Monochromator: DIAMOND(III) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
0.933
1
2
0.9792
1
Reflection
Resolution: 2.5→30 Å / Num. obs: 26662 / % possible obs: 99.9 % / Observed criterion σ(I): 1.2 / Redundancy: 24.4 % / Rmerge(I) obs: 0.15 / Net I/σ(I): 26
Reflection shell
Resolution: 2.5→2.59 Å / Redundancy: 12 % / Rmerge(I) obs: 0.54 / Mean I/σ(I) obs: 1.2 / % possible all: 99.5
-
Processing
Software
Name
Version
Classification
pirate
modelbuilding
SCALEPACK
datascaling
SHELXCD
phasing
SHELXD
phasing
SHARP
phasing
pirate
phasing
REFMAC
5.2.0019
refinement
Refinement
Method to determine structure: MAD / Resolution: 2.5→20 Å / Cor.coef. Fo:Fc: 0.916 / Cor.coef. Fo:Fc free: 0.859 / SU B: 25.264 / SU ML: 0.277 / TLS residual ADP flag: UNVERIFIED / Cross valid method: THROUGHOUT / ESU R: 0.684 / ESU R Free: 0.342 Stereochemistry target values: MAXIMUM LIKELIHOOD WITH PHASES Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED RESIDUES 270-276, 537-549 AND 601-610 ARE OMITTED.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.289
1244
4.8 %
RANDOM
Rwork
0.226
-
-
-
obs
0.229
24542
97.7 %
-
Solvent computation
Ion probe radii: 1 Å / Shrinkage radii: 1 Å / VDW probe radii: 1.4 Å / Solvent model: MASK