Mass: 18.015 Da / Num. of mol.: 176 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 2.53 Å3/Da / Density % sol: 50.98 % Description: THIS IS THE HIGHER RESOLUTION STRUCTURE WHICH WAS SOLVED BY MR FROM AN INITIAL S-SAD MODEL
Crystal grow
Temperature: 293 K / Method: vapor diffusion Details: VAPOUR DIFFUSION, 20 DEGREES WELL CONTAINED 0.75ML OF SOLUTION A (16-18% PEG3350, 0.1M BISTRISPROPANE PH 6.5, 0.2M POTASSIUM THIOCYANATE) AND 0.25ML SOLUTION B (0.1M SODIUM ACETATE PH 4.6, 2M SODIUM CHLORIDE)
-
Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
100
1
2
1
Diffraction source
Source
Site
Beamline
ID
Wavelength
SYNCHROTRON
ESRF
ID23-2
1
0.873
SYNCHROTRON
ESRF
BM14
2
1.771
Detector
Type
ID
Detector
MARRESEARCH
1
CCD
2
IMAGE PLATE
Radiation
ID
Protocol
Monochromatic (M) / Laue (L)
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
M
x-ray
1
2
M
x-ray
1
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.873
1
2
1.771
1
Reflection
Resolution: 2→27 Å / Num. obs: 18175 / % possible obs: 99.7 % / Observed criterion σ(I): 2 / Redundancy: 3.4 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 13.91
Reflection shell
Resolution: 2→2.07 Å / Redundancy: 2.9 % / Rmerge(I) obs: 0.33 / Mean I/σ(I) obs: 1.96 / % possible all: 98
-
Processing
Software
Name
Version
Classification
HKL-2000
datareduction
HKL-2000
datascaling
SHELX
phasing
MOLREP
phasing
REFMAC
5.2.0019
refinement
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 2→27.05 Å / Cor.coef. Fo:Fc: 0.944 / Cor.coef. Fo:Fc free: 0.923 / SU B: 3.408 / SU ML: 0.098 / Cross valid method: THROUGHOUT / ESU R: 0.167 / ESU R Free: 0.156 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23
986
5.1 %
RANDOM
Rwork
0.185
-
-
-
obs
0.187
18175
99.7 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK