Mass: 18.015 Da / Num. of mol.: 106 / Source method: isolated from a natural source / Formula: D2O
Nonpolymer details
AUTHOR STATES THAT THE PYRIDINE NITROGEN FOR THE LIGAND RIS IS IN THE PROTONATED FORM IN THE ...AUTHOR STATES THAT THE PYRIDINE NITROGEN FOR THE LIGAND RIS IS IN THE PROTONATED FORM IN THE CRYSTAL. IN THE DEPOSITED COORDINATES, THE LIGAND RIS HAS TWO DEUTERIUMS, RSD AND D13.
-
Experimental details
-
Experiment
Experiment
Method
Number of used crystals
X-RAY DIFFRACTION
1
NEUTRON DIFFRACTION
1
-
Sample preparation
Crystal
Density Matthews: 2.78 Å3/Da / Density % sol: 55.73 %
Crystal grow
Temperature: 293 K / Method: vapor diffusion, sitting drop / pH: 5 / Details: 0.5M NaCl, 0.1M acetate buffer
-
Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
293
1
2
293
1
Diffraction source
Source
Site
Beamline
Type
ID
Wavelength (Å)
SYNCHROTRON
Photon Factory
AR-NW12A
1
1
SPALLATION SOURCE
JPARC MLF
BL-03
J-PARC MLF BEAMLINE BL-03
2
3.99
Detector
Type
ID
Detector
Date
ADSC QUANTUM 270
1
CCD
Nov 17, 2013
CUSTOM-MADE
2
OSCILLATION CAMERA
Nov 6, 2013
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
M
x-ray
1
2
SINGLEWAVELENGTH
M
neutron
2
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1
1
2
3.99
1
Reflection
Resolution (Å)
Num. obs
% possible obs (%)
Redundancy (%)
Entry-ID
Rmerge(I) obs
Diffraction-ID
1.4-50.07
87200
96.2
7.1
5CG5
0.062
1
2.4-53.57
18415
96.2
3.8
5CG5
0.107
2
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Diffraction-ID
% possible all
1.4-1.42
3.2
0.482
1
95.9
2.4-2.49
2.7
0.612
2
98
-
Processing
Software
Name
Version
Classification
PHENIX
1.8.1_1168
refinement
DENZO
datareduction
SCALEPACK
datascaling
MOLREP
phasing
HKL-2000
datacollection
Refinement
Cross valid method: FREE R-VALUE / Method to determine structure: MOLECULAR REPLACEMENT / Shrinkage radii: 0.9 Å / VDW probe radii: 1.11 Å / Starting model: 1yv5
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