Mass: 26787.346 Da / Num. of mol.: 1 Source method: isolated from a genetically manipulated source Source: (gene. exp.) HOMO SAPIENS (human) / Production host: ESCHERICHIA COLI (E. coli) / References: UniProt: P51580, thiopurine S-methyltransferase
Mass: 18.015 Da / Num. of mol.: 231 / Source method: isolated from a natural source / Formula: H2O
Compound details
CATALYZES THE S-METHYLATION OF THIOPURINE DRUGS
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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: 2.4 Å3/Da / Density % sol: 48 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, hanging drop / pH: 7 Details: PROTEIN WAS CRYSTALLIZED IN THE PRESENCE OF 6-MERCAPTOPURINE-9-B, D-RIBOFURANOSIDE (PROTEIN: 6-MP-RIBOFURANOSIDE= 1:10) USING THE HANGING DROP VAPOR DIFFUSION METHOD AT 20C BY MIXING 1.5 UL ...Details: PROTEIN WAS CRYSTALLIZED IN THE PRESENCE OF 6-MERCAPTOPURINE-9-B, D-RIBOFURANOSIDE (PROTEIN: 6-MP-RIBOFURANOSIDE= 1:10) USING THE HANGING DROP VAPOR DIFFUSION METHOD AT 20C BY MIXING 1.5 UL OF THE PROTEIN SOLUTION WITH 1.5 UL OF THE RESERVOIR SOLUTION CONTAINING 24% PEG3350, 0.2 M KCNS, 0.1 M BISTRIS PROPANE, PH 7.0.
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9797474 Å / Relative weight: 1
Reflection
Resolution: 1.58→36.39 Å / Num. obs: 67746 / % possible obs: 99 % / Observed criterion σ(I): 5 / Redundancy: 7.09 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 11.8
Reflection shell
Resolution: 1.58→1.64 Å / Redundancy: 4.24 % / Rmerge(I) obs: 0.27 / Mean I/σ(I) obs: 4.1 / % possible all: 92.9
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
d*TREK
datareduction
d*TREK
datascaling
Refinement
Method to determine structure: SAD / Resolution: 1.58→60.41 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.931 / SU B: 1.785 / SU ML: 0.066 / Cross valid method: THROUGHOUT / ESU R: 0.1 / ESU R Free: 0.102 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.249
1756
5 %
RANDOM
Rwork
0.213
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obs
0.214
33511
98.5 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK