Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 22, 2009
Radiation
Monochromator: Si(111) monochromator / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9737 Å / Relative weight: 1
Reflection
Redundancy: 5.2 % / Av σ(I) over netI: 19.22 / Number: 135737 / Rmerge(I) obs: 0.082 / Χ2: 1.05 / D res high: 1.77 Å / D res low: 50 Å / Num. obs: 26288 / % possible obs: 93.1
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
3.81
50
100
1
0.034
0.964
5.9
3.03
3.81
100
1
0.062
1.174
5.9
2.64
3.03
100
1
0.091
1.151
5.9
2.4
2.64
100
1
0.129
1.027
5.8
2.23
2.4
99.8
1
0.168
1.057
5.4
2.1
2.23
97.9
1
0.209
1.094
5
1.99
2.1
94.2
1
0.297
0.998
4.7
1.91
1.99
87.1
1
0.378
0.996
4.5
1.83
1.91
82.5
1
0.48
0.967
4.2
1.77
1.83
69.7
1
0.543
0.915
3.6
Reflection
Resolution: 1.77→50 Å / Num. obs: 26288 / % possible obs: 93.1 % / Redundancy: 5.2 % / Rmerge(I) obs: 0.082 / Χ2: 1.049 / Net I/σ(I): 8.4
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.77-1.83
3.6
0.543
1947
0.915
1
69.7
1.83-1.91
4.2
0.48
2323
0.967
1
82.5
1.91-1.99
4.5
0.378
2457
0.996
1
87.1
1.99-2.1
4.7
0.297
2672
0.998
1
94.2
2.1-2.23
5
0.209
2760
1.094
1
97.9
2.23-2.4
5.4
0.168
2847
1.057
1
99.8
2.4-2.64
5.8
0.129
2803
1.027
1
100
2.64-3.03
5.9
0.091
2830
1.151
1
100
3.03-3.81
5.9
0.062
2813
1.174
1
100
3.81-50
5.9
0.034
2836
0.964
1
100
-
Phasing
Phasing
Method: molecular replacement
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
MOLREP
phasing
REFMAC
refmac_5.5.0109
refinement
PDB_EXTRACT
3.1
dataextraction
HKL-2000
datacollection
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.77→38.24 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.925 / WRfactor Rfree: 0.233 / WRfactor Rwork: 0.193 / Occupancy max: 1 / Occupancy min: 0.33 / SU B: 3.687 / SU ML: 0.114 / Cross valid method: THROUGHOUT / ESU R Free: 0.142 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES: REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2545
1324
5 %
RANDOM
Rwork
0.2076
-
-
-
all
0.21
24960
-
-
obs
0.2098
26284
93.63 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
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