Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Jun 11, 2015
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97851 Å / Relative weight: 1
Reflection
Resolution: 2.9→29.5 Å / Num. obs: 18768 / % possible obs: 99.3 % / Redundancy: 5.9 % / Rmerge(I) obs: 0.081 / Net I/σ(I): 12.3
Reflection shell
Resolution: 2.9→3.08 Å / Redundancy: 6 % / Rmerge(I) obs: 1.116 / Mean I/σ(I) obs: 1.2 / % possible all: 98.7
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
XSCALE
datascaling
XDS
datareduction
autoSHARP
phasing
Refinement
Method to determine structure: SAD / Resolution: 2.9→29.5 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.952 / SU B: 55.266 / SU ML: 0.393 / Cross valid method: THROUGHOUT / ESU R Free: 0.386 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24208
963
5.1 %
RANDOM
Rwork
0.21243
-
-
-
obs
0.21388
17803
99.28 %
-
Solvent computation
Ion probe radii: 0.9 Å / Shrinkage radii: 0.9 Å / VDW probe radii: 1.1 Å / Solvent model: MASK