Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.8→28 Å / Num. obs: 16921 / % possible obs: 96.2 % / Observed criterion σ(I): 2.3 / Redundancy: 5.5 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 12.2
Reflection shell
Resolution: 1.8→1.92 Å / Redundancy: 5.6 % / Rmerge(I) obs: 0.74 / Mean I/σ(I) obs: 2.3 / % possible all: 95.6
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
XDS
datareduction
XDS
datascaling
SHARP
phasing
DM
phasing
BUCCANEER
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.8→28.44 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.922 / SU B: 5.19 / SU ML: 0.077 / Cross valid method: THROUGHOUT / ESU R: 0.135 / ESU R Free: 0.134 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE FIRST EIGHT RESIDUES OF THE PEPTIDE WERE NOT OBSERVED OWING TO DISORDER.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23577
891
5 %
RANDOM
Rwork
0.18651
-
-
-
obs
0.18884
16921
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK