Mass: 18.015 Da / Num. of mol.: 34 / Source method: isolated from a natural source / Formula: H2O
Has ligand of interest
Y
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
-
Sample preparation
Crystal
Density Matthews: 3.62 Å3/Da / Density % sol: 66.04 %
Crystal grow
Temperature: 289 K / Method: vapor diffusion, hanging drop Details: The crystal was obtained by mixing 1 uL of protein at 10 mg/mL with 1 uL of mother liquor composed of 0.16 M potassium/sodium tartrate, 14% PEG 3350.
-
Data collection
Diffraction
Mean temperature: 100 K / Serial crystal experiment: N
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.27822 Å / Relative weight: 1
Reflection
Resolution: 2.7→50 Å / Num. obs: 13890 / % possible obs: 98.1 % / Redundancy: 14.8 % / Rmerge(I) obs: 0.094 / Net I/σ(I): 11.5
Reflection shell
Resolution: 2.7→2.75 Å / Redundancy: 11.4 % / Rmerge(I) obs: 0.756 / % possible all: 93
-
Processing
Software
Name
Version
Classification
REFMAC
5.7.0029
refinement
HKL-3000
datascaling
SCALEPACK
datascaling
HKL-3000
datareduction
SHELXD
phasing
DM
phasing
MLPHARE
phasing
HKL-3000
phasing
BUCCANEER
modelbuilding
PDB_EXTRACT
3.27
dataextraction
Refinement
Method to determine structure: SAD / Resolution: 2.7→41.04 Å / Cor.coef. Fo:Fc: 0.914 / Cor.coef. Fo:Fc free: 0.875 / SU B: 21.775 / SU ML: 0.227 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.566 / ESU R Free: 0.321 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: U VALUES : WITH TLS ADDED HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.253
623
5 %
RANDOM
Rwork
0.212
-
-
-
obs
0.214
11791
87.2 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK