Mass: 18.015 Da / Num. of mol.: 124 / 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
ID
Density Matthews (Å3/Da)
Density % sol (%)
Description
1
3.58
65.6
2
4.36
71.6
TWO CRYSTALS WERE USED IN THE SOLUTION OF THE STRUCTURE. DATA FROM ONE CRYSTAL WAS USED FOR SE-MET MAD PHASING AND DATA FROM ANOTHER CRYSTAL WAS USED FOR REFINEMENT.
.175M Na Cl, .06M Acetic Acid, 20% MPD, .04M Acetate_Na, 0.0008M Cymal-6, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
-
Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
100
1
1,2
1
Diffraction source
Source
Site
Beamline
ID
Wavelength
Wavelength (Å)
SYNCHROTRON
SSRL
BL11-1
1
0.983966
SYNCHROTRON
SSRL
BL9-1
2
0.97916, 0.97877, 0.90496
Detector
Type
ID
Detector
Date
Details
ADSC QUANTUM 315
1
CCD
Jul 2, 2002
flatmirror
MARRESEARCH
2
IMAGE PLATE
Jun 23, 2002
Flatmirror
Radiation
ID
Monochromator
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
singlecrystalSi(311) bentmonochromator
SINGLEWAVELENGTH
M
x-ray
1
2
singlecrystalSi(311) bentmonochromator
MAD
M
x-ray
2
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.983966
1
2
0.97916
1
3
0.97877
1
4
0.90496
1
Reflection
Resolution: 2.29→47.83 Å / Num. obs: 60572 / % possible obs: 91.7 % / Redundancy: 4.5 % / Biso Wilson estimate: 65.61 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 13
Reflection shell
Resolution: 2.29→2.36 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.513 / Mean I/σ(I) obs: 1.2 / Num. unique all: 2500 / % possible all: 51.7
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Processing
Software
Name
Version
Classification
MOSFLM
datareduction
SCALA
4.2)
datascaling
SOLVE
phasing
RESOLVE
modelbuilding
REFMAC
5.2.0005
refinement
CCP4
(SCALA)
datascaling
RESOLVE
phasing
Refinement
Method to determine structure: MAD / Resolution: 2.29→47.83 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.931 / SU B: 12.483 / SU ML: 0.145 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.216 / ESU R Free: 0.193 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DUE TO INSUFFICIENT DENSITY, THE FOLLOWING SEGMENTS HAVE NOT BEEN MODELED: CHAIN A 187-188, 254-257, 318-330, 391-412 AND CHAIN B 186-187, ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DUE TO INSUFFICIENT DENSITY, THE FOLLOWING SEGMENTS HAVE NOT BEEN MODELED: CHAIN A 187-188, 254-257, 318-330, 391-412 AND CHAIN B 186-187, 254-258, 321-330, 392-413. RAMACHANDRAN OUTLIERS A/B116 AND A334 ARE LOCATED IN WELL DEFINED DENSITY. THE NOMINAL RESOLUTION IS 2.40 A WITH 4140 OBSERVED REFLECTIONS BETWEEN 2.40-2.29 (50 % COMPLETE FOR THIS SHELL) INCLUDED IN THE REFINEMENT.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24782
3075
5.1 %
RANDOM
Rwork
0.21043
-
-
-
obs
0.2123
57462
91.23 %
-
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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