Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: Jun 26, 2010
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.52 Å / Relative weight: 1
Reflection
Redundancy: 6.5 % / Av σ(I) over netI: 4 / Number: 60901 / Rsym value: 0.185 / D res high: 1.975 Å / D res low: 28.641 Å / Num. obs: 9376 / % possible obs: 98.8
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Rsym value
Redundancy
6.25
28.64
97.9
1
0.065
0.065
5.8
4.42
6.25
100
1
0.088
0.088
6.5
3.61
4.42
99.9
1
0.088
0.088
6.6
3.12
3.61
99.6
1
0.123
0.123
6.8
2.79
3.12
99.7
1
0.202
0.202
6.7
2.55
2.79
99.4
1
0.282
0.282
6.8
2.36
2.55
98.9
1
0.359
0.359
6.8
2.21
2.36
98.8
1
0.441
0.441
6.9
2.08
2.21
98.4
1
0.527
0.527
6.8
1.98
2.08
96.4
1
0.745
0.745
5.2
Reflection
Resolution: 1.975→28.641 Å / Num. all: 9490 / Num. obs: 9376 / % possible obs: 98.8 % / Redundancy: 6.5 % / Biso Wilson estimate: 20 Å2 / Rmerge(I) obs: 0.185 / Rsym value: 0.185 / Net I/σ(I): 7.5
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique all
Rsym value
% possible all
1.975-2.08
5.2
0.745
1
6720
1302
0.745
96.4
2.08-2.21
6.8
0.527
1.5
8559
1257
0.527
98.4
2.21-2.36
6.9
0.441
1.8
8175
1193
0.441
98.8
2.36-2.55
6.8
0.359
2.2
7594
1122
0.359
98.9
2.55-2.79
6.8
0.282
2.7
7078
1039
0.282
99.4
2.79-3.12
6.7
0.202
3.8
6513
967
0.202
99.7
3.12-3.61
6.8
0.123
6
5653
837
0.123
99.6
3.61-4.42
6.6
0.088
8.2
4823
729
0.088
99.9
4.42-6.25
6.5
0.088
7.9
3817
590
0.088
100
6.25-28.641
5.8
0.065
10.3
1969
340
0.065
97.9
-
Phasing
Phasing
Method: molecular replacement
Phasing MR
Rfactor: 38.14 / Model details: Phaser MODE: MR_AUTO
Resolution: 1.975→28.64 Å / Cor.coef. Fo:Fc: 0.95 / Cor.coef. Fo:Fc free: 0.922 / WRfactor Rfree: 0.201 / WRfactor Rwork: 0.1561 / Occupancy max: 1 / Occupancy min: 1 / FOM work R set: 0.8696 / SU B: 7.758 / SU ML: 0.115 / SU R Cruickshank DPI: 0.1873 / SU Rfree: 0.1656 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.166 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT. U VALUES WITH TLS ADDED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2265
473
5.1 %
RANDOM
Rwork
0.1767
-
-
-
all
0.1791
9492
-
-
obs
0.1791
9347
98.47 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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