Mass: 18.015 Da / Num. of mol.: 204 / 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: 2.23 Å3/Da / Density % sol: 44.92 % / Mosaicity: 0.266 °
Crystal grow
Temperature: 298 K / Method: vapor diffusion, hanging drop / pH: 6 Details: (NH3)4SO4, MES, LiCl, pH 6.0, VAPOR DIFFUSION, HANGING DROP, temperature 298K
-
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 MICROMAX-007 HF
1
1.54
SYNCHROTRON
NSLS
X29A
2
1.0772, 1.0723, 1.0540
Detector
Type
ID
Detector
Date
Details
RIGAKU RAXIS IV
1
IMAGE PLATE
Apr 11, 2004
mirros
ADSC QUANTUM 315
2
CCD
Jun 9, 2004
Radiation
ID
Monochromator
Protocol
Scattering type
Wavelength-ID
Monochromatic (M) / Laue (L)
1
Veri-max
SINGLEWAVELENGTH
x-ray
1
2
Si(111)
MAD
x-ray
1
M
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1.54
1
2
1.0772
1
3
1.0723
1
4
1.054
1
Reflection
Redundancy: 8.5 % / Av σ(I) over netI: 9.5 / Number: 171627 / Rmerge(I) obs: 0.098 / Χ2: 1.94 / D res high: 2.3 Å / D res low: 50 Å / Num. obs: 20204 / % possible obs: 98.7
Diffraction reflection shell
Highest resolution (Å)
Lowest resolution (Å)
% possible obs (%)
ID
Rmerge(I) obs
Chi squared
Redundancy
4.95
50
100
1
0.077
6.091
8.7
3.93
4.95
100
1
0.066
2.906
9.1
3.44
3.93
100
1
0.076
2.098
9.2
3.12
3.44
100
1
0.094
1.489
9.3
2.9
3.12
100
1
0.134
1.229
9.3
2.73
2.9
100
1
0.198
1.048
9.1
2.59
2.73
99.6
1
0.259
0.938
8.4
2.48
2.59
95
1
0.302
0.909
7.6
2.38
2.48
94.4
1
0.362
0.839
7.2
2.3
2.38
98
1
0.46
0.787
6.7
Reflection
Resolution: 2.3→99 Å / Num. obs: 20508 / % possible obs: 99.4 % / Rmerge(I) obs: 0.062 / Χ2: 1.079 / Net I/σ(I): 18.1
Reflection shell
Resolution (Å)
Rmerge(I) obs
Num. unique all
Χ2
Diffraction-ID
% possible all
2.3-2.38
0.352
1924
1.069
1,2
94.7
2.38-2.48
0.309
2038
1.05
1,2
100
2.48-2.59
0.252
2038
1.094
1,2
100
2.59-2.72
0.202
2028
1.135
1,2
100
2.72-2.9
0.151
2043
1.112
1,2
100
2.9-3.12
0.097
2051
1.087
1,2
100
3.12-3.43
0.065
2066
1.083
1,2
100
3.43-3.93
0.049
2077
1.044
1,2
100
3.93-4.95
0.039
2092
1.084
1,2
100
4.95-99
0.037
2151
1.03
1,2
98.8
-
Phasing
Phasing
Method: MAD
Phasing set
ID
1
2
3
Phasing MAD set
Clust-ID
Expt-ID
Set-ID
Wavelength (Å)
F double prime refined
F prime refined
1
3wavelength
1
1.0772
9.58
-6.95
1
3wavelength
2
1.0723
5.35
-19.65
1
3wavelength
3
1.054
6.07
0.04
Phasing MAD set site
ID
Atom type symbol
B iso
Fract x
Fract y
Fract z
Occupancy
1
Pt
1
0.438
0.398
0.137
0.041
2
Pt
51.56
0.915
0.581
0.044
0.463
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
SOLVE
2.03
phasing
RESOLVE
phasing
REFMAC
refinement
PDB_EXTRACT
3.006
dataextraction
ADSC
Quantum
datacollection
Refinement
Method to determine structure: MAD / Resolution: 2.3→30 Å / Cor.coef. Fo:Fc: 0.941 / Cor.coef. Fo:Fc free: 0.903 / Occupancy max: 1 / Occupancy min: 0.33 / FOM work R set: 0.795 / SU B: 14.462 / SU ML: 0.195 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.383 / ESU R Free: 0.27 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.27466
1050
5.1 %
RANDOM
Rwork
0.21089
-
-
-
obs
0.21411
19447
99.65 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
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