Mass: 18.015 Da / Num. of mol.: 39 / Source method: isolated from a natural source / Formula: H2O
Compound details
RESIDUE 94 IS A CYSTEINE IN WILD TYPE P15 PROTEIN. PEPTIDE CONTAINING THIS CYSTEINE CRYSTALLIZES ...RESIDUE 94 IS A CYSTEINE IN WILD TYPE P15 PROTEIN. PEPTIDE CONTAINING THIS CYSTEINE CRYSTALLIZES ISOMORPHOUSLY WITH THE ALANINE MUTANT, WAS SOLVED TO 1.8A RESOLUTION (R FACTOR .190 AND HAS A STRUCTURE IS VIRTUALLY IDENTICAL TO THAT OF THE MUTANT. TO GENERATE THE WILD-TYPE MODEL, REPLACE ALA 94 WITH CYSTEINE IN ITS MOST COMMON ROTAMER.
Sequence details
AN AMINO TERMINAL METHIONINE WAS PRESENT AS AN EXPRESSION ARTIFACT. DENSITY FOR THIS METHIONINE WAS ...AN AMINO TERMINAL METHIONINE WAS PRESENT AS AN EXPRESSION ARTIFACT. DENSITY FOR THIS METHIONINE WAS NOT VISIBLE IN THE ELECTRON DENSITY. RESIDUE ASP 45 WAS NOT VISIBLE IN THE ELECTRON DENSITY. RESIDUE ASP 98 WAS INCLUDED IN REFINEMENT BUT ITS ATOMS HAVE HIGH B FACTORS AND ITS POSITION SHOULD BE CONSIDERED AMBIGUOUS. THE CHLORIDE ION WAS NOT INCLUDED IN THE REFINEMENT.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION
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Sample preparation
Crystal
Density Matthews: 2.02 Å3/Da / Density % sol: 39.18 %
Crystal grow
*PLUS
pH: 5.6 / Method: vapor diffusion
Components of the solutions
*PLUS
ID
Conc.
Common name
Crystal-ID
Sol-ID
Chemical formula
1
1.6M
1
reservoir
NaCl
2
50mM
1
reservoir
KPO4
3
2.5 %
PEG8000
1
reservoir
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Data collection
Diffraction source
Wavelength: 1.5418
Detector
Type: SIEMENS / Detector: AREA DETECTOR
Radiation
Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
*PLUS
Highest resolution: 1.7 Å / Lowest resolution: 20 Å / % possible obs: 96 % / Rmerge(I) obs: 0.061
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Processing
Software
Name
Classification
BUDDHA
datacollection
X-PLOR
refinement
BUDDHA
datareduction
Refinement
Resolution: 1.7→20 Å / σ(F): 2
Rfactor
Num. reflection
% reflection
Rfree
0.234
402
7.6 %
Rwork
0.169
-
-
obs
0.169
5295
99.6 %
Refinement step
Cycle: LAST / Resolution: 1.7→20 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
413
0
1
39
453
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
x_bond_d
0.017
X-RAY DIFFRACTION
x_bond_d_na
X-RAY DIFFRACTION
x_bond_d_prot
X-RAY DIFFRACTION
x_angle_d
X-RAY DIFFRACTION
x_angle_d_na
X-RAY DIFFRACTION
x_angle_d_prot
X-RAY DIFFRACTION
x_angle_deg
2.385
X-RAY DIFFRACTION
x_angle_deg_na
X-RAY DIFFRACTION
x_angle_deg_prot
X-RAY DIFFRACTION
x_dihedral_angle_d
X-RAY DIFFRACTION
x_dihedral_angle_d_na
X-RAY DIFFRACTION
x_dihedral_angle_d_prot
X-RAY DIFFRACTION
x_improper_angle_d
X-RAY DIFFRACTION
x_improper_angle_d_na
X-RAY DIFFRACTION
x_improper_angle_d_prot
X-RAY DIFFRACTION
x_mcbond_it
X-RAY DIFFRACTION
x_mcangle_it
X-RAY DIFFRACTION
x_scbond_it
X-RAY DIFFRACTION
x_scangle_it
Software
*PLUS
Name: X-PLOR / Classification: refinement
Refinement
*PLUS
Solvent computation
*PLUS
Displacement parameters
*PLUS
+
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