5KAI

NH3-bound RT XFEL structure of Photosystem II 500 ms after the 2nd illumination (2F) at 2.8 A resolution

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A, U (A, a)	Photosystem II protein D1 1	polymer	344	38265.6	2	UniProt (P0A444) Pfam (PF00124)	Thermosynechococcus elongatus (strain BP-1)	PSII D1 protein 1,Photosystem II Q(B) protein 1
2	B, V (B, b)	Photosystem II CP47 reaction center protein	polymer	510	56656.5	2	UniProt (Q8DIQ1) Pfam (PF00421)	Thermosynechococcus elongatus (strain BP-1)	PSII 47 kDa protein,Protein CP-47
3	C, W (C, c)	Photosystem II CP43 reaction center protein	polymer	461	50287.5	2	UniProt (Q8DIF8) Pfam (PF00421)	Thermosynechococcus elongatus (strain BP-1)	PSII 43 kDa protein,Protein CP-43
4	D, X (D, d)	Photosystem II D2 protein	polymer	352	39388.2	2	UniProt (Q8CM25) Pfam (PF00124)	Thermosynechococcus elongatus (strain BP-1)	PSII D2 protein,Photosystem II Q(A) protein
5	E, Y (E, e)	Cytochrome b559 subunit alpha	polymer	84	9580.8	2	UniProt (Q8DIP0) Pfam (PF00283) Pfam (PF00284)	Thermosynechococcus elongatus (strain BP-1)	PSII reaction center subunit V
6	F, Z (F, f)	Cytochrome b559 subunit beta	polymer	45	5067.9	2	UniProt (Q8DIN9) Pfam (PF00283)	Thermosynechococcus elongatus (strain BP-1)	PSII reaction center subunit VI
7	AA, G (H, h)	Photosystem II reaction center protein H	polymer	63	7057.3	2	UniProt (Q8DJ43) Pfam (PF00737)	Thermosynechococcus elongatus (strain BP-1)	PSII-H
8	BA, H (I, i)	Photosystem II reaction center protein I	polymer	38	4438.3	2	UniProt (Q8DJZ6) Pfam (PF02532)	Thermosynechococcus elongatus (strain BP-1)	PSII-I,PSII 4.4 kDa protein
9	CA, I (J, j)	Photosystem II reaction center protein J	polymer	40	4105.9	2	UniProt (P59087) Pfam (PF01788)	Thermosynechococcus elongatus (strain BP-1)	PSII-J
10	DA, J (K, k)	Photosystem II reaction center protein K	polymer	46	5028.1	2	UniProt (Q9F1K9) Pfam (PF02533)	Thermosynechococcus elongatus (strain BP-1)	PSII-K
11	EA, K (L, l)	Photosystem II reaction center protein L	polymer	37	4299.0	2	UniProt (Q8DIN8) Pfam (PF02419)	Thermosynechococcus elongatus (strain BP-1)	PSII-L
12	FA, L (M, m)	Photosystem II reaction center protein M	polymer	36	4009.7	2	UniProt (Q8DHA7) Pfam (PF05151)	Thermosynechococcus elongatus (strain BP-1)	PSII-M
13	GA, M (O, o)	Photosystem II manganese-stabilizing polypeptide	polymer	272	29637.4	2	UniProt (P0A431) Pfam (PF01716)	Thermosynechococcus elongatus (strain BP-1)	MSP
14	HA, N (T, t)	Photosystem II reaction center protein T	polymer	32	3906.7	2	UniProt (Q8DIQ0) Pfam (PF01405)	Thermosynechococcus elongatus (strain BP-1)	PSII-Tc
15	IA, O (U, u)	Photosystem II 12 kDa extrinsic protein	polymer	134	15031.0	2	UniProt (Q9F1L5) Pfam (PF06514)	Thermosynechococcus elongatus (strain BP-1)	PS II complex 12 kDa extrinsic protein,PSII-U
16	JA, P (V, v)	Cytochrome c-550	polymer	163	18046.9	2	UniProt (P0A386) Pfam (PF14495)	Thermosynechococcus elongatus (strain BP-1)	Cytochrome c-549,Cytochrome c550,Low-potential cytochrome c
17	KA, Q (Y, y)	Photosystem II reaction center protein Ycf12	polymer	46	5039.1	2	UniProt (Q8DJI1) Pfam (PF05969)	Thermosynechococcus elongatus (strain BP-1)
18	LA, R (X, x)	Photosystem II reaction center X protein	polymer	41	4322.2	2	UniProt (Q9F1R6) Pfam (PF06596)	Thermosynechococcus elongatus (strain BP-1)
19	MA, S (Z, z)	Photosystem II reaction center protein Z	polymer	62	6766.2	2	UniProt (Q8DHJ2) Pfam (PF01737)	Thermosynechococcus elongatus (strain BP-1)	PSII-Z
20	NA, T (R, r)	Photosystem II protein Y	polymer	41	4590.6	2	UniProt (Q8DKM3) Pfam (PF06298)	Thermosynechococcus elongatus (strain BP-1)
21	OA, XD (A, a)	CA-MN4-O5 CLUSTER	non-polymer		339.8	2	Chemie (OEX)
22	PA, YD (A, a)	FE (II) ION	non-polymer		55.8	2	Chemie (FE2) PubChem (27284)
23	DC, GD, KE, LG, MG... (C, D, a, c, b...)	1,2-DISTEAROYL-MONOGALACTOSYL-DIGLYCERIDE	non-polymer		787.2	16	Chemie (LMG)
24	AE, RA, SA, ZD (a, A)	CHLORIDE ION	non-polymer		35.5	4	Chemie (CL) PubChem (312)
25	AD, AF, AG, BD, BF... (D, b, c, a, B...)	CHLOROPHYLL A	non-polymer		893.5	70	Chemie (CLA)
26	EE, FE, VA, YC (a, A, D)	PHEOPHYTIN A	non-polymer		871.2	4	Chemie (PHO)
27	CD, DH, EH, GG, HE... (D, k, c, a, t...)	BETA-CAROTENE	non-polymer		536.9	22	Chemie (BCR) PubChem (573) PubChem (21672398) PubChem (176490061) PubChem (177696266) PubChem (46783370) PubChem (46846294) PubChem (54603957) PubChem (54612003) PubChem (5315709) PubChem (5353436) PubChem (5356616) PubChem (5927371) PubChem (86765360) PubChem (6477957) PubChem (9828626) PubChem (91827292) PubChem (10256668) PubChem (92863346) PubChem (92863347) PubChem (92863348) PubChem (12305639) PubChem (12305640) PubChem (12305642) PubChem (12305644) PubChem (12305647) PubChem (12305652) PubChem (5280489) PubChem (92863345) PubChem (100990628) PubChem (101525094) PubChem (101525095) PubChem (124919640) PubChem (124919639) PubChem (129651951) PubChem (132274419) PubChem (146673260) PubChem (152743364) PubChem (160505766) PubChem (145925599) PubChem (159562859) PubChem (172654026) PubChem (172878405) PubChem (173398668)
28	DD, IE, RG, YA (D, a, d, A)	2,3-DIMETHYL-5-(3,7,11,15,19,23,27,31,35-NONAMETHYL-2,6,10,14,18,22,26,30,34-HEXATRIACONTANONAENYL-2,5-CYCLOHEXADIENE-1,4-DIONE-2,3-DIMETHYL-5-SOLANESYL-1,4-BENZOQUINONE	non-polymer		749.2	4	Chemie (PL9) PubChem (20286) PubChem (23304240) PubChem (21881166) PubChem (5375177) PubChem (6323474) PubChem (6325820) PubChem (6433402)
29	BB, CC, HD, JE, OD... (A, B, D, a, I...)	1,2-DI-O-ACYL-3-O-[6-DEOXY-6-SULFO-ALPHA-D-GLUCOPYRANOSYL]-SN-GLYCEROL	non-polymer		795.1	9	Chemie (SQD) PubChem (25147486) PubChem (25235342) PubChem (42607399) PubChem (5459390) PubChem (159321) PubChem (9810997) PubChem (9918745) PubChem (481096) PubChem (10219110) PubChem (10373133) PubChem (14463145) PubChem (102201395) PubChem (134765349)
30	AB, AC, BH, CH, DB... (A, B, i, j, m...)	UNKNOWN LIGAND	non-polymer		616.5	23	Chemie (UNL)
31	BE, CB (a, A)	BICARBONATE ION	non-polymer		61.0	2	Chemie (BCT) PubChem (769)
32	BC, ED, FD, ID, PE... (B, D, E, a, L...)	1,2-DIPALMITOYL-PHOSPHATIDYL-GLYCEROLE	non-polymer		723.0	10	Chemie (LHG) PubChem (446440) PubChem (46936292) PubChem (73416066) PubChem (65144) PubChem (9547104) PubChem (11846227) PubChem (13305396) PubChem (138986743)
33	AH, IG, JG, KG, MD... (h, c, H, C)	DIGALACTOSYL DIACYL GLYCEROL (DGDG)	non-polymer		949.3	8	Chemie (DGD) PubChem (24865462) PubChem (24865463) PubChem (448441) PubChem (50904896) PubChem (53480668) PubChem (46936671) PubChem (447899) PubChem (4629344) PubChem (15991538) PubChem (134746152) PubChem (154573294) PubChem (140529801) PubChem (171123158)
34	JD, WG (E, e)	PROTOPORPHYRIN IX CONTAINING FE	non-polymer		616.5	2	Chemie (HEM)
35	KH, UD (v, V)	HEME C	non-polymer		618.5	2	Chemie (HEC)
36	AI, BI, CI, DI, EI... (d, e, h, l, o...)	water	water		18.0	107	Chemie (HOH)

Sequence modifications

I, i: 2 - 38 (UniProt: Q8DJZ6)

PDB	External Database	Details
Fme 1	-	expression tag

M, m: 2 - 36 (UniProt: Q8DHA7)

PDB	External Database	Details
Fme 1	-	expression tag

T, t: 2 - 32 (UniProt: Q8DIQ0)

PDB	External Database	Details
Fme 1	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	40
	Total formula weight	631050.2
Non-Polymers*	Number of molecules	180
	Total formula weight	133116.1
All*	Total formula weight	764166.3

*Water molecules are not included.