Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.92819 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.202
1
1
-H, -K, H+L
2
0.798
Reflection
Resolution: 1.88→41.98 Å / Num. obs: 34407 / % possible obs: 99 % / Redundancy: 6.9 % / Rmerge(I) obs: 0.085 / Net I/σ(I): 13.1
Reflection shell
Resolution: 1.88→1.96 Å / Redundancy: 6.9 % / Rmerge(I) obs: 0.963 / Mean I/σ(I) obs: 1.8
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0135
refinement
XDS
datareduction
XSCALE
datascaling
PHASER
phasing
Aimless
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: unpublished model Resolution: 1.88→41.98 Å / Cor.coef. Fo:Fc: 0.961 / Cor.coef. Fo:Fc free: 0.949 / SU B: 4.965 / SU ML: 0.077 / Cross valid method: THROUGHOUT / ESU R: 0.03 / ESU R Free: 0.027 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.21702
1809
5.3 %
RANDOM
Rwork
0.18468
-
-
-
obs
0.18641
32604
98.36 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å