Type: RIGAKU RAXIS IV / Detector: IMAGE PLATE / Date: May 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: 6.3 % / Av σ(I) over netI: 6.6 / Number: 109802 / Rsym value: 0.056 / D res high: 1.6 Å / D res low: 29.322 Å / Num. obs: 17472 / % possible obs: 98.6
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Rsym value
Redundancy
5.06
29.32
99.6
1
0.034
0.034
5.9
3.58
5.06
100
1
0.032
0.032
6.5
2.92
3.58
100
1
0.042
0.042
6.7
2.53
2.92
100
1
0.049
0.049
6.7
2.26
2.53
99.9
1
0.057
0.057
6.6
2.07
2.26
99.5
1
0.068
0.068
6.6
1.91
2.07
99.3
1
0.091
0.091
6.5
1.79
1.91
98.7
1
0.123
0.123
6.4
1.69
1.79
97.6
1
0.182
0.182
6
1.6
1.69
95.3
1
0.225
0.225
5.3
Reflection
Resolution: 1.6→29.322 Å / Num. all: 17720 / Num. obs: 17472 / % possible obs: 98.6 % / Redundancy: 6.3 % / Biso Wilson estimate: 14 Å2 / Rmerge(I) obs: 0.056 / Rsym value: 0.056 / Net I/σ(I): 20.7
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
1.6-1.69
5.3
0.225
3.4
12756
2392
0.225
95.3
1.69-1.79
6
0.182
4
13951
2331
0.182
97.6
1.79-1.91
6.4
0.123
5.6
14254
2242
0.123
98.7
1.91-2.07
6.5
0.091
6.8
13696
2108
0.091
99.3
2.07-2.26
6.6
0.068
7.7
12772
1928
0.068
99.5
2.26-2.53
6.6
0.057
9.1
11848
1788
0.057
99.9
2.53-2.92
6.7
0.049
10.1
10627
1594
0.049
100
2.92-3.58
6.7
0.042
10
9031
1358
0.042
100
3.58-5.06
6.5
0.032
10.1
7025
1082
0.032
100
5.06-29.322
5.9
0.034
9.6
3842
649
0.034
99.6
-
Phasing
Phasing
Method: molecular replacement
Phasing MR
Rfactor: 54.67 / Model details: Phaser MODE: MR_AUTO
Highest resolution
Lowest resolution
Rotation
2.5 Å
29.32 Å
Translation
2.5 Å
29.32 Å
-
Processing
Software
Name
Version
Classification
NB
SCALA
3.3.16
datascaling
PHASER
2.1.4
phasing
REFMAC
refinement
PDB_EXTRACT
3.1
dataextraction
CrystalClear
datacollection
MOSFLM
datareduction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: 2OSS
Resolution: 1.6→29.32 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.956 / WRfactor Rfree: 0.1659 / WRfactor Rwork: 0.1371 / Occupancy max: 1 / Occupancy min: 0.5 / FOM work R set: 0.9158 / SU B: 2.261 / SU ML: 0.044 / SU R Cruickshank DPI: 0.0833 / SU Rfree: 0.083 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.083 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS; U VALUES: WITH TLS ADDED
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1772
892
5.1 %
RANDOM
Rwork
0.146
-
-
-
all
0.1476
17721
-
-
obs
0.1476
17429
98.35 %
-
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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