Mass: 18.015 Da / Num. of mol.: 174 / 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: 1.8 Å3/Da / Density % sol: 33 % / Description: NONE
Crystal grow
Details: 1 MICROLITRE OF 2.4 MG/ML PROTEIN SOLUTION IN 10 MM TRIS-HCL PH 7.0 AND 200 MM NACL WITH 1 MICROLITRE OF 100 MM CITRIC ACID PH 4.0-7.0 AND 1.4-1.6 M AMMONIUM SULFATE SOLUTION
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.979 Å / Relative weight: 1
Reflection
Resolution: 1.53→58 Å / Num. obs: 36025 / % possible obs: 97.6 % / Observed criterion σ(I): 0 / Redundancy: 3.67 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 20.2
Reflection shell
Resolution: 1.53→1.58 Å / Redundancy: 2.28 % / Rmerge(I) obs: 0.17 / Mean I/σ(I) obs: 5.3 / % possible all: 77.3
-
Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
XDS
datareduction
XSCALE
datascaling
autoSHARP
phasing
Refinement
Method to determine structure: SAD Starting model: NONE Resolution: 1.53→57.83 Å / Cor.coef. Fo:Fc: 0.964 / Cor.coef. Fo:Fc free: 0.945 / SU B: 1.261 / SU ML: 0.048 / Cross valid method: THROUGHOUT / ESU R: 0.082 / ESU R Free: 0.085 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.185
960
5.1 %
RANDOM
Rwork
0.144
-
-
-
obs
0.146
17685
98.6 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK