Mass: 18.015 Da / Num. of mol.: 347 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 2
-
Sample preparation
Crystal
Density Matthews: 2.32 Å3/Da / Density % sol: 46.9 %
Crystal grow
Temperature: 295 K / Method: vapor diffusion, sitting drop / pH: 8.4 Details: 0.1M TRIS-HCL PH 5.6, 15% PEG2000 MME, 0.01M NI CHLORIDE, vapor diffusion, sitting drop, temperature 295K
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
100
1
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
APS
22-ID
1
1
SYNCHROTRON
APS
22-ID
2
1.5
Detector
Type
ID
Detector
Date
MARMOSAIC 300 mm CCD
1
CCD
Apr 15, 2012
MARMOSAIC 300 mm CCD
2
CCD
Apr 15, 2012
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
x-ray
1
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1
1
2
1.5
1
Reflection
Number: 129213 / Rmerge(I) obs: 0.13 / D res high: 2.7 Å / Num. obs: 20752 / % possible obs: 99.5
Diffraction reflection shell
Highest resolution: 2.7 Å / Lowest resolution: 2.77 Å / Num. obs: 1444 / % possible obs: 94 % / Rmerge(I) obs: 0.742
Reflection
Resolution: 1.68→50 Å / Num. obs: 42744 / % possible obs: 94.1 % / Observed criterion σ(I): -3 / Biso Wilson estimate: 33.825 Å2 / Rmerge(I) obs: 0.053 / Net I/σ(I): 14.2
Reflection shell
Diffraction-ID: 1,2
Resolution (Å)
Highest resolution (Å)
Rmerge(I) obs
Mean I/σ(I) obs
Num. measured obs
Num. unique obs
% possible all
1.68-1.72
0.99
1.16
7958
2785
85.4
1.72-1.77
0.8
1.59
9675
3008
92.1
1.77-1.82
0.668
2.16
11383
2980
96.1
1.82-1.88
0.507
3.27
14746
3006
97.5
1.88-1.94
0.362
4.61
13875
2821
97.2
1.94-2.01
0.26
6.15
14072
2809
97.2
2.01-2.08
0.186
8.27
13257
2680
96.5
2.08-2.17
0.143
10.38
13010
2566
96.4
2.17-2.27
0.121
12.1
12246
2467
95.9
2.27-2.38
0.104
13.92
11820
2326
95.7
2.38-2.5
0.083
16.88
11433
2235
94.8
2.5-2.66
0.068
19.19
10808
2135
95.2
2.66-2.84
0.055
22.84
9982
1961
94.1
2.84-3.07
0.046
27.18
9286
1825
93.6
3.07-3.36
0.037
32.34
8578
1696
93.2
3.36-3.76
0.033
35.37
7529
1522
92.4
3.76-4.34
0.029
39.18
6742
1363
92.3
4.34-5.31
0.027
41.65
5798
1163
90.4
5.31-7.51
0.028
40.92
4393
885
89.3
7.51
0.023
41.72
2336
511
85
-
Phasing
Phasing
Method: SAD
-
Processing
Software
Name
Version
Classification
NB
XSCALE
datascaling
SHARP
phasing
REFMAC
refinement
PDB_EXTRACT
3.11
dataextraction
SERGUI
datacollection
XDS
datareduction
Refinement
Method to determine structure: SAD / Resolution: 1.68→49.48 Å / Cor.coef. Fo:Fc: 0.967 / Cor.coef. Fo:Fc free: 0.951 / WRfactor Rfree: 0.2106 / WRfactor Rwork: 0.1711 / Occupancy max: 1 / Occupancy min: 0.4 / FOM work R set: 0.8751 / SU B: 3.919 / SU ML: 0.071 / SU R Cruickshank DPI: 0.1053 / SU Rfree: 0.1053 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.105 / ESU R Free: 0.105 / 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
0.214
2118
5 %
RANDOM
Rwork
0.1768
-
-
-
obs
0.1786
40651
94.18 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
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