PDB-9mr9: Crystal structure of AU-15330 in complex with the bromodomain of ...

Basic information

• Entry: Database: PDB / ID: 9mr9
• Title: Crystal structure of AU-15330 in complex with the bromodomain of human BRM (SMARCA2) and pVHL:ElonginC:ElonginB

Components

• Elongin-B
• Elongin-C
• Isoform Short of Probable global transcription activator SNF2L2
• von Hippel-Lindau disease tumor suppressor

• Keywords: TRANSCRIPTION / SMARCA2 / VHL / PROTAC / ternary complex

Function / homology

Function:

regulation of cellular response to hypoxia / bBAF complex / npBAF complex / nBAF complex / brahma complex / nucleosome array spacer activity / RHOBTB3 ATPase cycle / negative regulation of receptor signaling pathway via JAK-STAT / GBAF complex / regulation of G0 to G1 transition / transcription elongation factor activity / intermediate filament cytoskeleton / target-directed miRNA degradation / elongin complex / regulation of nucleotide-excision repair / Replication of the SARS-CoV-1 genome / VCB complex / Cul5-RING ubiquitin ligase complex / SWI/SNF complex / regulation of mitotic metaphase/anaphase transition / Cul2-RING ubiquitin ligase complex / positive regulation of T cell differentiation / intracellular membraneless organelle / positive regulation of double-strand break repair / SUMOylation of ubiquitinylation proteins / RUNX1 interacts with co-factors whose precise effect on RUNX1 targets is not known / positive regulation of stem cell population maintenance / Regulation of MITF-M-dependent genes involved in pigmentation / regulation of G1/S transition of mitotic cell cycle / Pausing and recovery of Tat-mediated HIV elongation / Tat-mediated HIV elongation arrest and recovery / negative regulation of transcription elongation by RNA polymerase II / HIV elongation arrest and recovery / Pausing and recovery of HIV elongation / negative regulation of cell differentiation / spermatid development / ATP-dependent activity, acting on DNA / positive regulation of myoblast differentiation / Tat-mediated elongation of the HIV-1 transcript / negative regulation of signal transduction / Formation of HIV-1 elongation complex containing HIV-1 Tat / ubiquitin-like ligase-substrate adaptor activity / Formation of HIV elongation complex in the absence of HIV Tat / RNA Polymerase II Transcription Elongation / Formation of RNA Pol II elongation complex / negative regulation of TORC1 signaling / RNA Polymerase II Pre-transcription Events / negative regulation of autophagy / protein serine/threonine kinase binding / transcription corepressor binding / TP53 Regulates Transcription of DNA Repair Genes / transcription initiation at RNA polymerase II promoter / Regulation of endogenous retroelements by Piwi-interacting RNAs (piRNAs) / positive regulation of cell differentiation / transcription elongation by RNA polymerase II / Vif-mediated degradation of APOBEC3G / helicase activity / negative regulation of cell growth / Inactivation of CSF3 (G-CSF) signaling / Oxygen-dependent proline hydroxylation of Hypoxia-inducible Factor Alpha / Evasion by RSV of host interferon responses / Hydrolases; Acting on acid anhydrides; Acting on acid anhydrides to facilitate cellular and subcellular movement / Regulation of expression of SLITs and ROBOs / RMTs methylate histone arginines / cell morphogenesis / ubiquitin-protein transferase activity / transcription corepressor activity / Antigen processing: Ubiquitination & Proteasome degradation / positive regulation of proteasomal ubiquitin-dependent protein catabolic process / nervous system development / Neddylation / microtubule cytoskeleton / regulation of gene expression / protein-containing complex assembly / Replication of the SARS-CoV-2 genome / ubiquitin-dependent protein catabolic process / protein-macromolecule adaptor activity / histone binding / molecular adaptor activity / cellular response to hypoxia / DNA-binding transcription factor binding / amyloid fibril formation / proteasome-mediated ubiquitin-dependent protein catabolic process / transcription coactivator activity / hydrolase activity / transcription cis-regulatory region binding / protein stabilization / protein ubiquitination / cilium / chromatin remodeling / negative regulation of cell population proliferation / negative regulation of gene expression / negative regulation of DNA-templated transcription / intracellular membrane-bounded organelle / positive regulation of cell population proliferation / ubiquitin protein ligase binding / chromatin binding / regulation of DNA-templated transcription / regulation of transcription by RNA polymerase II / negative regulation of apoptotic process

Domain/homology:

BRK domain / BRK domain / BRK domain superfamily / domain in transcription and CHROMO domain helicases / Glutamine-Leucine-Glutamine, QLQ / QLQ / QLQ domain profile. / QLQ / Snf2-ATP coupling, chromatin remodelling complex / Snf2, ATP coupling domain / Snf2-ATP coupling, chromatin remodelling complex / domain in helicases and associated with SANT domains / von Hippel-Lindau disease tumour suppressor, beta/alpha domain / von Hippel-Lindau disease tumour suppressor, alpha domain / von Hippel-Lindau disease tumour suppressor, beta domain / VHL superfamily / von Hippel-Lindau disease tumour suppressor, alpha domain superfamily / von Hippel-Lindau disease tumour suppressor, beta domain superfamily / VHL beta domain / VHL box domain / HSA domain / Helicase/SANT-associated domain / HSA domain profile. / Elongin-C / Elongin B / S-phase kinase-associated protein 1-like / SKP1 component, POZ domain / Skp1 family, tetramerisation domain / Found in Skp1 protein family / : / SNF2-like, N-terminal domain superfamily / SNF2, N-terminal / SNF2-related domain / SKP1/BTB/POZ domain superfamily / Helicase conserved C-terminal domain / Bromodomain, conserved site / Bromodomain signature. / Bromodomain / bromo domain / Bromodomain / Bromodomain (BrD) profile. / Bromodomain-like superfamily / Ubiquitin family / Ubiquitin homologues / Ubiquitin domain profile. / Ubiquitin-like domain / helicase superfamily c-terminal domain / Superfamilies 1 and 2 helicase C-terminal domain profile. / Superfamilies 1 and 2 helicase ATP-binding type-1 domain profile. / DEAD-like helicases superfamily / Helicase, C-terminal / Helicase superfamily 1/2, ATP-binding domain / Ubiquitin-like domain superfamily / P-loop containing nucleoside triphosphate hydrolase

Component:

: / von Hippel-Lindau disease tumor suppressor / SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2 / Elongin-C / Elongin-B

• Biological species: Homo sapiens (human)
• Method: X-RAY DIFFRACTION / SYNCHROTRON / MOLECULAR REPLACEMENT / Resolution: 3.3 Å
• Authors: Wang, M. / Xu, C.

Funding support

1items

Organization	Grant number	Country
Not funded

• Citation: Journal: Cancer Res. / Year: 2025; Title: PRT3789 is a First-in-Human SMARCA2-Selective Degrader that Induces Synthetic Lethality in SMARCA4-Mutated Cancers.; Authors: Hulse, M. / Wang, M. / Xu, C. / Carter, J. / Agarwal, A. / Lu, L. / Pitis, P. / Bhagwat, N. / Rager, J. / Kurian, J. / Basch, C. / Sivakumar, M. / Burtell, J. / Mondal, A. / Grego, A. / Moore, A. / Bachner, C. / Vykuntam, K. / Reichelderfer, A. / Park, J. / Cote, J. / Cowart, M. / Osinubi, O.P. / Bigot, L. / Da Silva, A. / Nobre, C. / Meteau, M. / Soares, M. / Tang, H.Y. / Bersch, K. / Dai, C. / Cao, G. / Shen, B. / Emm, T. / Ruepp, S. / Xavier, J. / Tankersley, C. / Heiser, D. / Lee, S.H. / Geeganage, S. / Ruggeri, B. / Lin, H. / Novotny, W. / Huang, J. / Vaddi, K. / Combs, A. / Scherle, P. / Ito, K.

History

Deposition	Jan 7, 2025	Deposition site: RCSB / Processing site: RCSB
Revision 1.0	Oct 8, 2025	Provider: repository / Type: Initial release

Assembly

Deposited unit

A: Isoform Short of Probable global transcription activator SNF2L2

B: von Hippel-Lindau disease tumor suppressor

C: Elongin-C

D: Elongin-B

E: Isoform Short of Probable global transcription activator SNF2L2

F: von Hippel-Lindau disease tumor suppressor

G: Elongin-C

H: Elongin-B

I: Isoform Short of Probable global transcription activator SNF2L2

J: von Hippel-Lindau disease tumor suppressor

K: Elongin-C

L: Elongin-B

M: Isoform Short of Probable global transcription activator SNF2L2

N: von Hippel-Lindau disease tumor suppressor

O: Elongin-C

P: Elongin-B

Q: Isoform Short of Probable global transcription activator SNF2L2

R: von Hippel-Lindau disease tumor suppressor

S: Elongin-C

T: Elongin-B

U: Isoform Short of Probable global transcription activator SNF2L2

V: von Hippel-Lindau disease tumor suppressor

W: Elongin-C

X: Elongin-B

Y: Isoform Short of Probable global transcription activator SNF2L2

Z: von Hippel-Lindau disease tumor suppressor

a: Elongin-C

b: Elongin-B

c: Isoform Short of Probable global transcription activator SNF2L2

d: von Hippel-Lindau disease tumor suppressor

e: Elongin-C

f: Elongin-B

hetero molecules

Summary:

• 450 kDa, 32 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	450,163	47
Polymers	443,651	32
Non-polymers	6,512	15
Water	1,928	107

1

A: Isoform Short of Probable global transcription activator SNF2L2

B: von Hippel-Lindau disease tumor suppressor

C: Elongin-C

D: Elongin-B

hetero molecules

Summary:

• defined by author
• Evidence: gel filtration
• 56.3 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,274	6
Polymers	55,456	4
Non-polymers	818	2
Water	72	4

Symmetry operations:

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

2

E: Isoform Short of Probable global transcription activator SNF2L2

F: von Hippel-Lindau disease tumor suppressor

G: Elongin-C

H: Elongin-B

hetero molecules

Summary:

• defined by author
• 56.3 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,336	7
Polymers	55,456	4
Non-polymers	880	3
Water	72	4

Symmetry operations:

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

3

I: Isoform Short of Probable global transcription activator SNF2L2

J: von Hippel-Lindau disease tumor suppressor

K: Elongin-C

L: Elongin-B

hetero molecules

Summary:

• defined by author
• 56.4 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,366	7
Polymers	55,456	4
Non-polymers	910	3
Water	72	4

Symmetry operations:

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

4

M: Isoform Short of Probable global transcription activator SNF2L2

N: von Hippel-Lindau disease tumor suppressor

O: Elongin-C

P: Elongin-B

hetero molecules

Summary:

• defined by author
• 56.2 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,212	5
Polymers	55,456	4
Non-polymers	756	1
Water	72	4

Symmetry operations:

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

5

Q: Isoform Short of Probable global transcription activator SNF2L2

R: von Hippel-Lindau disease tumor suppressor

S: Elongin-C

T: Elongin-B

hetero molecules

Summary:

• defined by author
• 56.3 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,274	6
Polymers	55,456	4
Non-polymers	818	2
Water	72	4

Symmetry operations:

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

6

U: Isoform Short of Probable global transcription activator SNF2L2

V: von Hippel-Lindau disease tumor suppressor

W: Elongin-C

X: Elongin-B

hetero molecules

Summary:

• defined by author
• 56.2 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,212	5
Polymers	55,456	4
Non-polymers	756	1
Water	72	4

Symmetry operations:

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

7

Y: Isoform Short of Probable global transcription activator SNF2L2

Z: von Hippel-Lindau disease tumor suppressor

a: Elongin-C

b: Elongin-B

hetero molecules

Summary:

• defined by author
• 56.2 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,212	5
Polymers	55,456	4
Non-polymers	756	1
Water	54	3

Symmetry operations:

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

8

c: Isoform Short of Probable global transcription activator SNF2L2

d: von Hippel-Lindau disease tumor suppressor

e: Elongin-C

f: Elongin-B

hetero molecules

Summary:

• defined by author
• 56.3 kDa, 4 polymers

Component details:

	Theoretical mass	Number of molelcules
Total (without water)	56,274	6
Polymers	55,456	4
Non-polymers	818	2
Water	72	4

Symmetry operations:

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

Unit cell

Length a, b, c (Å)	56.950, 298.503, 142.988
Angle α, β, γ (deg.)	90.000, 90.000, 90.000
Int Tables number	4
Space group name H-M	P1211

Noncrystallographic symmetry (NCS)

NCS domain:

ID	Ens-ID	Details
1	1	A
2	1	E
1	2	A
2	2	I
1	3	A
2	3	M
1	4	A
2	4	Q
1	5	A
2	5	U
1	6	A
2	6	Y
1	7	A
2	7	c
1	8	B
2	8	F
1	9	B
2	9	J
1	10	B
2	10	N
1	11	B
2	11	R
1	12	B
2	12	V
1	13	B
2	13	Z
1	14	B
2	14	d
1	15	C
2	15	G
1	16	C
2	16	K
1	17	C
2	17	O
1	18	C
2	18	S
1	19	C
2	19	W
1	20	C
2	20	a
1	21	C
2	21	e
1	22	D
2	22	H
1	23	D
2	23	L
1	24	D
2	24	P
1	25	D
2	25	T
1	26	D
2	26	X
1	27	D
2	27	b
1	28	D
2	28	f
1	29	E
2	29	I
1	30	E
2	30	M
1	31	E
2	31	Q
1	32	E
2	32	U
1	33	E
2	33	Y
1	34	E
2	34	c
1	35	F
2	35	J
1	36	F
2	36	N
1	37	F
2	37	R
1	38	F
2	38	V
1	39	F
2	39	Z
1	40	F
2	40	d
1	41	G
2	41	K
1	42	G
2	42	O
1	43	G
2	43	S
1	44	G
2	44	W
1	45	G
2	45	a
1	46	G
2	46	e
1	47	H
2	47	L
1	48	H
2	48	P
1	49	H
2	49	T
1	50	H
2	50	X
1	51	H
2	51	b
1	52	H
2	52	f
1	53	I
2	53	M
1	54	I
2	54	Q
1	55	I
2	55	U
1	56	I
2	56	Y
1	57	I
2	57	c
1	58	J
2	58	N
1	59	J
2	59	R
1	60	J
2	60	V
1	61	J
2	61	Z
1	62	J
2	62	d
1	63	K
2	63	O
1	64	K
2	64	S
1	65	K
2	65	W
1	66	K
2	66	a
1	67	K
2	67	e
1	68	L
2	68	P
1	69	L
2	69	T
1	70	L
2	70	X
1	71	L
2	71	b
1	72	L
2	72	f
1	73	M
2	73	Q
1	74	M
2	74	U
1	75	M
2	75	Y
1	76	M
2	76	c
1	77	N
2	77	R
1	78	N
2	78	V
1	79	N
2	79	Z
1	80	N
2	80	d
1	81	O
2	81	S
1	82	O
2	82	W
1	83	O
2	83	a
1	84	O
2	84	e
1	85	P
2	85	T
1	86	P
2	86	X
1	87	P
2	87	b
1	88	P
2	88	f
1	89	Q
2	89	U
1	90	Q
2	90	Y
1	91	Q
2	91	c
1	92	R
2	92	V
1	93	R
2	93	Z
1	94	R
2	94	d
1	95	S
2	95	W
1	96	S
2	96	a
1	97	S
2	97	e
1	98	T
2	98	X
1	99	T
2	99	b
1	100	T
2	100	f
1	101	U
2	101	Y
1	102	U
2	102	c
1	103	V
2	103	Z
1	104	V
2	104	d
1	105	W
2	105	a
1	106	W
2	106	e
1	107	X
2	107	b
1	108	X
2	108	f
1	109	Y
2	109	c
1	110	Z
2	110	d
1	111	a
2	111	e
1	112	b
2	112	f

NCS domain segments:

Component-ID: _ / Refine code: _

Dom-ID	Ens-ID	Beg auth comp-ID	Beg label comp-ID	End auth comp-ID	End label comp-ID	Auth asym-ID	Label asym-ID	Auth seq-ID	Label seq-ID
1	1	LEU	LEU	LYS	LYS	A	A	1376 - 1490	5 - 119
2	1	LEU	LEU	LYS	LYS	E	E	1376 - 1490	5 - 119
1	2	LEU	LEU	LYS	LYS	A	A	1376 - 1490	5 - 119
2	2	LEU	LEU	LYS	LYS	I	I	1376 - 1490	5 - 119
1	3	LEU	LEU	LYS	LYS	A	A	1376 - 1490	5 - 119
2	3	LEU	LEU	LYS	LYS	M	M	1376 - 1490	5 - 119
1	4	LEU	LEU	LYS	LYS	A	A	1376 - 1490	5 - 119
2	4	LEU	LEU	LYS	LYS	Q	Q	1376 - 1490	5 - 119
1	5	LEU	LEU	LYS	LYS	A	A	1376 - 1490	5 - 119
2	5	LEU	LEU	LYS	LYS	U	U	1376 - 1490	5 - 119
1	6	LEU	LEU	LYS	LYS	A	A	1376 - 1490	5 - 119
2	6	LEU	LEU	LYS	LYS	Y	Y	1376 - 1490	5 - 119
1	7	LEU	LEU	LYS	LYS	A	A	1376 - 1490	5 - 119
2	7	LEU	LEU	LYS	LYS	c	CA	1376 - 1490	5 - 119
1	8	ARG	ARG	GLN	GLN	B	B	60 - 209	8 - 157
2	8	ARG	ARG	GLN	GLN	F	F	60 - 209	8 - 157
1	9	ARG	ARG	GLN	GLN	B	B	60 - 209	8 - 157
2	9	ARG	ARG	GLN	GLN	J	J	60 - 209	8 - 157
1	10	ARG	ARG	GLN	GLN	B	B	60 - 209	8 - 157
2	10	ARG	ARG	GLN	GLN	N	N	60 - 209	8 - 157
1	11	ARG	ARG	GLN	GLN	B	B	60 - 209	8 - 157
2	11	ARG	ARG	GLN	GLN	R	R	60 - 209	8 - 157
1	12	ARG	ARG	GLN	GLN	B	B	60 - 209	8 - 157
2	12	ARG	ARG	GLN	GLN	V	V	60 - 209	8 - 157
1	13	ARG	ARG	GLN	GLN	B	B	60 - 209	8 - 157
2	13	ARG	ARG	GLN	GLN	Z	Z	60 - 209	8 - 157
1	14	ARG	ARG	GLN	GLN	B	B	60 - 209	8 - 157
2	14	ARG	ARG	GLN	GLN	d	DA	60 - 209	8 - 157
1	15	MET	MET	CYS	CYS	C	C	17 - 112	1 - 96
2	15	MET	MET	CYS	CYS	G	G	17 - 112	1 - 96
1	16	MET	MET	CYS	CYS	C	C	17 - 112	1 - 96
2	16	MET	MET	CYS	CYS	K	K	17 - 112	1 - 96
1	17	MET	MET	CYS	CYS	C	C	17 - 112	1 - 96
2	17	MET	MET	CYS	CYS	O	O	17 - 112	1 - 96
1	18	MET	MET	CYS	CYS	C	C	17 - 112	1 - 96
2	18	MET	MET	CYS	CYS	S	S	17 - 112	1 - 96
1	19	MET	MET	CYS	CYS	C	C	17 - 112	1 - 96
2	19	MET	MET	CYS	CYS	W	W	17 - 112	1 - 96
1	20	MET	MET	CYS	CYS	C	C	17 - 112	1 - 96
2	20	MET	MET	CYS	CYS	a	AA	17 - 112	1 - 96
1	21	MET	MET	CYS	CYS	C	C	17 - 112	1 - 96
2	21	MET	MET	CYS	CYS	e	EA	17 - 112	1 - 96
1	22	MET	MET	LYS	LYS	D	D	1 - 104	1 - 104
2	22	MET	MET	LYS	LYS	H	H	1 - 104	1 - 104
1	23	MET	MET	LYS	LYS	D	D	1 - 104	1 - 104
2	23	MET	MET	LYS	LYS	L	L	1 - 104	1 - 104
1	24	MET	MET	LYS	LYS	D	D	1 - 104	1 - 104
2	24	MET	MET	LYS	LYS	P	P	1 - 104	1 - 104
1	25	MET	MET	LYS	LYS	D	D	1 - 104	1 - 104
2	25	MET	MET	LYS	LYS	T	T	1 - 104	1 - 104
1	26	MET	MET	LYS	LYS	D	D	1 - 104	1 - 104
2	26	MET	MET	LYS	LYS	X	X	1 - 104	1 - 104
1	27	MET	MET	LYS	LYS	D	D	1 - 104	1 - 104
2	27	MET	MET	LYS	LYS	b	BA	1 - 104	1 - 104
1	28	MET	MET	LYS	LYS	D	D	1 - 104	1 - 104
2	28	MET	MET	LYS	LYS	f	FA	1 - 104	1 - 104
1	29	LEU	LEU	GLU	GLU	E	E	1376 - 1491	5 - 120
2	29	LEU	LEU	GLU	GLU	I	I	1376 - 1491	5 - 120
1	30	LEU	LEU	GLU	GLU	E	E	1376 - 1491	5 - 120
2	30	LEU	LEU	GLU	GLU	M	M	1376 - 1491	5 - 120
1	31	LEU	LEU	LYS	LYS	E	E	1376 - 1490	5 - 119
2	31	LEU	LEU	LYS	LYS	Q	Q	1376 - 1490	5 - 119
1	32	LEU	LEU	LYS	LYS	E	E	1376 - 1490	5 - 119
2	32	LEU	LEU	LYS	LYS	U	U	1376 - 1490	5 - 119
1	33	LEU	LEU	LYS	LYS	E	E	1376 - 1490	5 - 119
2	33	LEU	LEU	LYS	LYS	Y	Y	1376 - 1490	5 - 119
1	34	LEU	LEU	LYS	LYS	E	E	1376 - 1490	5 - 119
2	34	LEU	LEU	LYS	LYS	c	CA	1376 - 1490	5 - 119
1	35	PRO	PRO	GLN	GLN	F	F	59 - 209	7 - 157
2	35	PRO	PRO	GLN	GLN	J	J	59 - 209	7 - 157
1	36	PRO	PRO	GLN	GLN	F	F	59 - 209	7 - 157
2	36	PRO	PRO	GLN	GLN	N	N	59 - 209	7 - 157
1	37	PRO	PRO	ARG	ARG	F	F	59 - 210	7 - 158
2	37	PRO	PRO	ARG	ARG	R	R	59 - 210	7 - 158
1	38	PRO	PRO	ARG	ARG	F	F	59 - 210	7 - 158
2	38	PRO	PRO	ARG	ARG	V	V	59 - 210	7 - 158
1	39	PRO	PRO	ARG	ARG	F	F	59 - 210	7 - 158
2	39	PRO	PRO	ARG	ARG	Z	Z	59 - 210	7 - 158
1	40	PRO	PRO	ARG	ARG	F	F	59 - 210	7 - 158
2	40	PRO	PRO	ARG	ARG	d	DA	59 - 210	7 - 158
1	41	MET	MET	CYS	CYS	G	G	17 - 112	1 - 96
2	41	MET	MET	CYS	CYS	K	K	17 - 112	1 - 96
1	42	MET	MET	CYS	CYS	G	G	17 - 112	1 - 96
2	42	MET	MET	CYS	CYS	O	O	17 - 112	1 - 96
1	43	MET	MET	CYS	CYS	G	G	17 - 112	1 - 96
2	43	MET	MET	CYS	CYS	S	S	17 - 112	1 - 96
1	44	MET	MET	CYS	CYS	G	G	17 - 112	1 - 96
2	44	MET	MET	CYS	CYS	W	W	17 - 112	1 - 96
1	45	MET	MET	CYS	CYS	G	G	17 - 112	1 - 96
2	45	MET	MET	CYS	CYS	a	AA	17 - 112	1 - 96
1	46	MET	MET	CYS	CYS	G	G	17 - 112	1 - 96
2	46	MET	MET	CYS	CYS	e	EA	17 - 112	1 - 96
1	47	MET	MET	LYS	LYS	H	H	1 - 104	1 - 104
2	47	MET	MET	LYS	LYS	L	L	1 - 104	1 - 104
1	48	MET	MET	LYS	LYS	H	H	1 - 104	1 - 104
2	48	MET	MET	LYS	LYS	P	P	1 - 104	1 - 104
1	49	MET	MET	LYS	LYS	H	H	1 - 104	1 - 104
2	49	MET	MET	LYS	LYS	T	T	1 - 104	1 - 104
1	50	MET	MET	LYS	LYS	H	H	1 - 104	1 - 104
2	50	MET	MET	LYS	LYS	X	X	1 - 104	1 - 104
1	51	MET	MET	LYS	LYS	H	H	1 - 104	1 - 104
2	51	MET	MET	LYS	LYS	b	BA	1 - 104	1 - 104
1	52	MET	MET	LYS	LYS	H	H	1 - 104	1 - 104
2	52	MET	MET	LYS	LYS	f	FA	1 - 104	1 - 104
1	53	LEU	LEU	GLU	GLU	I	I	1376 - 1491	5 - 120
2	53	LEU	LEU	GLU	GLU	M	M	1376 - 1491	5 - 120
1	54	LEU	LEU	LYS	LYS	I	I	1376 - 1490	5 - 119
2	54	LEU	LEU	LYS	LYS	Q	Q	1376 - 1490	5 - 119
1	55	LEU	LEU	LYS	LYS	I	I	1376 - 1490	5 - 119
2	55	LEU	LEU	LYS	LYS	U	U	1376 - 1490	5 - 119
1	56	LEU	LEU	LYS	LYS	I	I	1376 - 1490	5 - 119
2	56	LEU	LEU	LYS	LYS	Y	Y	1376 - 1490	5 - 119
1	57	LEU	LEU	LYS	LYS	I	I	1376 - 1490	5 - 119
2	57	LEU	LEU	LYS	LYS	c	CA	1376 - 1490	5 - 119
1	58	GLU	GLU	ARG	ARG	J	J	55 - 210	3 - 158
2	58	GLU	GLU	ARG	ARG	N	N	55 - 210	3 - 158
1	59	PRO	PRO	GLN	GLN	J	J	59 - 209	7 - 157
2	59	PRO	PRO	GLN	GLN	R	R	59 - 209	7 - 157
1	60	PRO	PRO	GLN	GLN	J	J	59 - 209	7 - 157
2	60	PRO	PRO	GLN	GLN	V	V	59 - 209	7 - 157
1	61	PRO	PRO	GLN	GLN	J	J	59 - 209	7 - 157
2	61	PRO	PRO	GLN	GLN	Z	Z	59 - 209	7 - 157
1	62	PRO	PRO	GLN	GLN	J	J	59 - 209	7 - 157
2	62	PRO	PRO	GLN	GLN	d	DA	59 - 209	7 - 157
1	63	MET	MET	CYS	CYS	K	K	17 - 112	1 - 96
2	63	MET	MET	CYS	CYS	O	O	17 - 112	1 - 96
1	64	MET	MET	CYS	CYS	K	K	17 - 112	1 - 96
2	64	MET	MET	CYS	CYS	S	S	17 - 112	1 - 96
1	65	MET	MET	CYS	CYS	K	K	17 - 112	1 - 96
2	65	MET	MET	CYS	CYS	W	W	17 - 112	1 - 96
1	66	MET	MET	CYS	CYS	K	K	17 - 112	1 - 96
2	66	MET	MET	CYS	CYS	a	AA	17 - 112	1 - 96
1	67	MET	MET	CYS	CYS	K	K	17 - 112	1 - 96
2	67	MET	MET	CYS	CYS	e	EA	17 - 112	1 - 96
1	68	MET	MET	LYS	LYS	L	L	1 - 104	1 - 104
2	68	MET	MET	LYS	LYS	P	P	1 - 104	1 - 104
1	69	MET	MET	LYS	LYS	L	L	1 - 104	1 - 104
2	69	MET	MET	LYS	LYS	T	T	1 - 104	1 - 104
1	70	MET	MET	LYS	LYS	L	L	1 - 104	1 - 104
2	70	MET	MET	LYS	LYS	X	X	1 - 104	1 - 104
1	71	MET	MET	LYS	LYS	L	L	1 - 104	1 - 104
2	71	MET	MET	LYS	LYS	b	BA	1 - 104	1 - 104
1	72	MET	MET	LYS	LYS	L	L	1 - 104	1 - 104
2	72	MET	MET	LYS	LYS	f	FA	1 - 104	1 - 104
1	73	LEU	LEU	LYS	LYS	M	M	1376 - 1490	5 - 119
2	73	LEU	LEU	LYS	LYS	Q	Q	1376 - 1490	5 - 119
1	74	LEU	LEU	LYS	LYS	M	M	1376 - 1490	5 - 119
2	74	LEU	LEU	LYS	LYS	U	U	1376 - 1490	5 - 119
1	75	LEU	LEU	LYS	LYS	M	M	1376 - 1490	5 - 119
2	75	LEU	LEU	LYS	LYS	Y	Y	1376 - 1490	5 - 119
1	76	LEU	LEU	LYS	LYS	M	M	1376 - 1490	5 - 119
2	76	LEU	LEU	LYS	LYS	c	CA	1376 - 1490	5 - 119
1	77	PRO	PRO	GLN	GLN	N	N	59 - 209	7 - 157
2	77	PRO	PRO	GLN	GLN	R	R	59 - 209	7 - 157
1	78	PRO	PRO	GLN	GLN	N	N	59 - 209	7 - 157
2	78	PRO	PRO	GLN	GLN	V	V	59 - 209	7 - 157
1	79	PRO	PRO	GLN	GLN	N	N	59 - 209	7 - 157
2	79	PRO	PRO	GLN	GLN	Z	Z	59 - 209	7 - 157
1	80	PRO	PRO	GLN	GLN	N	N	59 - 209	7 - 157
2	80	PRO	PRO	GLN	GLN	d	DA	59 - 209	7 - 157
1	81	MET	MET	CYS	CYS	O	O	17 - 112	1 - 96
2	81	MET	MET	CYS	CYS	S	S	17 - 112	1 - 96
1	82	MET	MET	CYS	CYS	O	O	17 - 112	1 - 96
2	82	MET	MET	CYS	CYS	W	W	17 - 112	1 - 96
1	83	MET	MET	CYS	CYS	O	O	17 - 112	1 - 96
2	83	MET	MET	CYS	CYS	a	AA	17 - 112	1 - 96
1	84	MET	MET	CYS	CYS	O	O	17 - 112	1 - 96
2	84	MET	MET	CYS	CYS	e	EA	17 - 112	1 - 96
1	85	MET	MET	LYS	LYS	P	P	1 - 104	1 - 104
2	85	MET	MET	LYS	LYS	T	T	1 - 104	1 - 104
1	86	MET	MET	LYS	LYS	P	P	1 - 104	1 - 104
2	86	MET	MET	LYS	LYS	X	X	1 - 104	1 - 104
1	87	MET	MET	LYS	LYS	P	P	1 - 104	1 - 104
2	87	MET	MET	LYS	LYS	b	BA	1 - 104	1 - 104
1	88	MET	MET	LYS	LYS	P	P	1 - 104	1 - 104
2	88	MET	MET	LYS	LYS	f	FA	1 - 104	1 - 104
1	89	LEU	LEU	GLU	GLU	Q	Q	1376 - 1491	5 - 120
2	89	LEU	LEU	GLU	GLU	U	U	1376 - 1491	5 - 120
1	90	LEU	LEU	GLU	GLU	Q	Q	1376 - 1493	5 - 122
2	90	LEU	LEU	GLU	GLU	Y	Y	1376 - 1493	5 - 122
1	91	LEU	LEU	GLU	GLU	Q	Q	1376 - 1493	5 - 122
2	91	LEU	LEU	GLU	GLU	c	CA	1376 - 1493	5 - 122
1	92	PRO	PRO	ARG	ARG	R	R	59 - 210	7 - 158
2	92	PRO	PRO	ARG	ARG	V	V	59 - 210	7 - 158
1	93	PRO	PRO	ARG	ARG	R	R	59 - 210	7 - 158
2	93	PRO	PRO	ARG	ARG	Z	Z	59 - 210	7 - 158
1	94	PRO	PRO	ARG	ARG	R	R	59 - 210	7 - 158
2	94	PRO	PRO	ARG	ARG	d	DA	59 - 210	7 - 158
1	95	MET	MET	CYS	CYS	S	S	17 - 112	1 - 96
2	95	MET	MET	CYS	CYS	W	W	17 - 112	1 - 96
1	96	MET	MET	CYS	CYS	S	S	17 - 112	1 - 96
2	96	MET	MET	CYS	CYS	a	AA	17 - 112	1 - 96
1	97	MET	MET	CYS	CYS	S	S	17 - 112	1 - 96
2	97	MET	MET	CYS	CYS	e	EA	17 - 112	1 - 96
1	98	MET	MET	LYS	LYS	T	T	1 - 104	1 - 104
2	98	MET	MET	LYS	LYS	X	X	1 - 104	1 - 104
1	99	MET	MET	LYS	LYS	T	T	1 - 104	1 - 104
2	99	MET	MET	LYS	LYS	b	BA	1 - 104	1 - 104
1	100	MET	MET	LYS	LYS	T	T	1 - 104	1 - 104
2	100	MET	MET	LYS	LYS	f	FA	1 - 104	1 - 104
1	101	LEU	LEU	GLU	GLU	U	U	1376 - 1491	5 - 120
2	101	LEU	LEU	GLU	GLU	Y	Y	1376 - 1491	5 - 120
1	102	LEU	LEU	GLU	GLU	U	U	1376 - 1491	5 - 120
2	102	LEU	LEU	GLU	GLU	c	CA	1376 - 1491	5 - 120
1	103	PRO	PRO	ARG	ARG	V	V	59 - 210	7 - 158
2	103	PRO	PRO	ARG	ARG	Z	Z	59 - 210	7 - 158
1	104	PRO	PRO	ARG	ARG	V	V	59 - 210	7 - 158
2	104	PRO	PRO	ARG	ARG	d	DA	59 - 210	7 - 158
1	105	MET	MET	CYS	CYS	W	W	17 - 112	1 - 96
2	105	MET	MET	CYS	CYS	a	AA	17 - 112	1 - 96
1	106	MET	MET	CYS	CYS	W	W	17 - 112	1 - 96
2	106	MET	MET	CYS	CYS	e	EA	17 - 112	1 - 96
1	107	MET	MET	LYS	LYS	X	X	1 - 104	1 - 104
2	107	MET	MET	LYS	LYS	b	BA	1 - 104	1 - 104
1	108	MET	MET	LYS	LYS	X	X	1 - 104	1 - 104
2	108	MET	MET	LYS	LYS	f	FA	1 - 104	1 - 104
1	109	LEU	LEU	GLU	GLU	Y	Y	1376 - 1493	5 - 122
2	109	LEU	LEU	GLU	GLU	c	CA	1376 - 1493	5 - 122
1	110	PRO	PRO	ARG	ARG	Z	Z	59 - 210	7 - 158
2	110	PRO	PRO	ARG	ARG	d	DA	59 - 210	7 - 158
1	111	MET	MET	CYS	CYS	a	AA	17 - 112	1 - 96
2	111	MET	MET	CYS	CYS	e	EA	17 - 112	1 - 96
1	112	MET	MET	LYS	LYS	b	BA	1 - 104	1 - 104
2	112	MET	MET	LYS	LYS	f	FA	1 - 104	1 - 104

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

Components

Protein , 4 types, 32 molecules A E I M Q U Y c B F J N R V Z d C G K O S W a e D H L P T X b f

#1: Protein

A E I M Q U Y c
Isoform Short of Probable global transcription activator SNF2L2 / ATP-dependent helicase SMARCA2 / BRG1-associated factor 190B / BAF190B / Protein brahma homolog / hBRM / SNF2-alpha / SWI/SNF-related matrix-associated actin-dependent regulator of chromatin subfamily A member 2

Details:

Mass: 14249.347 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: SMARCA2, BAF190B, BRM, SNF2A, SNF2L2
Production host: Escherichia coli 'BL21-Gold(DE3)pLysS AG' (bacteria)
References: UniProt: P51531, Hydrolases; Acting on acid anhydrides; Acting on acid anhydrides to facilitate cellular and subcellular movement

#2: Protein

B F J N R V Z d
von Hippel-Lindau disease tumor suppressor / Protein G7 / pVHL

Details:

Mass: 18615.215 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: VHL / Production host: Escherichia coli (E. coli) / References: UniProt: P40337

#3: Protein

C G K O S W a e
Elongin-C / EloC / Elongin 15 kDa subunit / RNA polymerase II transcription factor SIII subunit C / SIII p15 / Transcription elongation factor B polypeptide 1

Details:

Mass: 10843.420 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ELOC, TCEB1 / Production host: Escherichia coli (E. coli) / References: UniProt: Q15369

#4: Protein

D H L P T X b f
Elongin-B / EloB / Elongin 18 kDa subunit / RNA polymerase II transcription factor SIII subunit B / SIII p18 / Transcription elongation factor B polypeptide 2

Details:

Mass: 11748.406 Da / Num. of mol.: 8
Source method: isolated from a genetically manipulated source
Source: (gene. exp.) Homo sapiens (human) / Gene: ELOB, TCEB2 / Production host: Escherichia coli (E. coli) / References: UniProt: Q15370

Non-polymers , 4 types, 122 molecules

#5: Chemical

B-301 F-301 J-301 N-301 Q-1501 V-301 Z-301 d-301
ChemComp-A1BNT / N-({4-[(6M)-3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]piperazin-1-yl}acetyl)-3-methyl-L-valyl-(4R)-4-hydroxy-N-{(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl}-L-prolinamide

Details:

Mass: 755.929 Da / Num. of mol.: 8 / Source method: obtained synthetically / Formula: C₃₉H₄₉N₉O₅S / Feature type: SUBJECT OF INVESTIGATION

#6: Chemical

B-302 F-302 F-303 J-303 R-301 c-1501
ChemComp-EDO / 1,2-ETHANEDIOL / ETHYLENE GLYCOL

Details:

Mass: 62.068 Da / Num. of mol.: 6 / Source method: obtained synthetically / Formula: C₂H₆O₂

#7: Chemical

J-302 ChemComp-GOL / GLYCEROL / GLYCERIN / PROPANE-1,2,3-TRIOL

Details:

Mass: 92.094 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C₃H₈O₃

#8: Water

ChemComp-HOH / water

Details:

Mass: 18.015 Da / Num. of mol.: 107 / Source method: isolated from a natural source / Formula: H₂O

Details

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

Experimental details

Experiment

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

Sample preparation

• Crystal: Density Matthews: 2.74 ų/Da / Density % sol: 55.1 %
• Crystal grow: Temperature: 291 K / Method: vapor diffusion, sitting drop; Details: 0.05~0.2 M sodium formate, 0.1 M HEPES, pH 7.5~8.5, 10%~24% w/v PEG3350

Data collection

• Diffraction: Mean temperature: 100 K / Serial crystal experiment: N
• Diffraction source: Source: SYNCHROTRON / Site: APS / Beamline: 21-ID-D / Wavelength: 1.12713 Å
• Detector: Type: DECTRIS EIGER X 9M / Detector: PIXEL / Date: Feb 29, 2020
• Radiation: Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
• Radiation wavelength: Wavelength: 1.12713 Å / Relative weight: 1
• Reflection: Resolution: 3.3→29.87 Å / Num. obs: 70695 / % possible obs: 99 % / Redundancy: 4.1 % / CC_1/2: 0.981 / R_merge(I) obs: 0.203 / R_pim(I) all: 0.171 / R_rim(I) all: 0.267 / Net I/σ(I): 5.4
• Reflection shell: Resolution: 3.3→3.37 Å / Redundancy: 4.2 % / R_merge(I) obs: 1.19 / Mean I/σ(I) obs: 1.1 / Num. unique obs: 4624 / CC_1/2: 0.503 / R_pim(I) all: 0.989 / R_rim(I) all: 1.554 / % possible all: 99.7

Processing

Software

Name	Version	Classification
REFMAC	5.8.0267	refinement
PDB_EXTRACT	3.28	data extraction
XDS		data reduction
Aimless		data scaling
PHASER		phasing

Refinement

Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.3→29.87 Å / Cor.coef. F_o:F_c: 0.924 / Cor.coef. F_o:F_c free: 0.872 / SU B: 41.535 / SU ML: 0.63 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.63 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : REFINED INDIVIDUALLY

	Rfactor	Num. reflection	% reflection	Selection details
Rfree	0.2752	3501	5 %	RANDOM
Rwork	0.2188	-	-	-
obs	0.2216	67156	98.9 %	-

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

Displacement parameters

B_iso max: 295.59 Ų / B_iso mean: 90.333 Ų / B_iso min: 12.23 Ų

	Baniso -1	Baniso -2	Baniso -3
1-	-3.39 Å2	0 Å2	-0.91 Å2
2-	-	1.98 Å2	-0 Å2
3-	-	-	1.41 Å2

Refinement step

Cycle: final / Resolution: 3.3→29.87 Å

	Protein	Nucleic acid	Ligand	Solvent	Total
Num. atoms	30397	0	462	107	30966
Biso mean	-	-	59.6	42.3	-
Num. residues	-	-	-	-	3759

Refine LS restraints

Refine-ID	Type	Dev ideal	Dev ideal target	Number
X-RAY DIFFRACTION	r_bond_refined_d	0.011	0.013	31592
X-RAY DIFFRACTION	r_bond_other_d	0.001	0.015	30349
X-RAY DIFFRACTION	r_angle_refined_deg	1.596	1.679	42807
X-RAY DIFFRACTION	r_angle_other_deg	1.178	1.597	70030
X-RAY DIFFRACTION	r_dihedral_angle_1_deg	7.108	5	3735
X-RAY DIFFRACTION	r_dihedral_angle_2_deg	29.651	21.521	1768
X-RAY DIFFRACTION	r_dihedral_angle_3_deg	18.411	15	5599
X-RAY DIFFRACTION	r_dihedral_angle_4_deg	17.735	15	274
X-RAY DIFFRACTION	r_chiral_restr	0.089	0.2	4065
X-RAY DIFFRACTION	r_gen_planes_refined	0.009	0.02	35092
X-RAY DIFFRACTION	r_gen_planes_other	0.001	0.02	7212
X-RAY DIFFRACTION	r_mcbond_it	5.082	9.629	15021
X-RAY DIFFRACTION	r_mcbond_other	5.081	9.628	15020
X-RAY DIFFRACTION	r_mcangle_it	8.531	14.423	18726

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	3670	0.14
1	2	E	3670	0.14
2	1	A	3615	0.15
2	2	I	3615	0.15
3	1	A	3534	0.16
3	2	M	3534	0.16
4	1	A	3561	0.16
4	2	Q	3561	0.16
5	1	A	3229	0.24
5	2	U	3229	0.24
6	1	A	3630	0.14
6	2	Y	3630	0.14
7	1	A	3491	0.15
7	2	c	3491	0.15
8	1	B	4732	0.1
8	2	F	4732	0.1
9	1	B	4693	0.11
9	2	J	4693	0.11
10	1	B	4699	0.11
10	2	N	4699	0.11
11	1	B	4693	0.11
11	2	R	4693	0.11
12	1	B	4614	0.13
12	2	V	4614	0.13
13	1	B	4648	0.12
13	2	Z	4648	0.12
14	1	B	4598	0.12
14	2	d	4598	0.12
15	1	C	2737	0.12
15	2	G	2737	0.12
16	1	C	2778	0.12
16	2	K	2778	0.12
17	1	C	2752	0.12
17	2	O	2752	0.12
18	1	C	2741	0.14
18	2	S	2741	0.14
19	1	C	2717	0.13
19	2	W	2717	0.13
20	1	C	2751	0.13
20	2	a	2751	0.13
21	1	C	2737	0.12
21	2	e	2737	0.12
22	1	D	2817	0.15
22	2	H	2817	0.15
23	1	D	2923	0.12
23	2	L	2923	0.12
24	1	D	2922	0.12
24	2	P	2922	0.12
25	1	D	2839	0.14
25	2	T	2839	0.14
26	1	D	2884	0.13
26	2	X	2884	0.13
27	1	D	2951	0.09
27	2	b	2951	0.09
28	1	D	2946	0.09
28	2	f	2946	0.09
29	1	E	3581	0.17
29	2	I	3581	0.17
30	1	E	3519	0.16
30	2	M	3519	0.16
31	1	E	3526	0.17
31	2	Q	3526	0.17
32	1	E	3206	0.24
32	2	U	3206	0.24
33	1	E	3607	0.15
33	2	Y	3607	0.15
34	1	E	3474	0.16
34	2	c	3474	0.16
35	1	F	4720	0.11
35	2	J	4720	0.11
36	1	F	4729	0.11
36	2	N	4729	0.11
37	1	F	4757	0.11
37	2	R	4757	0.11
38	1	F	4681	0.13
38	2	V	4681	0.13
39	1	F	4719	0.11
39	2	Z	4719	0.11
40	1	F	4667	0.11
40	2	d	4667	0.11
41	1	G	2765	0.11
41	2	K	2765	0.11
42	1	G	2771	0.11
42	2	O	2771	0.11
43	1	G	2734	0.13
43	2	S	2734	0.13
44	1	G	2750	0.12
44	2	W	2750	0.12
45	1	G	2735	0.13
45	2	a	2735	0.13
46	1	G	2754	0.1
46	2	e	2754	0.1
47	1	H	2786	0.15
47	2	L	2786	0.15
48	1	H	2792	0.15
48	2	P	2792	0.15
49	1	H	2768	0.15
49	2	T	2768	0.15
50	1	H	2749	0.16
50	2	X	2749	0.16
51	1	H	2815	0.13
51	2	b	2815	0.13
52	1	H	2811	0.13
52	2	f	2811	0.13
53	1	I	3562	0.16
53	2	M	3562	0.16
54	1	I	3514	0.17
54	2	Q	3514	0.17
55	1	I	3224	0.23
55	2	U	3224	0.23
56	1	I	3555	0.16
56	2	Y	3555	0.16
57	1	I	3454	0.16
57	2	c	3454	0.16
58	1	J	4869	0.1
58	2	N	4869	0.1
59	1	J	4717	0.11
59	2	R	4717	0.11
60	1	J	4641	0.13
60	2	V	4641	0.13
61	1	J	4675	0.11
61	2	Z	4675	0.11
62	1	J	4652	0.11
62	2	d	4652	0.11
63	1	K	2810	0.09
63	2	O	2810	0.09
64	1	K	2798	0.12
64	2	S	2798	0.12
65	1	K	2760	0.12
65	2	W	2760	0.12
66	1	K	2784	0.12
66	2	a	2784	0.12
67	1	K	2773	0.1
67	2	e	2773	0.1
68	1	L	2913	0.11
68	2	P	2913	0.11
69	1	L	2819	0.13
69	2	T	2819	0.13
70	1	L	2868	0.13
70	2	X	2868	0.13
71	1	L	2912	0.1
71	2	b	2912	0.1
72	1	L	2906	0.1
72	2	f	2906	0.1
73	1	M	3472	0.18
73	2	Q	3472	0.18
74	1	M	3208	0.23
74	2	U	3208	0.23
75	1	M	3485	0.17
75	2	Y	3485	0.17
76	1	M	3418	0.17
76	2	c	3418	0.17
77	1	N	4742	0.12
77	2	R	4742	0.12
78	1	N	4643	0.14
78	2	V	4643	0.14
79	1	N	4702	0.12
79	2	Z	4702	0.12
80	1	N	4664	0.11
80	2	d	4664	0.11
81	1	O	2756	0.12
81	2	S	2756	0.12
82	1	O	2767	0.1
82	2	W	2767	0.1
83	1	O	2763	0.12
83	2	a	2763	0.12
84	1	O	2791	0.1
84	2	e	2791	0.1
85	1	P	2822	0.13
85	2	T	2822	0.13
86	1	P	2889	0.12
86	2	X	2889	0.12
87	1	P	2915	0.1
87	2	b	2915	0.1
88	1	P	2908	0.09
88	2	f	2908	0.09
89	1	Q	3267	0.24
89	2	U	3267	0.24
90	1	Q	3611	0.17
90	2	Y	3611	0.17
91	1	Q	3490	0.18
91	2	c	3490	0.18
92	1	R	4674	0.12
92	2	V	4674	0.12
93	1	R	4696	0.12
93	2	Z	4696	0.12
94	1	R	4653	0.12
94	2	d	4653	0.12
95	1	S	2726	0.13
95	2	W	2726	0.13
96	1	S	2750	0.12
96	2	a	2750	0.12
97	1	S	2729	0.12
97	2	e	2729	0.12
98	1	T	2795	0.14
98	2	X	2795	0.14
99	1	T	2866	0.11
99	2	b	2866	0.11
100	1	T	2851	0.11
100	2	f	2851	0.11
101	1	U	3246	0.23
101	2	Y	3246	0.23
102	1	U	3210	0.22
102	2	c	3210	0.22
103	1	V	4607	0.14
103	2	Z	4607	0.14
104	1	V	4572	0.14
104	2	d	4572	0.14
105	1	W	2728	0.13
105	2	a	2728	0.13
106	1	W	2737	0.12
106	2	e	2737	0.12
107	1	X	2900	0.1
107	2	b	2900	0.1
108	1	X	2888	0.1
108	2	f	2888	0.1
109	1	Y	3629	0.15
109	2	c	3629	0.15
110	1	Z	4634	0.12
110	2	d	4634	0.12
111	1	a	2763	0.1
111	2	e	2763	0.1
112	1	b	2979	0.05
112	2	f	2979	0.05

LS refinement shell

Resolution: 3.3→3.386 Å / R_factor R_free error: 0 / Total num. of bins used: 20

	Rfactor	Num. reflection	% reflection
Rfree	0.369	251	-
Rwork	0.335	5043	-
all	-	5294	-
obs	-	-	99.74 %