Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection
Resolution: 2.05→112 Å / Num. obs: 60620 / % possible obs: 99.8 % / Observed criterion σ(I): 2 / Redundancy: 3.43 % / Rmerge(I) obs: 0.05 / Net I/σ(I): 14.3
Reflection shell
Resolution: 2.05→2.16 Å / Redundancy: 3.46 % / Rmerge(I) obs: 0.36 / Mean I/σ(I) obs: 2.9 / % possible all: 99.7
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
MOSFLM
datareduction
SCALEPACK
datascaling
AMoRE
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.05→67.41 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.942 / SU B: 11.335 / SU ML: 0.155 / Cross valid method: THROUGHOUT / ESU R: 0.225 / ESU R Free: 0.183 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23209
3071
5.1 %
RANDOM
Rwork
0.18781
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obs
0.19002
57549
99.71 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK