Mass: 18.015 Da / Num. of mol.: 28 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 2
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Sample preparation
Crystal
Density Matthews: 2.1 Å3/Da / Density % sol: 41.39 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6.5 Details: Racemic M2-TM dissolved at ~3 mg/mL in 2% solution (w/v) racemic OG. Hanging drops of 1 uL peptide stock combined with 1 uL of precipitant containing 0.1 M ADA pH 6.5, 1.0 M ammonium sulfate ...Details: Racemic M2-TM dissolved at ~3 mg/mL in 2% solution (w/v) racemic OG. Hanging drops of 1 uL peptide stock combined with 1 uL of precipitant containing 0.1 M ADA pH 6.5, 1.0 M ammonium sulfate were equilibrated with 500 uL reservoir volumes of precipitant., VAPOR DIFFUSION, HANGING DROP, temperature 298K
Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 9, 2014
Radiation
Monochromator: C(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97872 Å / Relative weight: 1
Reflection
Resolution: 1.05→26.59 Å / Num. obs: 17458 / % possible obs: 92.6 % / Redundancy: 6.01 % / Biso Wilson estimate: 5.3 Å2 / Rmerge(I) obs: 0.072 / Net I/σ(I): 12.89
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
Num. unique obs
Diffraction-ID
% possible all
1.05-1.08
2.54
0.381
2.54
702
1
65.9
1.08-1.11
3.33
0.31
3.33
1224
1
85.2
1.11-1.14
3.64
0.266
3.64
1126
1
91.4
1.14-1.17
3.53
0.184
3.53
1024
1
89.2
1.17-1.2
3.54
0.188
3.54
934
1
89.4
1.2-1.24
6.31
0.305
6.31
1136
1
94.3
1.24-1.28
7.15
0.285
7.15
1006
1
93.4
1.28-1.33
7.39
0.241
7.39
1100
1
95.2
1.33-1.38
7.31
0.212
7.31
948
1
94.4
1.38-1.44
7.4
0.194
7.4
983
1
96
1.44-1.51
7.43
0.131
7.43
963
1
95.7
1.51-1.59
7.42
0.119
7.42
894
1
96.5
1.59-1.69
7.49
0.09
7.49
908
1
97
1.69-1.83
7.51
0.082
7.51
948
1
97.6
1.83-2.02
7.44
0.064
7.44
904
1
98
2.02-2.31
7.33
0.051
7.33
886
1
98.4
2.31-2.91
7.28
0.044
7.28
895
1
99.1
2.91-26.59
6.79
0.037
6.79
877
1
98.1
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Processing
Software
Name
Version
Classification
NB
XPREP
2008/2forWindows
datareduction
REFMAC
5.7.0029
refinement
PDB_EXTRACT
3.15
dataextraction
EMBL
MD-2 software
datacollection
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.05→26.59 Å / Cor.coef. Fo:Fc: 0.987 / Cor.coef. Fo:Fc free: 0.983 / SU B: 0.553 / SU ML: 0.012 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.021 / ESU R Free: 0.022 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.1556
867
5 %
RANDOM
Rwork
0.1383
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-
-
obs
0.1392
17310
91.83 %
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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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