Mass: 18.015 Da / Num. of mol.: 64 / Source method: isolated from a natural source / Formula: H2O
-
Details
Nonpolymer details
2-O-SULFO-ALPHA-L-IDOPYRANURONIC ACID (IDS): THE OLIGOSACCHARIDE CHAIN IDS-SGN IS CONTINUOUS ...2-O-SULFO-ALPHA-L-IDOPYRANURONIC ACID (IDS): THE OLIGOSACCHARIDE CHAIN IDS-SGN IS CONTINUOUS RUNNING THROUGH SEVERAL UNIT CELLS. N,O6-DISULFO-GLUCOSAMINE (SGN): THE OLIGOSACCHARIDE CHAIN IDS-SGN IS CONTINUOUS RUNNING THROUGH SEVERAL UNIT CELLS.
Sequence details
CONSTRUCT CONTAINS TWO ADDITIONAL N-TERMINAL RESIDUES (MA) AND 6 ADDITIONAL C-TERMINAL RESIDUES (HHHHHH)
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.45 Å3/Da / Density % sol: 49.72 % / Description: NONE
Crystal grow
pH: 8.5 Details: 100 MM TRIS-HCL PH 8.5; 200 MM SODIUM ACETATE; 30% (W/V) PEG 4000; 8% (V/V) 1,1,1,3,3, 3-HEXAFLUORO-2-PROPANOL
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.86 Å / Relative weight: 1
Reflection
Resolution: 2.36→22.33 Å / Num. obs: 15713 / % possible obs: 99.8 % / Observed criterion σ(I): 0 / Redundancy: 6.4 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 18.8
Reflection shell
Resolution: 2.35→2.42 Å / Redundancy: 5.5 % / Rmerge(I) obs: 0.63 / Mean I/σ(I) obs: 2.7 / % possible all: 99.9
-
Processing
Software
Name
Version
Classification
REFMAC
5.7.0032
refinement
XDS
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.36→22 Å / Cor.coef. Fo:Fc: 0.953 / Cor.coef. Fo:Fc free: 0.946 / SU B: 15.271 / SU ML: 0.189 / Cross valid method: THROUGHOUT / ESU R: 0.396 / ESU R Free: 0.238 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE OLIGOSACCHARIDE CHAIN IDS-SGN IS PRESENT IN TWO DISTINCT CONFORMATIONS WHICH ARE SYMMETRY MATES. ONLY ONE CONFORMATION IS PRESENT IN ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE OLIGOSACCHARIDE CHAIN IDS-SGN IS PRESENT IN TWO DISTINCT CONFORMATIONS WHICH ARE SYMMETRY MATES. ONLY ONE CONFORMATION IS PRESENT IN THE PDB FILE WITH 0.50 OCCCUPANCY, SINCE THE OTHER CAN BE GENERATED BY APPLYING THE SYMMETRY OPERATIONS OF THE SPACE GROUP.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23227
783
5 %
RANDOM
Rwork
0.20076
-
-
-
obs
0.20225
14900
99.68 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK