Monochromator: Rosenbaum-Rock high-resolution double-crystal monochromator Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9792601 Å / Relative weight: 1
Reflection
Resolution: 3.15→50 Å / Num. obs: 35719 / % possible obs: 96.2 % / Redundancy: 6 % / Rmerge(I) obs: 0.091 / Χ2: 0.894 / Net I/av σ(I): 14.839 / Net I/σ(I): 8.1 / Num. measured all: 214292
Reflection shell
Diffraction-ID: 1 / Rejects: _
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
3.15-3.2
6
0.953
1735
0.7
98.1
3.2-3.26
6
0.83
1791
0.72
97.2
3.26-3.33
6
0.653
1794
0.72
98.1
3.33-3.39
6
0.576
1762
0.728
97.4
3.39-3.47
5.9
0.469
1788
0.793
97
3.47-3.55
6.1
0.36
1764
0.784
98.3
3.55-3.64
6
0.296
1791
0.819
97.4
3.64-3.73
5.9
0.234
1786
0.902
97.3
3.73-3.84
6
0.188
1794
0.901
97.1
3.84-3.97
6.1
0.165
1774
0.974
97.1
3.97-4.11
6.1
0.132
1787
1.019
96.5
4.11-4.27
6
0.109
1776
1.053
96.8
4.27-4.47
6
0.092
1792
1.072
96.9
4.47-4.7
6
0.09
1790
1.124
96.2
4.7-5
6.1
0.085
1779
1.222
95.3
5-5.38
6
0.075
1789
1.11
96.1
5.38-5.93
6
0.073
1791
0.983
95.6
5.93-6.78
5.9
0.055
1773
0.835
93.4
6.78-8.54
6
0.041
1817
0.788
93.4
8.54-50
5.8
0.032
1846
0.626
89.5
-
Processing
Software
Name
Version
Classification
HKL-3000
datareduction
REFMAC
5.7.0029
refinement
PDB_EXTRACT
3.14
dataextraction
Refinement
Resolution: 3.153→35.12 Å / Cor.coef. Fo:Fc: 0.92 / Cor.coef. Fo:Fc free: 0.889 / SU B: 38.444 / SU ML: 0.308 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.476 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2492
1555
5 %
RANDOM
Rwork
0.2146
29294
-
-
obs
0.2163
30849
83.19 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK