Mass: 18.015 Da / Num. of mol.: 204 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN A, ARG 102 TO TRP ENGINEERED RESIDUE IN CHAIN A, TYR 179 TO ASP
Sequence details
GSH ON N-TERMINUS FROM CLEAVED HEXA-HISTIDINE TAG
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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: 2.54 Å3/Da / Density % sol: 55.4 % / Description: NONE
Crystal grow
Temperature: 291 K / Method: vapor diffusion / pH: 6.75 Details: PROTEIN (10 MG/ML, 20 MM TRIS PH 7.5, 20 MM NACL, 3 MM ACCOA) PRECIPITANT (20% PEG3350, 200 MM CAACETATE, 100 MM NACACODYLATE PH 6.75) SOAK 10 MM PARMOMYCIN GROWN BY VAPOR DIFFUSION UNDER ...Details: PROTEIN (10 MG/ML, 20 MM TRIS PH 7.5, 20 MM NACL, 3 MM ACCOA) PRECIPITANT (20% PEG3350, 200 MM CAACETATE, 100 MM NACACODYLATE PH 6.75) SOAK 10 MM PARMOMYCIN GROWN BY VAPOR DIFFUSION UNDER OIL AT 18 DEGREES CELSIUS.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.8→28.67 Å / Num. obs: 23603 / % possible obs: 99.5 % / Observed criterion σ(I): 0 / Redundancy: 7 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 34.6
Reflection shell
Resolution: 1.8→1.9 Å / Redundancy: 4 % / Rmerge(I) obs: 0.22 / Mean I/σ(I) obs: 5.4 / % possible all: 96.6
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.8→147.44 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.936 / SU B: 2.017 / SU ML: 0.065 / Cross valid method: THROUGHOUT / ESU R: 0.112 / ESU R Free: 0.11 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.217
1213
5.1 %
RANDOM
Rwork
0.184
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obs
0.186
22389
99.3 %
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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