Mass: 373.329 Da / Num. of mol.: 1 / Source method: obtained synthetically / Formula: C19H14F3N3O2
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.27 Å3/Da / Density % sol: 45.84 %
Crystal grow
Temperature: 277 K / Method: microbatch under oil Details: 16 % PEG 8000, 0.1 M NaCacodylate pH 6.2, 0.2 M MgAcetate, MICROBATCH UNDER OIL, temperature 277K
Resolution: 2.7→32 Å / Cross valid method: THROUGHOUT / Stereochemistry target values: Engh & Huber Details: Due to a feature in the refinement program, the structure was refined with OXT on one or more residues that is not the terminal residue of the sequence. In all these instances the OXT was ...Details: Due to a feature in the refinement program, the structure was refined with OXT on one or more residues that is not the terminal residue of the sequence. In all these instances the OXT was changed to N of the next residue. DUE TO THE HIGH OVERALL TEMPERATURE FACTOR IN THESE CRYSTALS THE DENSITY MAPS LOOKED MUCH LOWER RESOLUTION THAN 2.7 A. AS A RESULT, NO WATER MOLECULES WERE ADDED. THE ELECTRON DENSITY FOR THE INHIBITOR IS WEAK, BUT DEFINITELY PRESENT. THE HIGH OVERALL B-VALUE IS PROBABLY CORRELATED WITH THE DIFFICULTY IN GETTING A MODEL WHICH GIVES A LOW R-FACTOR FOR THIS CRYSTAL FORM.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.314
422
4.8 %
RANDOM
Rwork
0.264
-
-
-
obs
0.267
8864
-
-
Displacement parameters
Biso mean: 80.24 Å2
Refinement step
Cycle: LAST / Resolution: 2.7→32 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2182
0
27
0
2209
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
t_bond_d
0.01
X-RAY DIFFRACTION
t_angle_deg
1.16
+
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