Type: CUSTOM-MADE / Detector: AREA DETECTOR / Date: Mar 4, 2010
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9793 Å / Relative weight: 1
Reflection
Resolution: 2.38→69.34 Å / Num. obs: 33237 / % possible obs: 99.9 % / Redundancy: 11.5 % / Rmerge(I) obs: 0.187 / Net I/σ(I): 6.5
Reflection shell
Resolution: 2.38→2.51 Å / Redundancy: 11.6 % / Rmerge(I) obs: 0.644 / Mean I/σ(I) obs: 3.2 / % possible all: 100
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
MOLREP
phasing
MOSFLM
datareduction
SCALA
datascaling
Refinement
Resolution: 2.38→69.34 Å / Cor.coef. Fo:Fc: 0.922 / Cor.coef. Fo:Fc free: 0.857 / SU B: 10.441 / SU ML: 0.245 / Cross valid method: THROUGHOUT / ESU R: 0.479 / ESU R Free: 0.332 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.31934
1754
5 %
RANDOM
Rwork
0.23471
-
-
-
obs
0.23894
33237
99.97 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK