REMARK 2 REMARK 2 RESOLUTION. 8.50 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 SOFTWARE PACKAGES : RSREF REMARK 3 RECONSTRUCTION SCHEMA : COMMON-LINES REMARK 3 REMARK 3 EM MAP-MODEL FITTING AND REFINEMENT REMARK 3 PDB ENTRY : 1LP3 REMARK 3 REFINEMENT SPACE : REAL REMARK 3 REFINEMENT PROTOCOL : RIGID BODY REMARK 3 REFINEMENT TARGET : LEAST-SQUARES DIFFERENCE BETWEEN REMARK 3 EXPERIMENTAL & MODEL COULOMBIC REMARK 3 POTENTIAL REMARK 3 OVERALL ANISOTROPIC B VALUE : 0.000 REMARK 3 REMARK 3 FITTING PROCEDURE : RIGID BODY REMARK 3 REMARK 3 EM IMAGE RECONSTRUCTION STATISTICS REMARK 3 NOMINAL PIXEL SIZE (ANGSTROMS) : 2.450 REMARK 3 ACTUAL PIXEL SIZE (ANGSTROMS) : 2.450 REMARK 3 EFFECTIVE RESOLUTION (ANGSTROMS) : 8.500 REMARK 3 NUMBER OF PARTICLES : 11898 REMARK 3 CTF CORRECTION METHOD : WHOLE IMAGE REMARK 3 REMARK 3 EM RECONSTRUCTION MAGNIFICATION CALIBRATION: NULL REMARK 3 REMARK 3 OTHER DETAILS: A20 FAB' WAS MODELED AS THE COMBINATION OF A REMARK 3 HOMOLOGY MODEL AND SEQUENCE SEGMENTS EXCERPTED FROM PDB ENTRY REMARK 3 1OSP (SEE REMARK 999 FOR DETAILS). THE AUTHORS STATE THAT ANY REMARK 3 INCORRECT PEPTIDE BOND LENGTHS IN THIS ENTRY ARE THE RESULT OF REMARK 3 RIGID-BODY FITTING TO A LOW-RESOLUTION MAP OR ARE INHERITED REMARK 3 DIRECTLY FROM PDB ENTRY 1OSP. REMARK 4 REMARK 4 3J1S COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 24-MAY-12. REMARK 100 THE RCSB ID CODE IS RCSB160142. REMARK 245 REMARK 245 EXPERIMENTAL DETAILS REMARK 245 RECONSTRUCTION METHOD : SINGLE PARTICLE REMARK 245 SPECIMEN TYPE : VITREOUS ICE (CRYO EM) REMARK 245 REMARK 245 ELECTRON MICROSCOPE SAMPLE REMARK 245 SAMPLE TYPE : PARTICLE REMARK 245 PARTICLE TYPE : ICOSAHEDRAL REMARK 245 NAME OF SAMPLE : ADENO-ASSOCIATED VIRUS-2 IN REMARK 245 COMPLEX WITH MONOCLONAL ANTIBODY REMARK 245 A20 REMARK 245 SAMPLE CONCENTRATION (MG ML-1) : 0.14 REMARK 245 SAMPLE SUPPORT DETAILS : 400 MESH CARBON GRID WITH HOLEY REMARK 245 CARBON SUPPORT REMARK 245 SAMPLE VITRIFICATION DETAILS : BLOT FOR 2.0 SECONDS BEFORE REMARK 245 PLUNGING INTO LIQUID ETHANE (FEI REMARK 245 VITROBOT MARK IV). REMARK 245 SAMPLE BUFFER : 100 MM HEPES, 50 MM MAGNESIUM REMARK 245 CHLORIDE, 5% GLYCEROL REMARK 245 PH : 7.20 REMARK 245 SAMPLE DETAILS : INFECTIOUS DNA-CONTAINING REMARK 245 PARTICLE (DNA NOT RESOLVED) REMARK 245 REMARK 245 DATA ACQUISITION REMARK 245 DATE OF EXPERIMENT : 23-FEB-11 REMARK 245 NUMBER OF MICROGRAPHS-IMAGES : 1503 REMARK 245 TEMPERATURE (KELVIN) : 93.00 REMARK 245 MICROSCOPE MODEL : FEI TITAN KRIOS REMARK 245 DETECTOR TYPE : GATAN ULTRASCAN CCD REMARK 245 MINIMUM DEFOCUS (NM) : -500.00 REMARK 245 MAXIMUM DEFOCUS (NM) : -4000.00 REMARK 245 MINIMUM TILT ANGLE (DEGREES) : 0.00 REMARK 245 MAXIMUM TILT ANGLE (DEGREES) : 0.00 REMARK 245 NOMINAL CS : 2.70 REMARK 245 IMAGING MODE : BRIGHTFIELD REMARK 245 ELECTRON DOSE (ELECTRONS NM**-2) : 15.00 REMARK 245 ILLUMINATION MODE : SPOTSCAN REMARK 245 NOMINAL MAGNIFICATION : 37000 REMARK 245 CALIBRATED MAGNIFICATION : 39775 REMARK 245 SOURCE : FIELD EMISSION GUN REMARK 245 ACCELERATION VOLTAGE (KV) : 120 REMARK 245 IMAGING DETAILS : NULL REMARK 247 REMARK 247 ELECTRON MICROSCOPY REMARK 247 THE COORDINATES IN THIS ENTRY WERE GENERATED FROM ELECTRON REMARK 247 MICROSCOPY DATA. PROTEIN DATA BANK CONVENTIONS REQUIRE REMARK 247 THAT CRYST1 AND SCALE RECORDS BE INCLUDED, BUT THE VALUES REMARK 247 ON THESE RECORDS ARE MEANINGLESS EXCEPT FOR THE CALCULATION REMARK 247 OF THE STRUCTURE FACTORS. REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 300 THE ASSEMBLY REPRESENTED IN THIS ENTRY HAS REGULAR REMARK 300 ICOSAHEDRAL POINT SYMMETRY (SCHOENFLIES SYMBOL = I). REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 APPLY THE FOLLOWING TO CHAINS: L, H, A REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 2 0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT2 2 0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT3 2 -0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT1 3 -0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT2 3 0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT3 3 -0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT1 4 -0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT2 4 -0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT3 4 -0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT1 5 0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT2 5 -0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT3 5 -0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT1 6 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 6 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT3 6 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT1 7 -0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT2 7 -0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT3 7 -0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT1 8 0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT2 8 -0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT3 8 -0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT1 9 0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT2 9 0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT3 9 -0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT1 10 -0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT2 10 0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT3 10 -0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT1 11 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 11 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT3 11 0.000000 0.000000 -1.000000 0.00000 REMARK 350 BIOMT1 12 0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT2 12 -0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT3 12 0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT1 13 -0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT2 13 -0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT3 13 0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT1 14 -0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT2 14 0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT3 14 0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT1 15 0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT2 15 0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT3 15 0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT1 16 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 16 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 16 0.000000 0.000000 -1.000000 0.00000 REMARK 350 BIOMT1 17 -0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT2 17 0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT3 17 0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT1 18 0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT2 18 0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT3 18 0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT1 19 0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT2 19 -0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT3 19 0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT1 20 -0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT2 20 -0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT3 20 0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT1 21 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT2 21 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT3 21 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT1 22 -0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT2 22 -0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT3 22 -0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT1 23 -0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT2 23 -0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT3 23 0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT1 24 0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT2 24 -0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT3 24 0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT1 25 0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT2 25 -0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT3 25 -0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT1 26 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT2 26 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT3 26 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT1 27 0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT2 27 -0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT3 27 0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT1 28 0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT2 28 -0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT3 28 -0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT1 29 -0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT2 29 -0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT3 29 -0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT1 30 -0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT2 30 -0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT3 30 0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT1 31 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT2 31 0.000000 0.000000 -1.000000 0.00000 REMARK 350 BIOMT3 31 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT1 32 0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT2 32 0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT3 32 -0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT1 33 0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT2 33 0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT3 33 0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT1 34 -0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT2 34 0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT3 34 0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT1 35 -0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT2 35 0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT3 35 -0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT1 36 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT2 36 0.000000 0.000000 -1.000000 0.00000 REMARK 350 BIOMT3 36 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT1 37 -0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT2 37 0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT3 37 0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT1 38 -0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT2 38 0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT3 38 -0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT1 39 0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT2 39 0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT3 39 -0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT1 40 0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT2 40 0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT3 40 0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT1 41 0.000000 0.000000 -1.000000 0.00000 REMARK 350 BIOMT2 41 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT3 41 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT1 42 0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT2 42 -0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT3 42 0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT1 43 0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT2 43 0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT3 43 0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT1 44 0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT2 44 0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT3 44 -0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT1 45 0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT2 45 -0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT3 45 -0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT1 46 0.000000 0.000000 -1.000000 0.00000 REMARK 350 BIOMT2 46 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT3 46 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT1 47 0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT2 47 0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT3 47 -0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT1 48 0.809017 0.309017 -0.500000 0.00000 REMARK 350 BIOMT2 48 -0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT3 48 -0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT1 49 0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT2 49 -0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT3 49 0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT1 50 0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT2 50 0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT3 50 0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT1 51 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT2 51 -1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT3 51 0.000000 -1.000000 0.000000 0.00000 REMARK 350 BIOMT1 52 -0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT2 52 -0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT3 52 -0.809017 -0.309017 -0.500000 0.00000 REMARK 350 BIOMT1 53 -0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT2 53 0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT3 53 -0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT1 54 -0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT2 54 0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT3 54 0.500000 0.809017 0.309017 0.00000 REMARK 350 BIOMT1 55 -0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT2 55 -0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT3 55 0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT1 56 0.000000 0.000000 1.000000 0.00000 REMARK 350 BIOMT2 56 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT3 56 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT1 57 -0.309017 -0.500000 0.809017 0.00000 REMARK 350 BIOMT2 57 0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT3 57 0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT1 58 -0.809017 -0.309017 0.500000 0.00000 REMARK 350 BIOMT2 58 -0.309017 -0.500000 -0.809017 0.00000 REMARK 350 BIOMT3 58 0.500000 -0.809017 0.309017 0.00000 REMARK 350 BIOMT1 59 -0.809017 0.309017 0.500000 0.00000 REMARK 350 BIOMT2 59 -0.309017 0.500000 -0.809017 0.00000 REMARK 350 BIOMT3 59 -0.500000 -0.809017 -0.309017 0.00000 REMARK 350 BIOMT1 60 -0.309017 0.500000 0.809017 0.00000 REMARK 350 BIOMT2 60 0.500000 0.809017 -0.309017 0.00000 REMARK 350 BIOMT3 60 -0.809017 0.309017 -0.500000 0.00000 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 O LYS L 107 OE1 GLN L 166 1.28 REMARK 500 CB LYS L 107 OG SER L 171 1.39 REMARK 500 O LYS L 107 CD GLN L 166 1.53 REMARK 500 C LYS L 107 CD GLN L 166 1.73 REMARK 500 O LYS L 107 CG GLN L 166 2.01 REMARK 500 OE1 GLU A 531 OE1 GLU A 563 2.03 REMARK 500 NE2 HIS A 526 OE1 GLU A 563 2.09 REMARK 500 OG SER H 119 O ALA H 121 2.09 REMARK 500 OD2 ASP A 561 OE1 GLU A 563 2.10 REMARK 500 C LYS L 107 OE1 GLN L 166 2.11 REMARK 500 C LYS L 107 CG GLN L 166 2.14 REMARK 500 OE2 GLU A 531 OD2 ASP A 561 2.14 REMARK 500 OE1 GLU L 105 OH TYR L 173 2.17 REMARK 500 OE1 GLU A 531 OE2 GLU A 563 2.17 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 ARG L 211 C ASN L 212 N -0.190 REMARK 500 ASN L 212 C GLU L 213 N -0.183 REMARK 500 ASP H 2 N ASP H 2 CA 0.151 REMARK 500 ASP H 2 CA ASP H 2 C 0.172 REMARK 500 SER H 1 C ASP H 2 N 0.170 REMARK 500 VAL H 3 N VAL H 3 CA 0.132 REMARK 500 ASP H 2 C VAL H 3 N 0.153 REMARK 500 PRO H 133 C GLY H 134 N 0.252 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 MET L 4 CG - SD - CE ANGL. DEV. = -10.4 DEGREES REMARK 500 ARG L 211 O - C - N ANGL. DEV. = -17.4 DEGREES REMARK 500 PRO H 133 CA - C - N ANGL. DEV. = -27.2 DEGREES REMARK 500 PRO H 133 O - C - N ANGL. DEV. = 26.7 DEGREES REMARK 500 GLY H 134 C - N - CA ANGL. DEV. = -12.9 DEGREES REMARK 500 PRO A 436 C - N - CA ANGL. DEV. = 10.3 DEGREES REMARK 500 PRO A 519 C - N - CD ANGL. DEV. = -16.7 DEGREES REMARK 500 PRO A 630 C - N - CA ANGL. DEV. = 9.1 DEGREES REMARK 500 LEU A 633 CA - CB - CG ANGL. DEV. = -19.5 DEGREES REMARK 500 PRO A 657 C - N - CA ANGL. DEV. = 9.1 DEGREES REMARK 500 PRO A 696 C - N - CA ANGL. DEV. = 9.9 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 SER L 7 -92.21 -62.75 REMARK 500 ALA L 51 -29.29 73.36 REMARK 500 THR L 52 -6.22 -140.04 REMARK 500 ALA L 84 179.38 168.29 REMARK 500 LYS L 169 -63.01 -107.97 REMARK 500 ASN L 190 -65.36 -107.32 REMARK 500 THR L 200 9.24 -65.51 REMARK 500 ASN L 212 68.74 -105.24 REMARK 500 ASP H 2 164.49 170.28 REMARK 500 VAL H 3 -158.70 174.26 REMARK 500 LEU H 5 146.67 112.01 REMARK 500 PRO H 15 -72.38 -45.98 REMARK 500 SER H 32 -10.76 74.17 REMARK 500 TYR H 34 148.98 67.57 REMARK 500 ASN H 45 -37.65 167.55 REMARK 500 ALA H 93 176.61 178.82 REMARK 500 GLU H 105 -163.94 -113.82 REMARK 500 TRP H 106 -129.96 -117.66 REMARK 500 CYS H 135 -178.85 -176.52 REMARK 500 PHE H 153 -74.62 -108.08 REMARK 500 SER H 156 103.14 89.54 REMARK 500 SER H 193 2.49 -69.58 REMARK 500 TRP H 195 -75.60 -87.22 REMARK 500 ASP A 219 -143.66 -179.41 REMARK 500 SER A 225 -5.66 -58.39 REMARK 500 CYS A 230 59.29 -150.86 REMARK 500 ASP A 231 -160.21 -103.85 REMARK 500 SER A 232 115.74 -175.08 REMARK 500 ARG A 238 -167.31 -114.10 REMARK 500 VAL A 239 126.51 179.51 REMARK 500 ASN A 254 38.50 37.67 REMARK 500 HIS A 255 -1.60 87.92 REMARK 500 SER A 264 -73.78 19.95 REMARK 500 ALA A 266 133.21 -6.55 REMARK 500 SER A 267 145.79 -37.70 REMARK 500 ASP A 269 -9.66 -54.37 REMARK 500 ASN A 285 47.66 -86.82 REMARK 500 PRO A 293 -78.99 -14.51 REMARK 500 LEU A 299 -70.63 -50.42 REMARK 500 LYS A 309 -52.19 -122.58 REMARK 500 ASP A 327 -128.10 47.62 REMARK 500 THR A 329 113.32 166.22 REMARK 500 ASN A 335 49.39 -107.02 REMARK 500 LEU A 336 -72.12 -8.37 REMARK 500 SER A 338 149.75 -31.03 REMARK 500 ASP A 345 38.39 -82.76 REMARK 500 SER A 346 -10.27 -36.17 REMARK 500 PRO A 351 105.30 -42.49 REMARK 500 LEU A 354 162.70 -43.10 REMARK 500 THR A 379 -156.14 -110.73 REMARK 500 REMARK 500 THIS ENTRY HAS 97 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: PLANAR GROUPS REMARK 500 REMARK 500 PLANAR GROUPS IN THE FOLLOWING RESIDUES HAVE A TOTAL REMARK 500 RMS DISTANCE OF ALL ATOMS FROM THE BEST-FIT PLANE REMARK 500 BY MORE THAN AN EXPECTED VALUE OF 6*RMSD, WITH AN REMARK 500 RMSD 0.02 ANGSTROMS, OR AT LEAST ONE ATOM HAS REMARK 500 AN RMSD GREATER THAN THIS VALUE REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI RMS TYPE REMARK 500 TYR A 413 0.07 SIDE CHAIN REMARK 500 TYR A 612 0.08 SIDE CHAIN REMARK 500 TYR A 730 0.07 SIDE CHAIN REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 ARG L 211 -16.17 REMARK 500 ASN L 212 16.42 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CHIRAL CENTERS REMARK 500 REMARK 500 UNEXPECTED CONFIGURATION OF THE FOLLOWING CHIRAL REMARK 500 CENTER(S) USING IMPROPER CA--C--CB--N CHIRALITY REMARK 500 FOR AMINO ACIDS AND C1'--O4'--N1(N9)--C2' FOR REMARK 500 NUCLEIC ACIDS OR EQUIVALENT ANGLE REMARK 500 M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,6X,F5.1,6X,A1,10X,A1,3X,A16) REMARK 500 REMARK 500 M RES CSSEQI IMPROPER EXPECTED FOUND DETAILS REMARK 500 ASP H 2 23.5 L L OUTSIDE RANGE REMARK 500 VAL H 3 20.0 L L OUTSIDE RANGE REMARK 500 TRP H 106 18.4 L L OUTSIDE RANGE REMARK 500 PHE H 153 22.8 L L OUTSIDE RANGE REMARK 500 VAL A 611 23.3 L L OUTSIDE RANGE REMARK 500 REMARK 500 REMARK: NULL REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: EMD-5424 RELATED DB: EMDB REMARK 900 STRUCTURE OF ADENO-ASSOCIATED VIRUS-2 IN COMPLEX WITH REMARK 900 NEUTRALIZING MONOCLONAL ANTIBODY A20 REMARK 900 RELATED ID: 1LP3 RELATED DB: PDB REMARK 900 STRUCTURE OF THE NATIVE VIRUS, AAV-2 REMARK 999 REMARK 999 SEQUENCE REMARK 999 DUE TO IN-FRAME ALTERNATIVE SPLICING, THE AAV-2 CAPSID PROTEIN IN REMARK 999 THIS ENTRY IS A 1:1:10 MIXTURE OF ISOFORMS VP1, VP2, AND VP3. THE REMARK 999 SEQUENCE MODELED (UNP RESIDUES 217-735) IS COMMON TO ALL THREE REMARK 999 ISOFORMS. THE VARIABLE DOMAINS OF FAB' A20 (RESIDUES 1-107 OF THE REMARK 999 LIGHT CHAIN AND RESIDUES 1-120 OF THE HEAVY CHAIN) ARE A HOMOLOGY REMARK 999 MODEL DERIVED FROM SEQUENCING INFORMATION. THE CONSERVED CONSTANT REMARK 999 DOMAINS (RESIDUES 108-214 OF THE LIGHT CHAIN AND RESIDUES 121-218 REMARK 999 OF THE HEAVY CHAIN) ARE FROM PDB ENTRY 1OSP AND ARE AN REMARK 999 APPROXIMATION OF THE ACTUAL SEQUENCE OF FAB' A20.