Mass: 18.015 Da / Num. of mol.: 101 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
-
Experiment
Experiment
Method
Number of used crystals
X-RAY DIFFRACTION
1
NEUTRON DIFFRACTION
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Sample preparation
Crystal
Density Matthews: 2.19 Å3/Da / Density % sol: 44 % / Description: Volume approximately 1.0 mm3
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: 12-15% PEG 4000 OR PEG 3000, 0.1M MGCL2, 0.015M BETA MERCAPTOETHANOL, 0.1M TRIS-DCL, PD 7.9, 0.4M NaSCN. All dissolved in D2O. Crystal grown in a 15 + 15 microlitre sitting drop that was ...Details: 12-15% PEG 4000 OR PEG 3000, 0.1M MGCL2, 0.015M BETA MERCAPTOETHANOL, 0.1M TRIS-DCL, PD 7.9, 0.4M NaSCN. All dissolved in D2O. Crystal grown in a 15 + 15 microlitre sitting drop that was first equilibrated for 1 week. A small crystal grown at 20-28% PEG was introduced. The drop was fed with fresh protein by adding 3-4 micro litres of protein with 10 mM lactose every 3-4 days for 3 months. Then the lactose was exchanged for glycerol by dialysis for at least one month against 10% glycerol (1.37 M), 24% PEG 4000 in the same buffer. For details see Manzoni et al. (2016).
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
298
1
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
MAX II
I911-3
1
1
NUCLEAR REACTOR
FRM II
BIODIFF
2
2.67
Detector
Type
ID
Detector
Date
MARMOSAIC 225 mm CCD
1
CCD
May 15, 2016
BIODIFF
2
IMAGE PLATE
Nov 1, 2015
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
Monochromator
1
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
neutron
2
PG(002)
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1
1
2
2.67
1
Reflection
Biso Wilson estimate: 11.45 Å2 / Entry-ID: 6EXY
Resolution (Å)
Num. obs
% possible obs (%)
Redundancy (%)
CC1/2
Rmerge(I) obs
Rpim(I) all
Diffraction-ID
Net I/σ(I)
1.1-43.1
54414
95
12.3
1
0.068
0.02
1
20.2
1.65-28.2
16592
94.7
3.1
0.135
0.087
2
5.9
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Mean I/σ(I) obs
CC1/2
Rpim(I) all
Diffraction-ID
% possible all
Num. unique obs
1.1-1.12
7
1.259
1.4
0.726
0.543
1
91.5
1.65-1.71
2.6
0.499
1.6
2
90
1544
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Processing
Software
Name
Version
Classification
PHENIX
1.13_2998
refinement
PHENIX
1.13_2998
refinement
HKL-2000
datareduction
XDS
datareduction
Aimless
datascaling
PHENIX
1.13_2998
phasing
Refinement
SU ML: 0.0845 / Cross valid method: FREE R-VALUE / Method to determine structure: FOURIER SYNTHESIS / Phase error: 14.161 / Shrinkage radii: 0.9 Å / VDW probe radii: 1.2 Å / Starting model: 3ZSJ
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