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 3MG1B FactorNearest residue(s) that can form H bondDistance, ÅCorresponding H2O in PDB ID code 1M98Location and water cluster (WC)
HOH 1001*19.6I303-O2.8HOH451Minor interface /WC3
HOH1042-O2.7
HOH 1003*21.4HOH1042-O3.8HOH420Minor interface /WC3
L105-O3.7
L105-N2.8
HOH 1008*21.3R9-NH24.0HOH490Minor interface /WC3
R9-O2.8
HOH 10196.8HOH526CTD
HOH 1020*16.4T275-OG12.9Cl403Major interface /WC1
HOH 10238.9HOH500CTD
HOH 104222.2F227-N2.9HOH442Minor interface /WC3
HOH10012.7
P225-O3.8
HOH1003-O3.7
HOH 104419.0N104-ND23.8HOH519Major interface /WC1
N104-N3.0
HOH1200-O2.8
E243-O2.9
HOH 104617.6S102-OG§2.7HOH506Major interface /WC1
E243-O3.0
HOH 1060*25.1Y44-OH2.7HOH432NTD
HOH 10611.0HOH447CTD
HOH 107022.5HOH614NTD
HOH 10810.1HOH447CTD
HOH 108420.9T15-O2.9HOH663Minor interface /WC3
D304-OD23.8
HOH1395-O2.7
HOH 110934.0HOH699NTD
HOH 1125*20.0M284-SD3.6HOH410Major interface /WT2
HOH1342-O2.7
HOH 112821.9N227-NE22.7HOH676Major interface /WC2
HOH 114215.9E311-OE12.8HO438Near minor interface /WC3
K268-NZ2.8
HOH 114724.9Y101-O2.8HOH169Near P103 at the major interface and water cluster 1
HOH 115119.1N104-OD12.9HOH509Major interface /WC1
R155-NE3.2
W277-NE13.7
HOH 116422.3HOH558NTD
HOH 120018.1R155-NH23.5HOH460Major interface /WC2
N104-OD13.3
HOH 120318.7HOH408Others
HOH 121816.7HOH1671-O2.6HOH412Major interface /WC1
HOH1020-O3.2
HOH1200-O3.6
E244-O2.9
HOH 125921.3HOH1268-O2.9HOH512Near P103 at the major interface and water cluster 1
HOH 128536.2HOH640NTD
HOH 129021.6D304-OD12.7HOH478Minor interface /WC3
HOH1003-O2.9
HOH1042-O2.8
HOH 13115.8HOH590Near P179 of the linker
HOH 131314.5E244-O3.0HOH473Major interface /WC1
HOH 131720.2HOH501Others
HOH 134220.8HOH1128-O3.4Major interface /WC2
HOH1391-O3.0
HOH 139123.5N156-ND23.0HOH685Major interface /WC2
N156-OD13.5HOH474
HOH 139519.1HOH1084-O2.7HOH507Minor interface /WC3
T15-OG13.9
I11–O3.3
HOH 144839.6HOH550NTD
HOH 146727.7N156-ND22.9HOH695Major interface /WC2
F227, P22
HOH 149123.3HOH469NTD
HOH 161022.3N228-OE13.0HOH583Major interface /WC2
HOH 162822.3HOH1259-O2.9HOH520Near P103 at the major interface and water cluster 1
HOH 166435.3HOH558NTD
HOH 167118.6R155-NH23.1HOH629Major 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.