Mass: 18.015 Da / Num. of mol.: 188 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN A, ILE 878 TO MSE ENGINEERED RESIDUE IN CHAIN A, ILE 978 TO MSE ...ENGINEERED RESIDUE IN CHAIN A, ILE 878 TO MSE ENGINEERED RESIDUE IN CHAIN A, ILE 978 TO MSE ENGINEERED RESIDUE IN CHAIN A, LEU1004 TO MSE ENGINEERED RESIDUE IN CHAIN B, ILE 878 TO MSE ENGINEERED RESIDUE IN CHAIN B, ILE 978 TO MSE ENGINEERED RESIDUE IN CHAIN B, LEU1004 TO MSE ENGINEERED RESIDUE IN CHAIN C, ILE 878 TO MSE ENGINEERED RESIDUE IN CHAIN C, ILE 978 TO MSE ENGINEERED RESIDUE IN CHAIN C, LEU1004 TO MSE ENGINEERED RESIDUE IN CHAIN D, ILE 878 TO MSE ENGINEERED RESIDUE IN CHAIN D, ILE 978 TO MSE ENGINEERED RESIDUE IN CHAIN D, LEU1004 TO MSE ENGINEERED RESIDUE IN CHAIN E, ILE 878 TO MSE ENGINEERED RESIDUE IN CHAIN E, ILE 978 TO MSE ENGINEERED RESIDUE IN CHAIN E, LEU1004 TO MSE ENGINEERED RESIDUE IN CHAIN F, ILE 878 TO MSE ENGINEERED RESIDUE IN CHAIN F, ILE 978 TO MSE ENGINEERED RESIDUE IN CHAIN F, LEU1004 TO MSE
Sequence details
R180K IN CDNA, I127M, I227M, L253M FOR PHASING WITH SEMET
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.66 Å3/Da / Density % sol: 40.8 % / Description: THIS DATA SET WAS USED FOR REFINEMENT
Monochromator: SI (111) CHANNEL-CUT CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1.033
1
2
0.979
1
Reflection
Resolution: 2.34→34.58 Å / Num. obs: 57496 / % possible obs: 99 % / Observed criterion σ(I): 0 / Redundancy: 3.8 % / Biso Wilson estimate: 51.072 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 15.1
Reflection shell
Resolution: 2.34→2.46 Å / Redundancy: 2.8 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 2 / % possible all: 95.4
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0088
refinement
XDS
datareduction
SCALA
datascaling
SOLVE
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2.34→34.58 Å / Cor.coef. Fo:Fc: 0.936 / Cor.coef. Fo:Fc free: 0.898 / SU B: 9.57 / SU ML: 0.23 / Cross valid method: THROUGHOUT / ESU R: 0.392 / ESU R Free: 0.286 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES REFINED INDIVIDUALLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.29391
2843
5 %
RANDOM
Rwork
0.23329
-
-
-
obs
0.23633
54583
98.86 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK