Type: MARRESEARCH / Detector: CCD / Date: Oct 19, 2006
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97945 Å / Relative weight: 1
Reflection
Resolution: 2.85→51 Å / Num. obs: 13398 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 4.4 % / Biso Wilson estimate: 97 Å2 / Rmerge(I) obs: 0.08 / Net I/σ(I): 12.5
Reflection shell
Resolution: 2.85→3 Å / Redundancy: 4.5 % / Rmerge(I) obs: 0.76 / Mean I/σ(I) obs: 2 / % possible all: 100
-
Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
MOSFLM
datareduction
SCALA
datascaling
Refinement
Method to determine structure: OTHER / Resolution: 2.85→30 Å / Cor.coef. Fo:Fc: 0.938 / Cor.coef. Fo:Fc free: 0.911 / SU B: 35.424 / SU ML: 0.309 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.521 / ESU R Free: 0.331 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. MASS SPEC INDICATES RATIO OF MONO-TO-DI PHOSPHORYLATION IS 70-30. ONLY PRIMARY PHOSPHORYLATION (THR183) HAS BEEN MODELLED DUE TO LIMITING RESOLUTION.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.271
680
5.1 %
RANDOM
Rwork
0.23
-
-
-
obs
0.232
12654
99.9 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK