Mass: 18.015 Da / Num. of mol.: 493 / 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
2.59
52.46
2
2.57
51.71
DATA FROM A CRYSTAL OF SE-MET SUBSTITUTED PROTEIN WAS USED FOR THE MAD PHASING EXPERIMENTS AND DATA FROM A CRYSTAL OF NATIVE PROTEIN WAS USED FOR THE FINAL REFINEMENT.
Crystal grow
Temperature (K)
Crystal-ID
Method
pH
Details
277
1
vapor diffusion, sitting drop, nanodrop
7
TRIS pH 7, 0.5M (NH4)2SO4, 10% Glycerol, 30% PEG-600 , pH 7.0, VAPOR DIFFUSION,SITTING DROP,NANODROP, temperature 277K
277
2
vapor diffusion, sitting drop, nanodrop
7
0.5M (NH4)2SO4, 10% Glycerol, 30% PEG-600, TRIS pH 7, pH 7.0, 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
BL9-2
1
0.980078
SYNCHROTRON
SSRL
BL11-1
2
0.979264,0.979562,0.898404
Detector
Type
ID
Detector
Date
Details
ADSC QUANTUM 315
1
CCD
Apr 15, 2004
ADSC QUANTUM 315
2
CCD
May 24, 2004
flatmirror
Radiation
ID
Monochromator
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
doublecrystalmonochromator
SINGLEWAVELENGTH
M
x-ray
1
2
singlecrystalSi(311) bentmonochromator
MAD
M
x-ray
1
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.980078
1
2
0.979264
1
3
0.979562
1
4
0.898404
1
Reflection
Resolution: 1.95→48.75 Å / Num. obs: 71567 / % possible obs: 94.4 % / Redundancy: 3.8 % / Biso Wilson estimate: 32.71 Å2 / Rmerge(I) obs: 0.092 / Net I/σ(I): 11.5
Reflection shell
Resolution: 1.95→2 Å / Redundancy: 2.7 % / Rmerge(I) obs: 0.458 / Mean I/σ(I) obs: 1.7 / Num. unique all: 3069 / % possible all: 56.3
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Processing
Software
Name
Version
Classification
MOSFLM
datareduction
SCALA
4.2)
datascaling
autoSHARP
phasing
SOLOMON
phasing
REFMAC
5.2.0001
refinement
CCP4
(SCALA)
datascaling
Refinement
Method to determine structure: MAD / Resolution: 1.95→48.75 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.93 / SU B: 6.844 / SU ML: 0.1 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.151 / ESU R Free: 0.145 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. THERE IS NO DENSITY PRESENT FOR RESIDUES 87-90 AND 434-435, SO THEY HAVE NOT BEEN MODELED. 3. THE FOLLOWING RESIDUES HAVE MISSING ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. 2. THERE IS NO DENSITY PRESENT FOR RESIDUES 87-90 AND 434-435, SO THEY HAVE NOT BEEN MODELED. 3. THE FOLLOWING RESIDUES HAVE MISSING ATOMS: A1, A16, A40, A48, A65, A70, A151, A199, A222, A311, A314, A315, A319, B1, B9, B34, B40, B60, B70, B86, B110, B125, B199, B216, B311, B315, B340, B348. 4. THE DATA USED IN THE FINAL REFINEMENT WAS FROM A NATIVE CRYSTAL
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22099
3584
5 %
RANDOM
Rwork
0.17389
-
-
-
obs
0.17628
67979
94.05 %
-
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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