Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97856 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.255
1
1
K, H, -L
2
0.244
1
1
-K, -H, -L
3
0.25
1
1
-h,-k,l
4
0.251
Reflection
Resolution: 1.57→37.33 Å / Num. obs: 72562 / % possible obs: 99.19 % / Redundancy: 7 % / CC1/2: 1 / Rmerge(I) obs: 0.067 / Net I/σ(I): 15.7
Reflection shell
Resolution: 1.57→1.6 Å / Redundancy: 1.3 % / Mean I/σ(I) obs: 1.3 / Num. unique obs: 7267 / CC1/2: 0.469 / % possible all: 99.45
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0230
refinement
PDB_EXTRACT
3.24
dataextraction
xia2
datareduction
xia2
datascaling
PHENIX
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.57→31.1 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.969 / SU B: 0.927 / SU ML: 0.036 / Cross valid method: THROUGHOUT / ESU R: 0.019 / ESU R Free: 0.019 / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.193
-
5.2 %
RANDOM
Rwork
0.1742
-
-
-
obs
-
72465
99.45 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å