Type: MAR scanner 300 mm plate / Detector: IMAGE PLATE / Date: Feb 7, 2006
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.54187 Å / Relative weight: 1
Reflection
Resolution: 1.8→31.78 Å / Num. obs: 30046 / % possible obs: 92.9 % / Redundancy: 3.1 % / Rmerge(I) obs: 0.049 / Rrim(I) all: 0.059 / Rsym value: 0.049 / Net I/av σ(I): 10.6 / Net I/σ(I): 17.4
Reflection shell
Diffraction-ID: 1
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured all
Num. unique obs
Rrim(I) all
Rsym value
Net I/σ(I) obs
% possible all
1.8-1.9
3.1
0.196
3.7
12782
4154
0.238
0.196
6.1
88.4
1.9-2.01
3.1
0.136
5.2
12649
4065
0.164
0.136
8.9
91
2.01-2.15
3.1
0.095
7.3
11944
3832
0.115
0.095
12.5
92
2.15-2.32
3.1
0.071
9.8
11251
3617
0.086
0.071
16
92.7
2.32-2.55
3.1
0.055
12.1
10465
3362
0.067
0.055
18.4
93.6
2.55-2.85
3.1
0.046
13.6
9585
3074
0.056
0.046
21
94.7
2.85-3.29
3.1
0.04
15.3
8549
2753
0.048
0.04
24.9
95.4
3.29-4.02
3.1
0.036
16.8
7264
2333
0.043
0.036
30.1
96.2
4.02-5.69
3.1
0.033
17.4
5649
1834
0.04
0.033
32.1
97
5.69-31.782
3
0.037
16.8
3040
1022
0.046
0.037
30.9
96.4
-
Phasing
Phasing
Method: molecular replacement
-
Processing
Software
Name
Version
Classification
NB
MOSFLM
datareduction
SCALA
3.2.5
datascaling
PHASER
phasing
REFMAC
5.8.0158
refinement
PDB_EXTRACT
3.25
dataextraction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: inhouse Resolution: 1.8→31.78 Å / Cor.coef. Fo:Fc: 0.958 / Cor.coef. Fo:Fc free: 0.935 / SU B: 4.428 / SU ML: 0.072 / SU R Cruickshank DPI: 0.1251 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.125 / ESU R Free: 0.123 / 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
0.2117
1535
5.1 %
RANDOM
Rwork
0.1689
-
-
-
obs
0.171
28510
92.56 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK
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