Resolution: 2→44.6 Å / Num. obs: 37755 / % possible obs: 95 % / Redundancy: 3.1 % / Biso Wilson estimate: 23.3 Å2 / Rmerge(I) obs: 0.08 / Χ2: 1.191 / Net I/σ(I): 18.9
Reflection shell
Resolution: 2→2.07 Å / % possible obs: 64.8 % / Redundancy: 2.5 % / Rmerge(I) obs: 0.196 / Mean I/σ(I) obs: 5.1 / Num. measured obs: 5008 / Χ2: 0.998 / % possible all: 78.1
-
Phasing
Phasing
Method: MAD
-
Processing
Software
Name
Version
Classification
NB
REFMAC
5.2.0019
refinement
SCALEPACK
datascaling
PDB_EXTRACT
1.601
dataextraction
DENZO
datareduction
SHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 2→44.55 Å / Cor.coef. Fo:Fc: 0.949 / Cor.coef. Fo:Fc free: 0.931 / SU B: 6.607 / SU ML: 0.1 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.169 / ESU R Free: 0.152 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 2. THERE ARE LARGE DIFFERENCE FOURIER PEAKS ON THE CRYSTALLOGRAPHIC 2-FOLD AXIS BETWEEN NEAR ASP 107 AND ASP 110 AND SYMMETRY COPIES ...Details: 1. HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS 2. THERE ARE LARGE DIFFERENCE FOURIER PEAKS ON THE CRYSTALLOGRAPHIC 2-FOLD AXIS BETWEEN NEAR ASP 107 AND ASP 110 AND SYMMETRY COPIES FORMING THE BIOLOGICAL UNIT IN BOTH MONOMERS (A AND B). THESE PEAKS WERE LEFT UNMODELED. 3. THE N-TERMINAL REGION OF MOLECULE B IS LESS WELL ORDERED A PEAK IS OBSERVED IN THE DIFFERENCE MAP FOR THE SE ATOM FROM RESIDUE B1 WHICH WAS NOT MODELED. 4. RESIDUE GLN 73 IS A RAMACHANDRAN OUTLIER IN BOTH CHAINS. THE ELECTRON DENSITY IS GOOD IN THIS REGION AND CLEARLY SUPPORTS THIS BACKBONE CONFORMATION.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.219
1871
5 %
RANDOM
Rwork
0.181
-
-
-
all
0.183
-
-
-
obs
0.18306
35858
94.61 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
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