Mass: 18.015 Da / Num. of mol.: 31 / 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: 1.86 Å3/Da / Density % sol: 33.75 % / Mosaicity: 0.37 °
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 7 Details: 2.2M malic acid, 0.1M bis-Tris propane, pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
Components of the solutions
ID
Name
Crystal-ID
Sol-ID
1
malicacid
1
1
2
bis-Tris propane
1
1
3
HOH
1
1
4
malicacid
1
2
5
bis-Tris propane
1
2
6
HOH
1
2
-
Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
100
1
Diffraction source
Source
Site
Beamline
Type
ID
Wavelength (Å)
ROTATING ANODE
RIGAKU RU200
1
1.54178
SYNCHROTRON
APS
23-ID-D
2
0.97942
Detector
Type
ID
Detector
Date
Details
MAR scanner 345 mm plate
1
IMAGE PLATE
Apr 23, 2008
OSMICMIRRORS
MARRESEARCH
2
CCD
Aug 12, 2008
Radiation
ID
Monochromator
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
NiFILTER
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
x-ray
1
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1.54178
1
2
0.97942
1
Reflection
Redundancy: 16 % / Av σ(I) over netI: 32.12 / Number: 93867 / Rmerge(I) obs: 0.039 / Χ2: 1 / D res high: 1.61 Å / D res low: 40 Å / Num. obs: 5860 / % possible obs: 99.9
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
4.37
40
98
1
0.036
1.005
14.3
3.47
4.37
100
1
0.029
1.008
15.9
3.03
3.47
99.7
1
0.029
0.993
16.2
2.75
3.03
100
1
0.035
0.984
16.2
2.56
2.75
100
1
0.039
1.018
16.5
2.4
2.56
100
1
0.041
1.026
16.5
2.28
2.4
100
1
0.043
1.018
16.4
2.19
2.28
100
1
0.047
1.01
16.5
2.1
2.19
100
1
0.053
1.012
16.5
2.03
2.1
100
1
0.063
0.998
16.3
1.97
2.03
100
1
0.072
1.021
16.4
1.91
1.97
100
1
0.079
1
16.2
1.86
1.91
100
1
0.084
0.981
16.3
1.81
1.86
100
1
0.094
1.017
16.2
1.77
1.81
100
1
0.107
0.994
16.1
1.73
1.77
100
1
0.127
0.997
16.2
1.7
1.73
100
1
0.138
0.984
16
1.67
1.7
100
1
0.175
1.031
15.9
1.64
1.67
100
1
0.16
0.993
15.8
1.61
1.64
100
1
0.201
0.984
14.3
Reflection
Resolution: 1.4→50 Å / Num. obs: 8565 / % possible obs: 98.6 % / Redundancy: 23.6 % / Rmerge(I) obs: 0.077 / Χ2: 1.009 / Net I/σ(I): 32.12
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
1.4-1.42
20.9
0.653
416
1.018
1,2
97.7
1.42-1.45
21.5
0.556
403
0.995
1,2
96.9
1.45-1.48
21.1
0.478
409
1.015
1,2
98.6
1.48-1.51
21.1
0.38
419
1.016
1,2
96.8
1.51-1.54
21.4
0.293
409
1.007
1,2
98.1
1.54-1.58
21.1
0.246
417
1.001
1,2
98.6
1.58-1.62
21.2
0.206
404
1.009
1,2
97.3
1.62-1.66
21.2
0.176
408
0.995
1,2
97.8
1.66-1.71
21
0.156
425
0.999
1,2
99.1
1.71-1.76
21
0.141
429
1.012
1,2
99.1
1.76-1.83
21.1
0.116
417
1.011
1,2
98.6
1.83-1.9
21.2
0.111
421
1.006
1,2
98.6
1.9-1.99
20.8
0.104
424
1.003
1,2
99.1
1.99-2.09
21.6
0.103
431
1.007
1,2
98.2
2.09-2.22
30.3
0.13
427
1.043
1,2
99.5
2.22-2.39
30.7
0.106
442
0.997
1,2
99.5
2.39-2.63
30.5
0.097
437
0.988
1,2
99.5
2.63-3.02
30.1
0.084
455
1.007
1,2
99.3
3.02-3.8
28.4
0.064
452
1.013
1,2
100
3.8-50
23.8
0.057
520
1.023
1,2
99.8
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
refmac_5.5.0063
refinement
PDB_EXTRACT
3.006
dataextraction
HKL-2000
datacollection
HKL-2000
datareduction
HKL-2000
datascaling
SHELXE
modelbuilding
PHASER
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.4→33.69 Å / Cor.coef. Fo:Fc: 0.954 / Cor.coef. Fo:Fc free: 0.942 / WRfactor Rfree: 0.268 / WRfactor Rwork: 0.229 / Occupancy max: 1 / Occupancy min: 0.3 / SU B: 1.948 / SU ML: 0.05 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.074 / ESU R Free: 0.077 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES : RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.235
387
4.5 %
RANDOM
Rwork
0.201
-
-
-
obs
0.203
8548
98.32 %
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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: BABINET MODEL WITH MASK
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