. 2015 Sep 18;112(41):E5567–E5574. doi: 10.1073/pnas.1512240112

Table S6.

List of water molecules that are either conserved or found to be at the same location (within 0.5 Å) in the crystal structures of A. maxima and Synechocystis OCP

Water name in PDB ID code 3MG1	B Factor	Nearest residue(s) that can form H bond	Distance, Å	Corresponding H₂O in PDB ID code 1M98	Location and water cluster (WC)
HOH 1001^*	19.6	I303-O^†	2.8	HOH451	Minor interface /WC3
HOH 1001^*	19.6	HOH1042-O	2.7	HOH451	Minor interface /WC3
HOH 1003^*	21.4	HOH1042-O	3.8	HOH420	Minor interface /WC3
		L105-O	3.7
		L105-N	2.8
HOH 1008^*	21.3	R9-NH2	4.0	HOH490	Minor interface /WC3
HOH 1008^*	21.3	R9-O	2.8	HOH490	Minor interface /WC3
HOH 1019	6.8	^‡	^‡	HOH526	CTD
HOH 1020^*	16.4	T275-OG1^†	2.9	Cl403	Major interface /WC1
HOH 1023	8.9	^‡	^‡	HOH500	CTD
HOH 1042	22.2	F227-N^†	2.9	HOH442	Minor interface /WC3
		HOH1001	2.7
		P225-O^†	3.8
		HOH1003-O	3.7
HOH 1044	19.0	N104-ND2^†	3.8	HOH519	Major interface /WC1
		N104-N^†	3.0
		HOH1200-O	2.8
		E243-O	2.9
HOH 1046	17.6	S102-OG^§	2.7	HOH506	Major interface /WC1
HOH 1046	17.6	E243-O	3.0	HOH506	Major interface /WC1
HOH 1060^*	25.1	Y44-OH	2.7	HOH432	NTD
HOH 1061	1.0	^‡	^‡	HOH447	CTD
HOH 1070	22.5	^‡	^‡	HOH614	NTD
HOH 1081	0.1	^‡	^‡	HOH447	CTD
HOH 1084	20.9	T15-O^†	2.9	HOH663	Minor interface /WC3
		D304-OD2^†	3.8
		HOH1395-O	2.7
HOH 1109	34.0	^‡	^‡	HOH699	NTD
HOH 1125^*	20.0	M284-SD	3.6	HOH410	Major interface /WT2
HOH 1125^*	20.0	HOH1342-O	2.7	HOH410	Major interface /WT2
HOH 1128	21.9	N227-NE2	2.7	HOH676	Major interface /WC2
HOH 1142	15.9	E311-OE1^†	2.8	HO438	Near minor interface /WC3
HOH 1142	15.9	K268-NZ^†	2.8	HO438	Near minor interface /WC3
HOH 1147	24.9	Y101-O	2.8	HOH169	Near P103 at the major interface and water cluster 1
HOH 1151	19.1	N104-OD1^†	2.9	HOH509	Major interface /WC1
		R155-NE^†	3.2
		W277-NE1^†	3.7
HOH 1164	22.3	^‡	^‡	HOH558	NTD
HOH 1200	18.1	R155-NH2^†	3.5	HOH460	Major interface /WC2
HOH 1200	18.1	N104-OD1^†	3.3	HOH460	Major interface /WC2
HOH 1203	18.7	^‡	^‡	HOH408	Others
HOH 1218	16.7	HOH1671-O	2.6	HOH412	Major interface /WC1
		HOH1020-O	3.2
		HOH1200-O	3.6
		E244-O	2.9
HOH 1259	21.3	HOH1268-O	2.9	HOH512	Near P103 at the major interface and water cluster 1
HOH 1285	36.2	^‡	^‡	HOH640	NTD
HOH 1290	21.6	D304-OD1^†	2.7	HOH478	Minor interface /WC3
		HOH1003-O	2.9
		HOH1042-O	2.8
HOH 1311	5.8	^‡	^‡	HOH590	Near P179 of the linker
HOH 1313	14.5	E244-O	3.0	HOH473	Major interface /WC1
HOH 1317	20.2	^‡	^‡	HOH501	Others
HOH 1342	20.8	HOH1128-O	3.4		Major interface /WC2
HOH 1342	20.8	HOH1391-O	3.0		Major interface /WC2
HOH 1391	23.5	N156-ND2^†	3.0	HOH685	Major interface /WC2
HOH 1391	23.5	N156-OD1^†	3.5	HOH474	Major interface /WC2
HOH 1395	19.1	HOH1084-O	2.7	HOH507	Minor interface /WC3
		T15-OG1^†	3.9
		I11–O^†	3.3
HOH 1448	39.6	^‡	^‡	HOH550	NTD
HOH 1467	27.7	N156-ND2^†	2.9	HOH695	Major interface /WC2
HOH 1467	27.7	F227^†, P22^†	2.9	HOH695	Major interface /WC2
HOH 1491	23.3	^‡	^‡	HOH469	NTD
HOH 1610	22.3	N228-OE1	3.0	HOH583	Major interface /WC2
HOH 1628	22.3	HOH1259-O	2.9	HOH520	Near P103 at the major interface and water cluster 1
HOH 1664	35.3	^‡	^‡	HOH558	NTD
HOH 1671	18.6	R155-NH2^†	3.1	HOH629	Major interface /WC1

The nearest neighboring atom on the amino acid residue that can form H bonding with these water molecules, is determined from the crystal structure using PyMOL v1.2r3pre (Schrödinger, LLC).

Conserved water reported in OCP structures.

^{^†}

Absolutely conserved amino acid residue.

^{^‡}

The nearest residue that can form H bond are not shown, and the distance is not measured. The water molecule is located either at the opposite side of major interface or NTD. This water molecule is not linked to the WC, and can play a role in structural stabilization.

^{^§}

Moderately conserved.