Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54182 Å / Relative weight: 1
Reflection
Resolution: 1.81→26 Å / Num. obs: 11924 / % possible obs: 98.7 % / Observed criterion σ(I): 6 / Redundancy: 3.7 % / Rmerge(I) obs: 0.064 / Net I/σ(I): 15
Reflection shell
Resolution: 1.81→1.91 Å / Redundancy: 3.6 % / Rmerge(I) obs: 0.242 / Mean I/σ(I) obs: 5 / % possible all: 92.2
Reflection
*PLUS
Lowest resolution: 26 Å / Rmerge(I) obs: 0.062
Reflection shell
*PLUS
% possible obs: 92.2 % / Mean I/σ(I) obs: 5.1
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Processing
Software
Name
Version
Classification
REFMAC
5
refinement
MOSFLM
datareduction
SCALA
datascaling
SHARP
phasing
Refinement
Method to determine structure: MIR / Resolution: 1.81→42.64 Å / Cor.coef. Fo:Fc: 0.957 / Cor.coef. Fo:Fc free: 0.934 / SU B: 3.681 / SU ML: 0.115 / Cross valid method: THROUGHOUT / ESU R: 0.138 / ESU R Free: 0.135 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.223
1164
9.8 %
RANDOM
Rwork
0.175
-
-
-
obs
0.18
10724
98.7 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK