SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB", "BD" IN EACH CHAIN ON SHEET RECORDS ... SHEET DETERMINATION METHOD: DSSP THE SHEETS PRESENTED AS "AB", "BD" IN EACH CHAIN ON SHEET RECORDS BELOW IS ACTUALLY AN 6-STRANDED BARREL THIS IS REPRESENTED BY A 7-STRANDED SHEET IN WHICH THE FIRST AND LAST STRANDS ARE IDENTICAL.
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.0723 Å / Relative weight: 1
Reflection
Resolution: 3.02→70.71 Å / Num. obs: 15159 / % possible obs: 100 % / Observed criterion σ(I): -10 / Redundancy: 6.9 % / Biso Wilson estimate: 71.7 Å2 / Rmerge(I) obs: 0.12 / Net I/σ(I): 12.7
Reflection shell
Resolution: 3.02→3.18 Å / Rmerge(I) obs: 0.7 / Mean I/σ(I) obs: 3.1 / % possible all: 100
-
Processing
Software
Name
Version
Classification
REFMAC
5.5.0102
refinement
MOSFLM
datareduction
SCALA
datascaling
REFMAC
phasing
Refinement
Method to determine structure: OTHER Starting model: NONE Resolution: 3.02→70.71 Å / Cor.coef. Fo:Fc: 0.942 / Cor.coef. Fo:Fc free: 0.904 / SU B: 14.115 / SU ML: 0.248 / Cross valid method: THROUGHOUT / ESU R: 0.562 / ESU R Free: 0.328 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WERE REFINED INDIVIDUALLY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23879
763
5 %
RANDOM
Rwork
0.18412
-
-
-
obs
0.18674
14395
100 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK