Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.24→45.3 Å / Num. obs: 61500 / % possible obs: 97.1 % / Observed criterion σ(I): -3 / Redundancy: 6.76 % / Biso Wilson estimate: 17.31 Å2 / Rmerge(I) obs: 0.06 / Net I/σ(I): 16.83
Reflection shell
Resolution: 1.24→1.27 Å / Rmerge(I) obs: 0.745 / Mean I/σ(I) obs: 2.65 / % possible all: 80.5
-
Processing
Software
Name
Version
Classification
NB
REFMAC
5.6.0062
refinement
XSCALE
datascaling
PDB_EXTRACT
3.22
dataextraction
XDS
datareduction
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: INHOUSE MODEL Resolution: 1.24→45.3 Å / Cor.coef. Fo:Fc: 0.975 / Cor.coef. Fo:Fc free: 0.964 / SU B: 1.765 / SU ML: 0.034 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.059 / ESU R Free: 0.058 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.186
2316
5.1 %
RANDOM
Rwork
0.143
-
-
-
obs
0.145
43268
72.1 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK