	13973	0.03
394	1	P	13972	0.03
394	2	T	13972	0.03
395	1	P	13973	0.03
395	2	U	13973	0.03
396	1	P	14022	0.02
396	2	V	14022	0.02
397	1	P	13941	0.04
397	2	W	13941	0.04
398	1	P	13990	0.02
398	2	X	13990	0.02
399	1	P	13991	0.03
399	2	Y	13991	0.03
400	1	P	13993	0.03
400	2	Z	13993	0.03
401	1	P	13924	0.04
401	2	1	13924	0.04
402	1	P	13986	0.03
402	2	2	13986	0.03
403	1	P	14033	0.02
403	2	3	14033	0.02
404	1	P	13924	0.04
404	2	4	13924	0.04
405	1	P	13980	0.02
405	2	5	13980	0.02
406	1	P	13984	0.03
406	2	6	13984	0.03
407	1	P	13976	0.03
407	2	7	13976	0.03
408	1	P	14030	0.02
408	2	8	14030	0.02
409	1	Q	13985	0.03
409	2	R	13985	0.03
410	1	Q	13990	0.03
410	2	S	13990	0.03
411	1	Q	13967	0.03
411	2	T	13967	0.03
412	1	Q	13957	0.03
412	2	U	13957	0.03
413	1	Q	14005	0.03
413	2	V	14005	0.03
414	1	Q	13958	0.03
414	2	W	13958	0.03
415	1	Q	13997	0.03
415	2	X	13997	0.03
416	1	Q	14006	0.03
416	2	Y	14006	0.03
417	1	Q	14022	0.03
417	2	Z	14022	0.03
418	1	Q	13953	0.03
418	2	1	13953	0.03
419	1	Q	13999	0.03
419	2	2	13999	0.03
420	1	Q	14037	0.03
420	2	3	14037	0.03
421	1	Q	13939	0.04
421	2	4	13939	0.04
422	1	Q	13980	0.03
422	2	5	13980	0.03
423	1	Q	14000	0.03
423	2	6	14000	0.03
424	1	Q	13981	0.03
424	2	7	13981	0.03
425	1	Q	14012	0.03
425	2	8	14012	0.03
426	1	R	13972	0.03
426	2	S	13972	0.03
427	1	R	14019	0.03
427	2	T	14019	0.03
428	1	R	13996	0.03
428	2	U	13996	0.03
429	1	R	13963	0.04
429	2	V	13963	0.04
430	1	R	14000	0.03
430	2	W	14000	0.03
431	1	R	14029	0.02
431	2	X	14029	0.02
432	1	R	14059	0.02
432	2	Y	14059	0.02
433	1	R	14046	0.02
433	2	Z	14046	0.02
434	1	R	13971	0.03
434	2	1	13971	0.03
435	1	R	14035	0.03
435	2	2	14035	0.03
436	1	R	13985	0.04
436	2	3	13985	0.04
437	1	R	14009	0.03
437	2	4	14009	0.03
438	1	R	14027	0.03
438	2	5	14027	0.03
439	1	R	14054	0.02
439	2	6	14054	0.02
440	1	R	14028	0.03
440	2	7	14028	0.03
441	1	R	13987	0.03
441	2	8	13987	0.03
442	1	S	13978	0.03
442	2	T	13978	0.03
443	1	S	13962	0.03
443	2	U	13962	0.03
444	1	S	13990	0.03
444	2	V	13990	0.03
445	1	S	13969	0.04
445	2	W	13969	0.04
446	1	S	13975	0.03
446	2	X	13975	0.03
447	1	S	14004	0.03
447	2	Y	14004	0.03
448	1	S	14010	0.03
448	2	Z	14010	0.03
449	1	S	13974	0.03
449	2	1	13974	0.03
450	1	S	13985	0.03
450	2	2	13985	0.03
451	1	S	14001	0.03
451	2	3	14001	0.03
452	1	S	13979	0.03
452	2	4	13979	0.03
453	1	S	13964	0.03
453	2	5	13964	0.03
454	1	S	14006	0.03
454	2	6	14006	0.03
455	1	S	14002	0.03
455	2	7	14002	0.03
456	1	S	14007	0.03
456	2	8	14007	0.03
457	1	T	14026	0.03
457	2	U	14026	0.03
458	1	T	13987	0.03
458	2	V	13987	0.03
459	1	T	13998	0.04
459	2	W	13998	0.04
460	1	T	14028	0.03
460	2	X	14028	0.03
461	1	T	14054	0.02
461	2	Y	14054	0.02
462	1	T	13996	0.03
462	2	Z	13996	0.03
463	1	T	13961	0.04
463	2	1	13961	0.04
464	1	T	14044	0.03
464	2	2	14044	0.03
465	1	T	14006	0.03
465	2	3	14006	0.03
466	1	T	13992	0.04
466	2	4	13992	0.04
467	1	T	14033	0.02
467	2	5	14033	0.02
468	1	T	14058	0.02
468	2	6	14058	0.02
469	1	T	14030	0.03
469	2	7	14030	0.03
470	1	T	14006	0.03
470	2	8	14006	0.03
471	1	U	13986	0.03
471	2	V	13986	0.03
472	1	U	13995	0.04
472	2	W	13995	0.04
473	1	U	14021	0.02
473	2	X	14021	0.02
474	1	U	14036	0.02
474	2	Y	14036	0.02
475	1	U	13980	0.03
475	2	Z	13980	0.03
476	1	U	13930	0.04
476	2	1	13930	0.04
477	1	U	14031	0.02
477	2	2	14031	0.02
478	1	U	13992	0.03
478	2	3	13992	0.03
479	1	U	13994	0.03
479	2	4	13994	0.03
480	1	U	14031	0.02
480	2	5	14031	0.02
481	1	U	14038	0.02
481	2	6	14038	0.02
482	1	U	14023	0.03
482	2	7	14023	0.03
483	1	U	14011	0.03
483	2	8	14011	0.03
484	1	V	14003	0.03
484	2	W	14003	0.03
485	1	V	14000	0.03
485	2	X	14000	0.03
486	1	V	13997	0.03
486	2	Y	13997	0.03
487	1	V	14006	0.03
487	2	Z	14006	0.03
488	1	V	13938	0.04
488	2	1	13938	0.04
489	1	V	13987	0.03
489	2	2	13987	0.03
490	1	V	14038	0.02
490	2	3	14038	0.02
491	1	V	13973	0.03
491	2	4	13973	0.03
492	1	V	13998	0.03
492	2	5	13998	0.03
493	1	V	13998	0.03
493	2	6	13998	0.03
494	1	V	13995	0.03
494	2	7	13995	0.03
495	1	V	14069	0.01
495	2	8	14069	0.01
496	1	W	13988	0.03
496	2	X	13988	0.03
497	1	W	14008	0.03
497	2	Y	14008	0.03
498	1	W	13970	0.04
498	2	Z	13970	0.04
499	1	W	13934	0.04
499	2	1	13934	0.04
500	1	W	14003	0.03
500	2	2	14003	0.03
501	1	W	13963	0.04
501	2	3	13963	0.04
502	1	W	14031	0.03
502	2	4	14031	0.03
503	1	W	14023	0.03
503	2	5	14023	0.03
504	1	W	14014	0.03
504	2	6	14014	0.03
505	1	W	14062	0.03
505	2	7	14062	0.03
506	1	W	14011	0.03
506	2	8	14011	0.03
507	1	X	14051	0.02
507	2	Y	14051	0.02
508	1	X	14009	0.03
508	2	Z	14009	0.03
509	1	X	13935	0.03
509	2	1	13935	0.03
510	1	X	14043	0.02
510	2	2	14043	0.02
511	1	X	14027	0.03
511	2	3	14027	0.03
512	1	X	13992	0.03
512	2	4	13992	0.03
513	1	X	14027	0.02
513	2	5	14027	0.02
514	1	X	14054	0.02
514	2	6	14054	0.02
515	1	X	14024	0.03
515	2	7	14024	0.03
516	1	X	14003	0.03
516	2	8	14003	0.03
517	1	Y	14036	0.02
517	2	Z	14036	0.02
518	1	Y	13963	0.03
518	2	1	13963	0.03
519	1	Y	14077	0.01
519	2	2	14077	0.01
520	1	Y	14023	0.03
520	2	3	14023	0.03
521	1	Y	14033	0.03
521	2	4	14033	0.03
522	1	Y	14048	0.02
522	2	5	14048	0.02
523	1	Y	14091	0
523	2	6	14091	0
524	1	Y	14046	0.03
524	2	7	14046	0.03
525	1	Y	14027	0.03
525	2	8	14027	0.03
526	1	Z	14014	0.02
526	2	1	14014	0.02
527	1	Z	14014	0.03
527	2	2	14014	0.03
528	1	Z	14032	0.03
528	2	3	14032	0.03
529	1	Z	13977	0.04
529	2	4	13977	0.04
530	1	Z	14006	0.03
530	2	5	14006	0.03
531	1	Z	14033	0.02
531	2	6	14033	0.02
532	1	Z	14013	0.03
532	2	7	14013	0.03
533	1	Z	14027	0.03
533	2	8	14027	0.03
534	1	1	13946	0.04
534	2	2	13946	0.04
535	1	1	13962	0.04
535	2	3	13962	0.04
536	1	1	13967	0.03
536	2	4	13967	0.03
537	1	1	13965	0.03
537	2	5	13965	0.03
538	1	1	13959	0.03
538	2	6	13959	0.03
539	1	1	13973	0.03
539	2	7	13973	0.03
540	1	1	13958	0.04
540	2	8	13958	0.04
541	1	2	14024	0.03
541	2	3	14024	0.03
542	1	2	14010	0.03
542	2	4	14010	0.03
543	1	2	14041	0.02
543	2	5	14041	0.02
544	1	2	14072	0.01
544	2	6	14072	0.01
545	1	2	14040	0.03
545	2	7	14040	0.03
546	1	2	14019	0.03
546	2	8	14019	0.03
547	1	3	13958	0.04
547	2	4	13958	0.04
548	1	3	13997	0.03
548	2	5	13997	0.03
549	1	3	14019	0.03
549	2	6	14019	0.03
550	1	3	14002	0.03
550	2	7	14002	0.03
551	1	3	14041	0.02
551	2	8	14041	0.02
552	1	4	13985	0.03
552	2	5	13985	0.03
553	1	4	14028	0.03
553	2	6	14028	0.03
554	1	4	14026	0.03
554	2	7	14026	0.03
555	1	4	13994	0.03
555	2	8	13994	0.03
556	1	5	14049	0.02
556	2	6	14049	0.02
557	1	5	14055	0.03
557	2	7	14055	0.03
558	1	5	14018	0.02
558	2	8	14018	0.02
559	1	6	14046	0.03
559	2	7	14046	0.03
560	1	6	14019	0.03
560	2	8	14019	0.03
561	1	7	14009	0.03
561	2	8	14009	0.03

LS refinement shell

Resolution: 2.896→2.971 Å / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.399	862	-
Rwork	0.356	16559	-
obs	-	-	96.43 %

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	2.9116	0.7361	-0.5108	1.5569	-0.7241	3.142	0.1603	-0.2546	-0.0298	0.1016	-0.1564	0.0324	0.2271	0.1498	-0.0039	0.2636	-0.0549	0.0273	0.1855	-0.1025	0.0692	209.759	49.4771	94.0046
2	2.5841	0.7619	-0.7675	1.2942	-0.6924	3.7325	-0.0371	0.486	0.1635	-0.1754	0.1445	-0.124	0.1309	0.0356	-0.1074	0.236	-0.0758	-0.0183	0.2414	0.0536	0.1582	213.0786	58.0486	62.9247
3	1.747	0.608	0.4925	3.5336	-1.5886	3.6188	0.1191	-0.0427	-0.1022	0.4043	-0.2051	0.0099	0.1095	0.219	0.086	0.3318	-0.102	0.0621	0.1598	-0.0578	0.045	188.8818	23.362	91.0917
4	1.3231	0.554	0.5568	3.2281	-1.4717	3.9233	-0.0048	0.1017	0.2181	-0.1194	0.1423	0.1752	0.1834	0.183	-0.1375	0.1682	0.0007	-0.055	0.0663	-0.0209	0.1899	184.4948	40.3875	63.9306
5	2.974	-1.4673	1.1621	3.5063	-0.2184	2.206	-0.2327	0.0149	-0.0263	0.5323	0.172	-0.2063	0.2646	0.2157	0.0607	0.441	0.0002	0.034	0.0913	-0.0276	0.0388	189.0601	-7.897	78.4563
6	1.8081	-0.8365	0.3085	2.6005	-0.5934	3.3546	-0.0284	0.1555	0.21	0.0535	-0.0948	-0.0592	-0.0477	0.2078	0.1232	0.0961	-0.0305	-0.0096	0.1455	-0.0175	0.1161	172.8766	9.4851	56.6846
7	3.8737	-1.0659	0.5559	1.9131	0.1513	2.1971	-0.2382	-0.1088	0.244	0.0512	0.0727	-0.2509	0.0852	0.2208	0.1655	0.3023	0.0687	0.0389	0.1188	0.0444	0.1294	206.6986	-27.8145	57.4961
8	3.318	-1.5916	0.0992	2.4186	-0.3076	3.0626	0.0664	0.3101	-0.0162	0.0098	-0.2008	0.1907	-0.0318	-0.2207	0.1344	0.0674	-0.0746	0.0409	0.2963	-0.1215	0.124	180.243	-19.5741	40.9441
9	3.2443	0.543	-0.1753	1.7779	-0.0051	2.0798	-0.0688	-0.4619	-0.0864	0.0184	-0.1325	-0.1635	0.0362	0.1204	0.2013	0.1432	0.0824	0.0369	0.2178	0.06	0.0958	229.4955	-27.3406	32.8112
10	3.5411	0.2936	0.5041	1.1108	-0.6186	2.3796	-0.2139	0.1062	0.0241	0.0938	0.0703	0.2148	0.0771	-0.2675	0.1435	0.1945	-0.106	0.0886	0.1383	-0.109	0.1659	201.0907	-32.1463	17.7947
11	2.0699	1.0992	0.2187	2.6883	0.2057	2.6985	0.0711	-0.0549	0.0049	0.1724	-0.1056	-0.2163	-0.1124	0.0462	0.0345	0.025	-0.0175	-0.0412	0.1169	0.0368	0.1033	243.5383	-5.327	11.6599
12	3.1426	0.9619	0.7466	2.5125	-0.4118	1.7569	-0.2699	0.1191	-0.182	-0.2378	0.166	0.142	0.2122	-0.1468	0.1039	0.1847	-0.0791	0.0245	0.1185	-0.0644	0.0934	221.1557	-20.2403	-6.3107
13	1.5368	0.2602	1.0748	3.7396	0.7953	3.0486	-0.0143	-0.1619	0.2794	0.1613	-0.029	0.0867	-0.0297	-0.1832	0.0433	0.0406	-0.0072	-0.0513	0.0616	-0.0305	0.1663	237.8172	26.6029	3.0684
14	1.8724	0.1203	0.4617	3.3673	0.8232	1.9592	-0.0639	0.023	-0.0822	-0.5251	-0.1027	0.3346	-0.0002	-0.1961	0.1666	0.2201	0.038	-0.1074	0.1225	-0.0557	0.0818	225.4308	9.5726	-21.4507
15	2.0132	-0.8694	-0.5678	2.1145	0.5447	4.2533	-0.0729	-0.361	0.2305	0.1529	0.278	-0.0852	0.2359	-0.0165	-0.205	0.0582	0.0445	-0.0991	0.1166	-0.1177	0.2388	213.4859	49.3118	7.526
16	2.3487	-0.8144	-0.5188	2.8394	1.882	4.2666	0.2013	0.2635	-0.0512	-0.2177	-0.1268	-0.1346	0.151	-0.426	-0.0745	0.1134	0.0197	-0.0349	0.2311	0.0634	0.0916	210.1912	39.6298	-23.1437
17	2.5079	-0.3121	-0.3683	1.4031	-0.477	3.689	0.0419	-0.1248	0.0201	0.0664	-0.0897	0.1034	0.3282	0.1073	0.0479	0.0761	-0.0245	-0.0339	0.1381	-0.0454	0.1286	180.89	51.625	16.1616
18	3.0075	-0.0995	-0.9329	1.3478	0.6697	4.3367	0.1208	0.7889	0.1928	-0.1508	-0.0173	-0.0681	0.1159	-0.2662	-0.1036	0.0694	0.0007	-0.0579	0.3914	0.1921	0.2042	181.2508	55.5476	-15.8438
19	1.9581	0.3897	0.796	2.2527	-2.0013	4.4513	0.1597	0.0592	-0.0795	0.2283	-0.1295	0.2826	0.1226	0.009	-0.0303	0.0949	-0.0739	0.0366	0.1718	-0.0857	0.1675	152.4198	33.5623	19.4905
20	1.9939	0.7688	0.5888	3.61	-2.3944	3.906	0.0017	0.2274	0.2868	-0.3964	0.1184	0.3154	0.2163	0.0412	-0.1201	0.1108	-0.007	-0.1495	0.1209	0.0213	0.3438	148.9834	49.0621	-8.626
21	1.8929	-0.1196	0.7124	3.9372	-0.1581	1.7438	0.1079	-0.0726	-0.0485	0.6473	-0.2417	-0.2568	0.1657	-0.0258	0.1338	0.2987	-0.2107	-0.1441	0.2376	0.0554	0.1937	139.7357	3.4455	11.8389
22	1.4468	-0.299	0.9862	3.225	-0.0184	2.9128	-0.0056	-0.0059	0.3441	-0.0407	-0.1734	-0.056	-0.0729	0.1238	0.1789	0.0467	-0.0071	-0.1109	0.1333	-0.0121	0.3658	127.009	23.5637	-10.1012
23	2.3006	-0.6984	1.3258	2.5537	0.0217	2.1286	-0.0135	0.0956	0.0625	0.0406	-0.1869	-0.5796	0.0267	0.2684	0.2004	0.062	-0.0235	-0.021	0.2098	0.1582	0.233	147.2957	-22.788	-7.7033
24	1.9887	-1.1805	0.2292	3.4472	-0.1121	2.1041	0.1606	0.2734	0.117	-0.3087	-0.3097	0.084	-0.1549	0.0482	0.1491	0.0446	0.0299	-0.0226	0.2558	-0.0289	0.1311	124.5412	-6.8935	-24.3041
25	5.9884	-0.3659	0.1871	1.0175	0.2755	2.7378	-0.2928	-0.4801	-0.3107	-0.0385	0.0489	-0.1381	0.0324	0.402	0.244	0.1495	0.1296	0.1031	0.3421	0.1523	0.3591	168.6193	-30.0187	-32.7396
26	5.5276	-1.0451	0.348	1.18	-0.1993	2.9773	-0.1515	0.6246	-0.3911	0.0139	-0.0845	0.0749	-0.0643	-0.2562	0.2359	0.0911	-0.0891	0.0754	0.3793	-0.1471	0.277	139.9593	-26.5393	-47.2091
27	3.6846	1.5341	0.5546	3.0062	0.2288	3.0033	0.1113	-0.451	-0.0702	0.1714	-0.3525	-0.3768	-0.2399	0.2177	0.2412	0.0849	-0.0181	0.069	0.4057	0.114	0.3117	188.0628	-14.5342	-55.4378
28	4.3812	1.5754	0.448	2.443	-0.2737	2.1493	-0.3921	0.2493	0.2204	-0.2672	0.1623	0.2881	0.0549	-0.3904	0.2298	0.2799	-0.0761	0.0558	0.3133	-0.1153	0.2743	162.4747	-24.6768	-72.323
29	1.8617	1.0407	0.7485	3.967	0.8311	2.7137	0.013	-0.2776	0.2766	0.2505	-0.2819	0.1391	-0.1678	-0.2651	0.2689	0.1662	-0.0186	0.002	0.2703	-0.0497	0.3049	192.6195	15.654	-69.8246
30	2.3515	1.2787	1.0108	3.7258	0.4692	2.1385	-0.1106	-0.0395	-0.0165	-0.6223	0.0045	0.4392	0.0928	-0.259	0.1061	0.414	0.0457	0.0064	0.2141	-0.0765	0.2235	177.686	-2.1485	-92.3377
31	1.7722	-1.5183	0.0132	4.5155	2.5897	4.0548	0.0038	-0.2161	0.4552	0.4058	0.3452	-0.7269	0.2167	0.0944	-0.3491	0.2872	0.0521	-0.1402	0.2084	-0.1307	0.5012	177.1243	45.1738	-74.6753
32	1.8276	-1.1457	0.2393	4.0401	2.1256	3.8744	0.3143	0.1658	-0.0383	-0.6686	-0.2836	-0.3386	-0.1439	-0.1877	-0.0307	0.4375	0.1705	0.1456	0.3179	0.0164	0.2522	174.1424	29.6835	-102.9385
33	2.9496	-0.3234	-0.9007	1.3861	-0.5836	3.6282	-0.0385	-0.4615	0.1358	0.0964	0.1173	-0.0249	0.2424	0.1101	-0.0787	0.2266	0.0247	-0.0235	0.2837	-0.1522	0.2133	146.372	58.6467	-72.1758
34	2.9925	-0.2259	-0.5036	1.0734	0.2089	3.3784	0.0125	0.3685	-0.0538	-0.1248	-0.1423	-0.1385	0.511	-0.0957	0.1298	0.3059	0.0127	0.1076	0.3011	0.0483	0.1707	150.4592	53.546	-103.8639

Refinement TLS group

ID	Refine-ID	Refine TLS-ID	Auth asym-ID	Auth seq-ID
1	X-RAY DIFFRACTION	1	A	1 - 241
2	X-RAY DIFFRACTION	2	B	1 - 241
3	X-RAY DIFFRACTION	3	C	1 - 241
4	X-RAY DIFFRACTION	4	D	1 - 241
5	X-RAY DIFFRACTION	5	E	1 - 241
6	X-RAY DIFFRACTION	6	F	1 - 241
7	X-RAY DIFFRACTION	7	G	1 - 241
8	X-RAY DIFFRACTION	8	H	1 - 241
9	X-RAY DIFFRACTION	9	I	1 - 241
10	X-RAY DIFFRACTION	10	J	1 - 241
11	X-RAY DIFFRACTION	11	K	1 - 241
12	X-RAY DIFFRACTION	12	L	1 - 241
13	X-RAY DIFFRACTION	13	M	1 - 241
14	X-RAY DIFFRACTION	14	N	1 - 241
15	X-RAY DIFFRACTION	15	O	1 - 241
16	X-RAY DIFFRACTION	16	P	1 - 241
17	X-RAY DIFFRACTION	17	Q	1 - 241
18	X-RAY DIFFRACTION	18	R	1 - 241
19	X-RAY DIFFRACTION	19	S	1 - 241
20	X-RAY DIFFRACTION	20	T	1 - 241
21	X-RAY DIFFRACTION	21	U	1 - 241
22	X-RAY DIFFRACTION	22	V	1 - 241
23	X-RAY DIFFRACTION	23	W	1 - 241
24	X-RAY DIFFRACTION	24	X	1 - 241
25	X-RAY DIFFRACTION	25	Y	1 - 241
26	X-RAY DIFFRACTION	26	Z	1 - 241
27	X-RAY DIFFRACTION	27	1	1 - 241
28	X-RAY DIFFRACTION	28	2	1 - 241
29	X-RAY DIFFRACTION	29	3	1 - 241
30	X-RAY DIFFRACTION	30	4	1 - 241
31	X-RAY DIFFRACTION	31	5	1 - 241
32	X-RAY DIFFRACTION	32	6	1 - 241
33	X-RAY DIFFRACTION	33	7	1 - 241
34	X-RAY DIFFRACTION	34	8	1 - 241