Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Nov 3, 2009
Radiation
Monochromator: ID / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Redundancy: 26.4 % / Av σ(I) over netI: 14.39 / Number: 1896249 / Rmerge(I) obs: 0.172 / Χ2: 1 / D res high: 1.1 Å / D res low: 50 Å / Num. obs: 71959 / % possible obs: 99.6
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
2.99
50
93.8
1
0.161
0.984
18.2
2.37
2.99
99.9
1
0.159
0.975
28.2
2.07
2.37
99.9
1
0.163
1.017
25
1.88
2.07
99.5
1
0.168
0.972
24.2
1.75
1.88
100
1
0.174
0.984
28.7
1.64
1.75
100
1
0.178
1.004
28.8
1.56
1.64
100
1
0.179
1.027
28.7
1.49
1.56
100
1
0.184
1.025
28.7
1.44
1.49
100
1
0.199
1.009
28.6
1.39
1.44
100
1
0.213
1.02
28.4
1.34
1.39
100
1
0.224
1.015
28.3
1.3
1.34
100
1
0.232
0.989
28.3
1.27
1.3
100
1
0.278
0.991
28.1
1.24
1.27
100
1
0.269
1.011
28
1.21
1.24
100
1
0.318
1.108
27.9
1.18
1.21
100
1
0.308
0.98
27.8
1.16
1.18
100
1
0.325
0.997
27.7
1.14
1.16
99.9
1
0.362
0.983
26.8
1.12
1.14
99.8
1
0.396
0.98
20.6
1.1
1.12
98.8
1
0.471
0.99
15.8
Reflection
Resolution: 1.1→50.76 Å / Num. obs: 71959 / % possible obs: 99.6 % / Redundancy: 26.4 % / Rmerge(I) obs: 0.172 / Χ2: 1.004 / Net I/σ(I): 13.6
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.1-1.12
15.8
0.471
3510
0.99
1
98.8
1.12-1.14
20.6
0.396
3538
0.98
1
99.8
1.14-1.16
26.8
0.362
3539
0.983
1
99.9
1.16-1.18
27.7
0.325
3572
0.997
1
100
1.18-1.21
27.8
0.308
3555
0.98
1
100
1.21-1.24
27.9
0.318
3562
1.108
1
100
1.24-1.27
28
0.269
3575
1.011
1
100
1.27-1.3
28.1
0.278
3569
0.991
1
100
1.3-1.34
28.3
0.232
3561
0.989
1
100
1.34-1.39
28.3
0.224
3569
1.015
1
100
1.39-1.44
28.4
0.213
3606
1.02
1
100
1.44-1.49
28.6
0.199
3596
1.009
1
100
1.49-1.56
28.7
0.184
3605
1.025
1
100
1.56-1.64
28.7
0.179
3581
1.027
1
100
1.64-1.75
28.8
0.178
3641
1.004
1
100
1.75-1.88
28.7
0.174
3627
0.984
1
100
1.88-2.07
24.2
0.168
3642
0.972
1
99.5
2.07-2.37
25
0.163
3674
1.017
1
99.9
2.37-2.99
28.2
0.159
3728
0.975
1
99.9
2.99-38.36
18.2
0.161
3709
0.984
1
93.8
-
Phasing
Phasing
Method: molecular replacement
Phasing MR
Rfactor: 33.64 / Model details: Phaser MODE: MR_AUTO
Highest resolution
Lowest resolution
Rotation
2.5 Å
38.36 Å
Translation
2.5 Å
38.36 Å
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
PHASER
2.1.4
phasing
REFMAC
refinement
PDB_EXTRACT
3.1
dataextraction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.1→50.76 Å / Cor.coef. Fo:Fc: 0.963 / Cor.coef. Fo:Fc free: 0.957 / WRfactor Rfree: 0.1972 / WRfactor Rwork: 0.1783 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.9005 / SU B: 0.657 / SU ML: 0.015 / SU R Cruickshank DPI: 0.0286 / SU Rfree: 0.0283 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.029 / ESU R Free: 0.028 / 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
0.1827
3629
5.1 %
RANDOM
Rwork
0.168
-
-
-
obs
0.1687
71849
99.52 %
-
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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