Thank you for using RCSB. The following geometrical and stereochemical features have been calculated for your structure: CLOSE CONTACTS -------------- ==> Close contacts in same asymmetric unit. Distances smaller than 2.2 Angstroms are considered as close contacts. Chain Atom Res Seq Chain Atom Res Seq Symm_Code Distance ------------------------------------------------------------------------- C O6 BMA 3 - C C1 MAN 7 ( 1, 5, 5, 5) Dist = 1.39 D O3 BMA 3 - D C1 MAN 4 ( 1, 5, 5, 5) Dist = 1.40 C O3 BMA 3 - C C1 MAN 4 ( 1, 5, 5, 5) Dist = 1.41 C O2 MAN 7 - C C1 NAG 8 ( 1, 5, 5, 5) Dist = 1.42 C O4 NAG 2 - C C1 BMA 3 ( 1, 5, 5, 5) Dist = 1.43 D O6 BMA 3 - D C1 MAN 7 ( 1, 5, 5, 5) Dist = 1.43 C O4 NAG 1 - C C1 NAG 2 ( 1, 5, 5, 5) Dist = 1.43 D O6 NAG 1 - D C1 FUC 11 ( 1, 5, 5, 5) Dist = 1.43 C O2 MAN 4 - C C1 NAG 5 ( 1, 5, 5, 5) Dist = 1.44 D O2 MAN 4 - D C1 NAG 5 ( 1, 5, 5, 5) Dist = 1.44 D O4 NAG 1 - D C1 NAG 2 ( 1, 5, 5, 5) Dist = 1.44 C O6 NAG 1 - C C1 FUC 11 ( 1, 5, 5, 5) Dist = 1.44 D O2 MAN 7 - D C1 NAG 8 ( 1, 5, 5, 5) Dist = 1.45 D O4 NAG 2 - D C1 BMA 3 ( 1, 5, 5, 5) Dist = 1.45 ==> Close contacts based on crystal symmetry. Distances smaller than 2.2 Angstroms are considered as close contacts. BOND DISTANCES AND ANGLES ------------------------- ==> Bond and angle checks are performed by first computing the average rms error for all bonds and angles relative to standard values for nucleotide units [L. Clowney et al., Geometric Parameters in Nucleic Acids: Nitrogenous Bases, J.Am.Chem.Soc. 1996, 118, 509-518; A. Gelbin et al., Geometric Parameters in Nucleic Acids: Sugar and Phosphate Constituents, J.Am.Chem.Soc. 1996, 118, 519-529] and amino acid units [R.A. Engh and R. Huber, Structure quality and target parameters, International Tables for Crystallography, Volume F, 2001, 382-392]. Any bond or angle which deviates from the dictionary values by more than six times this computed rms error is identified as an outlier. *** Covalent Bond Lengths: The overall RMS deviation for covalent bonds relative to the standard dictionary is 0.014 Angstroms All covalent bonds lie within a 6.0*RMSD range about the standard dictionary values. *** Covalent Angle Values: The overall RMS deviation for covalent angles relative to the standard dictionary is 1.4 degrees. All covalent bond angles lie within a 6.0*RMSD range about the standard dictionary values. TORSION ANGLES -------------- The torsion angle distributions have been checked. Refer to the Procheck and/or Nucheck results on the RCSB Validation Report page. ==> The following table contains a list of torsion angles outside the expected Ramachandran regions [GJ. Kleywegt and TA. Jones, PHI/PSI-chology: Ramachandran Revisited, Structure 1996, 4, 1395 - 1400]. Residue Chain Sequence PSI PHI PRO A 374 -178.52 -68.48 . . . distorted, but acceptable ASN B 297 31.66 -80.47 . . . distorted, but acceptable CHIRALITY --------- The chirality has been checked. O1P, O2P, and hydrogen atoms which do not follow the conventions defined by IUBMB (Liebecq, C. Compendium of Biochemical Nomenclature and Related Documents, 2nd ed.; Portland Press: London and Chapel Hill, 1992) and IUPAC (J.L. Markley, A. Bax, Y. Arata, C.W. Hilbers, R. Kaptein, B.D. Sykes, P.E. Wright and K. Wuthrich, Recommendations for the Presentation of NMR Structures of Proteins and Nucleic Acids, Pure & Appl. Chem., Vol. 70, pp. 117-142, 1998) will be standardized at the time of processing; there is no need to change these labels in your coordinate file. Any other stereochemical violations are listed below. SOLVENT ------- The following solvent molecules are further than 3.5 Angstroms away from macromolecule atoms in the asymmetric unit that are available for hydrogen bonding. Solvent molecules in extended hydration shells separated by 3.5 Angstroms or less are not listed. HETATM 3904 O HOH X 352 16.981 -6.694 23.016 1.00 48.64 O HETATM 3905 O HOH X 353 17.029 -4.746 25.109 1.00 49.14 O HETATM 3917 O HOH X 365 -9.900 -15.727 34.533 1.00 28.17 O HETATM 3933 O HOH X 381 6.305 5.829 44.783 1.00 41.33 O HETATM 3945 O HOH X 393 -4.046 16.025 74.600 1.00 39.42 O HETATM 3961 O HOH X 409 -11.017 -17.944 37.448 1.00 52.78 O HETATM 3983 O HOH X 433 8.251 -5.091 13.241 1.00 52.59 O HETATM 3988 O HOH X 438 -4.266 13.847 72.994 1.00 41.96 O All listed water molecules are not further than 3.6 Angstroms away from hydrogen bonding partners The coordinates for water molecules which could be translated back into the asymmetric unit are listed. If you do not indicate otherwise we will replace the solvent coordinates in the entry with the ones below: WARNING: Please provide the total number of crystallographically unique observed reflections for the experiment. WARNING: Please provide the high resolution for data collection. WARNING: Please provide the low resolution for data collection.