Mass: 18.015 Da / Num. of mol.: 47 / Source method: isolated from a natural source / Formula: H2O
Compound details
UPON REACTION THE INHIBITOR COVALENTLY BINDS TO THE SG ATOM OF CYS 285 OF THE ENZYME (CHAIN A) ...UPON REACTION THE INHIBITOR COVALENTLY BINDS TO THE SG ATOM OF CYS 285 OF THE ENZYME (CHAIN A) FORMING A TETRAHEDRAL HEMITHIOACETYL.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.84 Å3/Da / Density % sol: 56.66 %
Crystal grow
Temperature: 276 K / Method: vapor diffusion, hanging drop / pH: 7.5 Details: pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 276K
Resolution: 2.6→2.8 Å / Redundancy: 4 % / Rmerge(I) obs: 0.569 / Mean I/σ(I) obs: 2.4 / Num. unique all: 2043 / % possible all: 98.2
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Processing
Software
Name
Version
Classification
CrystalClear
datacollection
X-PLOR
modelbuilding
X-PLOR
refinement
XDS
datareduction
MAR345
SCALE
datacollection
X-PLOR
phasing
Refinement
Method to determine structure: FOURIER SYNTHESIS / Resolution: 2.6→25 Å / σ(F): 2 / Stereochemistry target values: Engh & Huber Details: STRUCTURE FACTOR VALIDATION DOES NOT YIELD GOOD AGREEMENT BETWEEN THE REPORTED AND CALCULATED R VALUES. AUTHORS STATES THAT THE STRUCTURE WAS DEPOSITED SEVERAL YEARS AGO IN AN INTERNAL ...Details: STRUCTURE FACTOR VALIDATION DOES NOT YIELD GOOD AGREEMENT BETWEEN THE REPORTED AND CALCULATED R VALUES. AUTHORS STATES THAT THE STRUCTURE WAS DEPOSITED SEVERAL YEARS AGO IN AN INTERNAL DATABASE AT THE MICHIGAN LABS OF PFIZER, INC. WITH THE CLOSURE OF THAT SITE, THE FILES SUBMITTED TO PDB ARE THE ONLY DATA THEY HAVE FOR THIS STRUCTURE.
Rfactor
Num. reflection
Selection details
Rwork
0.188
-
-
all
0.214
11574
-
obs
0.214
10574
-
Rfree
-
1000
Random
Refinement step
Cycle: LAST / Resolution: 2.6→25 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1996
0
30
47
2073
+
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