Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.008 Å / Relative weight: 1
Reflection
Resolution: 1.8→30 Å / Num. obs: 104040 / % possible obs: 98.4 % / Observed criterion σ(I): 0 / Redundancy: 5.9 % / Rmerge(I) obs: 0.06 / Net I/σ(I): 27.6
Reflection shell
Resolution: 1.8→1.91 Å / Redundancy: 5.5 % / Rmerge(I) obs: 0.08 / Mean I/σ(I) obs: 8.5 / % possible all: 97.4
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
XDS
datareduction
XSCALE
datascaling
SHARP
phasing
Refinement
Method to determine structure: MAD / Resolution: 1.8→30 Å / Cor.coef. Fo:Fc: 0.947 / Cor.coef. Fo:Fc free: 0.922 / SU B: 4.783 / SU ML: 0.075 / Cross valid method: THROUGHOUT / ESU R: 0.131 / ESU R Free: 0.124 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE DISORDERED AA-BOX2 RESIDUES 385 - 397 WERE MODELED BY MODELLER FISER AND SALI, PROT SCI 9, P1753- 1773, 2000. OCCUPANCIES SET TO 0.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.221
1287
7.3 %
RANDOM
Rwork
0.185
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-
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obs
0.188
16243
100 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: BABINET MODEL WITH MASK