Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.071 Å / Relative weight: 1
Reflection
Resolution: 1.9→20 Å / Num. obs: 20247 / % possible obs: 97 % / Observed criterion σ(I): 0 / Redundancy: 3.2 % / Rmerge(I) obs: 0.12 / Net I/σ(I): 8.6
Reflection shell
Resolution: 1.9→2 Å / Redundancy: 4 % / Mean I/σ(I) obs: 3.9 / % possible all: 99
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0005
refinement
XDS
datareduction
XSCALE
datascaling
SHARP
phasing
Refinement
Method to determine structure: MIRAS / Resolution: 1.9→15 Å / Cor.coef. Fo:Fc: 0.931 / Cor.coef. Fo:Fc free: 0.889 / SU B: 6.49 / SU ML: 0.175 / TLS residual ADP flag: UNVERIFIED / Cross valid method: THROUGHOUT / ESU R: 0.216 / ESU R Free: 0.193 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE RFREE VALUES ARE RELATIVELY HIGH. THEY DO NOT DECREASE WHEN APPLYING DIFFERENT RESOLUTION OR SIGMA CUT- OFFS (HIGH AND OR LOW), OR ...Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE RFREE VALUES ARE RELATIVELY HIGH. THEY DO NOT DECREASE WHEN APPLYING DIFFERENT RESOLUTION OR SIGMA CUT- OFFS (HIGH AND OR LOW), OR INCLUSION OF (PARTIAL) NCS. ALTHOUGH WE FOUND RELATIVELY FEW WATER MOLECULES, THERE ARE NO UNEXPLAINED PEAKS IN THE FOBS-FCALC ELECTRON DENSITY MAPS. THERE IS NO INDICATION FOR TWINNING, MOREOVER, THE RSYM AND RFREE VALUES DO NOT DECREASE WHEN ANALYSING THE DATA IN ANY OF THE THREE MONOCLINIC POSSIBILITIES. THE HIGH R-FACTORS MAY BE CAUSED BY THE TRANSLATIONAL NCS (0.5, 0.5, 0.007) THAT RELATES THE TWO MONOMERS IN THE AU (VAJDOS, F.F., YOO, S., HOUSEWEART, M., SUNDQUIST, W.I. AND HILL, C.P. (1997) PROTEIN SCI. 6, 2297)
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.288
1011
5 %
RANDOM
Rwork
0.232
-
-
-
obs
0.234
19220
100 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK