Monochromator: Horizontal bent Si(111), asymmetrically cut with water cooled Cu Block Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9177 Å / Relative weight: 1
Reflection
Redundancy: 4.7 % / Av σ(I) over netI: 17.31 / Number: 136728 / Rmerge(I) obs: 0.07 / Χ2: 1.47 / D res high: 1.7 Å / D res low: 50 Å / Num. obs: 29332 / % possible obs: 99.9
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
3.66
50
99.3
1
0.048
3.613
4.7
2.91
3.66
99.9
1
0.058
1.719
4.6
2.54
2.91
100
1
0.084
1.447
4.7
2.31
2.54
100
1
0.085
1.29
4.7
2.14
2.31
100
1
0.091
1.261
4.7
2.02
2.14
100
1
0.109
1.193
4.7
1.91
2.02
100
1
0.151
1.143
4.7
1.83
1.91
100
1
0.199
1.007
4.7
1.76
1.83
100
1
0.294
1.032
4.6
1.7
1.76
100
1
0.417
1.055
4.6
Reflection
Resolution: 1.8→50 Å / Num. obs: 23624 / % possible obs: 99.6 % / Redundancy: 3.9 % / Rmerge(I) obs: 0.054 / Χ2: 1.057 / Net I/σ(I): 23.6
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
% possible all
1.8-1.86
3.7
0.371
2360
1.08
100
1.86-1.94
3.8
0.263
2377
1.063
100
1.94-2.03
3.9
0.19
2366
1.063
100
2.03-2.13
3.9
0.138
2388
1.086
100
2.13-2.27
3.9
0.103
2352
1.044
100
2.27-2.44
4
0.081
2377
1.005
100
2.44-2.69
4
0.065
2370
1.076
100
2.69-3.08
4
0.048
2381
1.046
100
3.08-3.88
4.1
0.036
2362
1.054
99.6
3.88-50
4
0.034
2291
1.056
96.8
-
Phasing
Phasing
Method: SAD
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
SHELX
phasing
PHENIX
1.6.1_357
refinement
PDB_EXTRACT
3.1
dataextraction
ADSC
Quantum
datacollection
HKL-2000
datareduction
HKL-2000
datascaling
SHELXD
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.8→24.1 Å / Occupancy max: 1 / Occupancy min: 0.41 / SU ML: 0.22 / σ(F): 0.09 / Stereochemistry target values: ML
Rfactor
Num. reflection
% reflection
Rfree
0.2227
1120
4.98 %
Rwork
0.1892
-
-
obs
0.1909
22470
94.69 %
Solvent computation
Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Solvent model: FLAT BULK SOLVENT MODEL / Bsol: 60.809 Å2 / ksol: 0.4 e/Å3
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