Mass: 18.015 Da / Num. of mol.: 782 / Source method: isolated from a natural source / Formula: H2O
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 2.28 Å3/Da / Density % sol: 46 % Description: INITIAL MAD SOLUTION WAS SOLVED IN P21 FROM AN SE- MET CRYSTAL IN SAME CONDITION. DURING REFINEMENT THE CORRECT SPACE GROUP WAS DETERMINED TO BE P1. SEE METHODS IN JOURNAL ARTICLE.
Crystal grow
Details: 0.1 M TRIS (PH 8.0), 2 MM ZNCL2, 20% PEG 6000
Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.9795 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.153
1
1
-h,-k,l
2
0.245
1
1
h,-k,-l
3
0.176
1
1
-H, K, -L
4
0.425
Reflection
Resolution: 1.69→44.74 Å / Num. obs: 153732 / % possible obs: 89 % / Observed criterion σ(I): 6 / Redundancy: 1.9 % / Rmerge(I) obs: 0.1 / Net I/σ(I): 5
Reflection shell
Resolution: 1.69→1.72 Å / Redundancy: 1.9 % / Rmerge(I) obs: 0.71 / Mean I/σ(I) obs: 1.1 / % possible all: 85.6
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Processing
Software
Name
Version
Classification
MOSFLM
datareduction
Aimless
datascaling
autoSHARP
phasing
PHASER
phasing
REFMAC
5.8.0049
refinement
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 1.69→40.81 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.932 / SU B: 1.306 / SU ML: 0.047 / Cross valid method: THROUGHOUT / ESU R: 0.023 / ESU R Free: 0.023 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.20762
7790
5.1 %
RANDOM
Rwork
0.17003
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obs
0.17188
145936
88.93 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK