Mass: 18.015 Da / Num. of mol.: 1813 / Source method: isolated from a natural source / Formula: H2O
-
Details
Nonpolymer details
In the active site the multiple species are all co-existing, however, due to the limitations of the ...In the active site the multiple species are all co-existing, however, due to the limitations of the chemical component dictionary, they have been broken down into separate components.
Sequence details
The authors indicate that UniProt is incorrect in assigning residue 400 as Gln
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION
-
Sample preparation
Crystal
Density Matthews: 2.32 Å3/Da / Density % sol: 46.93 %
Crystal grow
Temperature: 291 K / Method: vapor diffusion, sitting drop / Details: PEG 8000, NaCl, Imidazole/Malate, Sodiumdithionite
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97918 Å / Relative weight: 1
Reflection
Resolution: 1.53→38.71 Å / Num. obs: 301848 / % possible obs: 96.2 % / Redundancy: 7.2 % / Rsym value: 0.127 / Net I/σ(I): 11.3
Reflection shell
Resolution: 1.53→1.61 Å / Redundancy: 7.2 % / Rmerge(I) obs: 0.795 / Mean I/σ(I) obs: 2.2 / % possible all: 96.1
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0123
refinement
SCALA
datascaling
XDS
datascaling
Coot
modelbuilding
Refinement
Resolution: 1.53→100.43 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.967 / SU B: 2.468 / SU ML: 0.044 / Cross valid method: THROUGHOUT / ESU R: 0.066 / ESU R Free: 0.063 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.15971
14889
4.9 %
RANDOM
Rwork
0.14405
-
-
-
obs
0.14482
286922
96.07 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK