SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN ... SHEET THE SHEET STRUCTURE OF THIS MOLECULE IS BIFURCATED. IN ORDER TO REPRESENT THIS FEATURE IN THE SHEET RECORDS BELOW, TWO SHEETS ARE DEFINED.
Mass: 18.015 Da / Num. of mol.: 245 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.2 Å3/Da / Density % sol: 45 % / Description: NONE
Crystal grow
Temperature: 277 K / Method: vapor diffusion, hanging drop / pH: 8 Details: 100 MM TRIS-HCL, 1 MM ZNSO4, 2.5 M AMMONIUM SULFATE; 30 MM 2-MERCAPTOETHANOL, 0.5 MM 2-(3-METHOXYBENZYL)-6-O-SULFAMOYL-7-METHOXY-1,2,3,4- TETRAHYDROISOQUINOLINE, PH 8.0, VAPOUR DIFFUSION, ...Details: 100 MM TRIS-HCL, 1 MM ZNSO4, 2.5 M AMMONIUM SULFATE; 30 MM 2-MERCAPTOETHANOL, 0.5 MM 2-(3-METHOXYBENZYL)-6-O-SULFAMOYL-7-METHOXY-1,2,3,4- TETRAHYDROISOQUINOLINE, PH 8.0, VAPOUR DIFFUSION, HANGING DROP, TEMPERATURE 277K
Resolution: 1.49→25.93 Å / Cor.coef. Fo:Fc: 0.951 / Cor.coef. Fo:Fc free: 0.943 / SU B: 1.53 / SU ML: 0.059 / Cross valid method: THROUGHOUT / ESU R: 0.099 / ESU R Free: 0.093 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED REGIONS ARE NOT MODELLED. THIS INCLUDES RESIDUES FROM 73-SQDK-76
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.227
1730
5 %
RANDOM
Rwork
0.205
-
-
-
obs
0.206
33058
93.3 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK