Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 3.4→99.59 Å / Num. obs: 72108 / % possible obs: 98.5 % / Redundancy: 6.8 % / CC1/2: 0.967 / Net I/σ(I): 9
Reflection shell
Resolution: 3.4→3.47 Å / Redundancy: 7.1 % / Mean I/σ(I) obs: 2.6 / Num. unique obs: 4374 / CC1/2: 0.36 / % possible all: 98.1
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0430 (refmacat0.4.100)
refinement
autoPX
9.0.001
dataprocessing
iMOSFLM
ccp49.0.001
datareduction
Aimless
ccp49.0.001
datascaling
MOLREP
ccp49.0.001
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3.4→93.215 Å / Cor.coef. Fo:Fc: 0.904 / Cor.coef. Fo:Fc free: 0.881 / SU B: 77.444 / SU ML: 0.533 / Cross valid method: THROUGHOUT / ESU R Free: 0.532 Details: Hydrogens have been added in their riding positions
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2702
3543
4.92 %
RANDOM
Rwork
0.2327
68469
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-
all
0.235
-
-
-
obs
-
72012
98.14 %
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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: MASK BULK SOLVENT