Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9797 Å / Relative weight: 1
Reflection
Redundancy: 6.9 % / Av σ(I) over netI: 18.51 / Number: 59631 / Rmerge(I) obs: 0.098 / Χ2: 1.08 / D res high: 3 Å / D res low: 50 Å / Num. obs: 8690 / % possible obs: 99.9
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
6.46
50
99.4
1
0.049
1.023
6.4
5.13
6.46
99.9
1
0.062
0.892
6.6
4.48
5.13
100
1
0.081
1.192
6.7
4.07
4.48
99.9
1
0.108
1.482
6.9
3.78
4.07
100
1
0.128
1.386
6.9
3.56
3.78
99.9
1
0.161
1.221
7
3.38
3.56
100
1
0.218
0.988
7
3.23
3.38
100
1
0.275
0.848
7
3.11
3.23
100
1
0.381
0.868
7.1
3
3.11
100
1
0.52
0.847
7.1
Reflection
Resolution: 3→50 Å / Num. obs: 8690 / % possible obs: 99.9 % / Redundancy: 6.9 % / Rmerge(I) obs: 0.098 / Net I/σ(I): 8.4
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Diffraction-ID
% possible all
3-3.11
7.1
0.52
1
100
3.11-3.23
7.1
0.381
1
100
3.23-3.38
7
0.275
1
100
3.38-3.56
7
0.218
1
100
3.56-3.78
7
0.161
1
99.9
3.78-4.07
6.9
0.128
1
100
4.07-4.48
6.9
0.108
1
99.9
4.48-5.13
6.7
0.081
1
100
5.13-6.46
6.6
0.062
1
99.9
6.46-50
6.4
0.049
1
99.4
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
5.5.0102
refinement
PDB_EXTRACT
3.11
dataextraction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 3→50 Å / Cor.coef. Fo:Fc: 0.928 / Cor.coef. Fo:Fc free: 0.905 / Occupancy max: 1 / Occupancy min: 1 / SU B: 42.09 / SU ML: 0.334 / Cross valid method: THROUGHOUT / ESU R Free: 0.475 / Stereochemistry target values: MAXIMUM LIKELIHOOD
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2789
450
5.2 %
RANDOM
Rwork
0.22666
-
-
-
obs
0.22929
8160
99.49 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK