Mass: 18.015 Da / Num. of mol.: 388 / Source method: isolated from a natural source / Formula: H2O
Sequence details
CONSTRUCT CONTAINS FEW ADDITIONAL N-TERMINAL AMINO ACIDS FROM THE VECTOR AND A C-TERMINAL STREPII ...CONSTRUCT CONTAINS FEW ADDITIONAL N-TERMINAL AMINO ACIDS FROM THE VECTOR AND A C-TERMINAL STREPII TAG. SOME RESIDUES ARE TRUNCATED TO ALA.
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.38 Å3/Da / Density % sol: 48.43 % / Description: NONE
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97625 Å / Relative weight: 1
Reflection
Resolution: 2→50 Å / Num. obs: 52608 / % possible obs: 99.2 % / Observed criterion σ(I): -3 / Redundancy: 3.1 % / Biso Wilson estimate: 26.1 Å2 / Rmerge(I) obs: 0.09 / Net I/σ(I): 9.5
Reflection shell
Resolution: 2→2.1 Å / Rmerge(I) obs: 0.75 / Mean I/σ(I) obs: 1.7 / % possible all: 98.4
-
Processing
Software
Name
Version
Classification
PHASER
modelbuilding
XDS
datascaling
SHELX
phasing
SHARP
phasing
DM
phasing
PHASER
phasing
REFMAC
5.2.0019
refinement
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2→29.1 Å / Cor.coef. Fo:Fc: 0.948 / Cor.coef. Fo:Fc free: 0.923 / SU B: 4.916 / SU ML: 0.135 / Cross valid method: THROUGHOUT / ESU R: 0.19 / ESU R Free: 0.173 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25541
2624
5 %
RANDOM
Rwork
0.20786
-
-
-
obs
0.2102
49850
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK