Mass: 18.015 Da / Num. of mol.: 561 / Source method: isolated from a natural source / Formula: H2O
Sequence details
THIS CONSTRUCT (RESIDUE 23-414) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG ...THIS CONSTRUCT (RESIDUE 23-414) WAS EXPRESSED WITH A PURIFICATION TAG MGSDKIHHHHHHENLYFQG. THE TAG WAS REMOVED WITH TEV PROTEASE LEAVING ONLY A GLYCINE (0) FOLLOWED BY THE TARGET SEQUENCE.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.32 Å3/Da / Density % sol: 47.04 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.8 Details: 20.0000% polyethylene glycol 3350, 0.2000M potassium acetate, No Buffer pH 7.8, NANODROP, VAPOR DIFFUSION, SITTING DROP, temperature 293K
Resolution: 1.65→29.683 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.955 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 3.962 / SU ML: 0.061 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.092 / ESU R Free: 0.091 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 4. ETHYLENE GLYCOL (EDO) MOLECULES FROM THE CRYOPROTECTION SOLUTION ARE MODELED. 5. ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. ATOM RECORDS CONTAIN RESIDUAL B FACTORS ONLY. 4. ETHYLENE GLYCOL (EDO) MOLECULES FROM THE CRYOPROTECTION SOLUTION ARE MODELED. 5. ELECTRON DENSITY IN THE ACTIVE SITE IS SOMEWHAT DISORDERED. TWO CONFORMERS ARE MODELED IN THIS REGION. THE CONFORMER A MODEL IS SIMILAR TO THE MODEL FROM THE RELATED STRUCTURE 3KGX. ENDOGENOUS PYRIDOXAL-5'-PHOSPHATE (PLP) IS MODELED IN EACH CHAIN IN THE B CONFORMER BASED ON THE ELECTRON DENSITY AND HOMOLOGY TO PDB 1H0C. THE OCCUPANCY OF PLP WAS REDUCED TO 0.5 TO BETTER MATCH THE OBSERVED DENSITY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.198
4909
5 %
RANDOM
Rwork
0.169
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obs
0.171
98341
99.97 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
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