8QTD

Local refinement of SARS-CoV-2 BA.2.86 Spike and XBB-7 Fab

Entity

Entity ID	Chain ID	Description	Type	Chain length	Formula weight	Number of molecules	DB Name (Accession)	Biological source	Descriptive keywords
1	A (A)	Spike glycoprotein,Fibritin	polymer	1284	142385.8	1	UniProt (P0DTC2) UniProt (P10104) Pfam (PF16451) Pfam (PF09408) Pfam (PF19209) Pfam (PF01601)	Severe acute respiratory syndrome coronavirus 2	S glycoprotein,E2,Peplomer protein,Collar protein,Whisker antigen control protein
2	B (H)	XBB-7 fab heavy chain	polymer	131	14613.3	1		Homo sapiens
3	C (L)	XBB-7 fab light chain	polymer	100	10388.4	1		Homo sapiens

Sequence modifications

A: 1 - 1204 (UniProt: P0DTC2)

PDB	External Database	Details
Met 17	-	insertion
Pro 18	Asn 17	conflict
Phe 20	Thr 19	conflict
Asn 21	Thr 20	conflict
Leu 22	Arg 21	conflict
Ile 23	Thr 22	conflict
Thr 24	Gln 23	conflict
Thr 25	Leu 24	conflict
Thr 26	Pro 25	conflict
Gln 27	Pro 26	conflict
Ser 28	Ala 27	conflict
Leu 51	Ser 50	conflict
-	His 69	deletion
-	Val 70	deletion
Phe 126	Val 127	conflict
Asp 141	Gly 142	variant
-	Tyr 144	deletion
Ser 155	Phe 157	conflict
Gly 156	Arg 158	conflict
Ile 209	Asn 211	variant
-	Leu 212	deletion
Gly 210	Val 213	variant
Phe 213	Leu 216	variant
Asn 242	His 245	conflict
Asp 261	Ala 264	conflict
Val 329	Ile 332	conflict
His 336	Gly 339	variant
Thr 353	Lys 356	conflict
Phe 368	Ser 371	variant
Pro 370	Ser 373	variant
Phe 372	Ser 375	variant
Ala 373	Thr 376	variant
Lys 400	Arg 403	conflict
Asn 402	Asp 405	variant
Ser 405	Arg 408	variant
Asn 414	Lys 417	variant
Lys 437	Asn 440	variant
His 442	Val 445	conflict
Ser 443	Gly 446	variant
Asp 447	Asn 450	conflict
Trp 449	Leu 452	conflict
Lys 457	Asn 460	variant
Asn 474	Ser 477	variant
Lys 475	Thr 478	variant
Lys 478	Asn 481	conflict
-	Val 483	deletion
Lys 480	Glu 484	variant
Pro 482	Phe 486	variant
Arg 494	Gln 498	variant
Tyr 497	Asn 501	variant
His 501	Tyr 505	variant
Lys 550	Glu 554	conflict
Val 566	Ala 570	conflict
Gly 610	Asp 614	variant
Ser 617	Pro 621	conflict
Tyr 651	His 655	variant
Val 666	Ile 670	conflict
Lys 675	Asn 679	variant
His 677	Pro 681	variant
Gly 678	Arg 682	conflict
Ser 679	Arg 683	conflict
Ser 681	Arg 685	conflict
Lys 760	Asn 764	variant
Tyr 792	Asp 796	variant
Phe 935	Ser 939	conflict
His 950	Gln 954	variant
Lys 965	Asn 969	variant
Pro 982	Lys 986	engineered mutation
Pro 983	Val 987	engineered mutation
Leu 1139	Pro 1143	conflict
Gly 1205	-	linker
Ser 1206	-	linker

A: 1207 - 1233 (UniProt: P10104)

PDB	External Database	Details
Leu 1228	Phe 479	engineered mutation
Gly 1234	-	expression tag
Arg 1235	-	expression tag
Ser 1236	-	expression tag
Leu 1237	-	expression tag
Glu 1238	-	expression tag
Val 1239	-	expression tag
Leu 1240	-	expression tag
Phe 1241	-	expression tag
Gln 1242	-	expression tag
Gly 1243	-	expression tag
Pro 1244	-	expression tag
Gly 1245	-	expression tag
His 1246	-	expression tag
His 1247	-	expression tag
His 1248	-	expression tag
His 1249	-	expression tag
His 1250	-	expression tag
His 1251	-	expression tag
His 1252	-	expression tag
His 1253	-	expression tag
Gly 1254	-	expression tag
Ser 1255	-	expression tag
Ala 1256	-	expression tag
Trp 1257	-	expression tag
Ser 1258	-	expression tag
His 1259	-	expression tag
Pro 1260	-	expression tag
Gln 1261	-	expression tag
Phe 1262	-	expression tag
Glu 1263	-	expression tag
Lys 1264	-	expression tag
Gly 1265	-	expression tag
Gly 1266	-	expression tag
Gly 1267	-	expression tag
Ser 1268	-	expression tag
Gly 1269	-	expression tag
Gly 1270	-	expression tag
Gly 1271	-	expression tag
Ser 1272	-	expression tag
Gly 1273	-	expression tag
Gly 1274	-	expression tag
Ser 1275	-	expression tag
Ala 1276	-	expression tag
Trp 1277	-	expression tag
Ser 1278	-	expression tag
His 1279	-	expression tag
Pro 1280	-	expression tag
Gln 1281	-	expression tag
Phe 1282	-	expression tag
Glu 1283	-	expression tag
Lys 1284	-	expression tag

Contents of the asymmetric unit

Polymers	Number of chains	3
	Total formula weight	167387.4
All*	Total formula weight	167387.4

*Water molecules are not included.