Monochromator: DOUBLE CRYSTAL / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.044 Å / Relative weight: 1
Reflection
Resolution: 1.94→35 Å / Num. obs: 56211 / % possible obs: 98 % / Observed criterion σ(I): 2 / Redundancy: 5.7 % / Rmerge(I) obs: 0.07 / Net I/σ(I): 17.9
Reflection shell
Resolution: 1.94→2.04 Å / Redundancy: 2.6 % / Rmerge(I) obs: 0.2 / Mean I/σ(I) obs: 4.2 / % possible all: 96.9
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Processing
Software
Name
Version
Classification
REFMAC
5.6.0117
refinement
XDS
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: GTHESXA CRYSTAL FORM II Resolution: 1.94→34.28 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.929 / SU B: 4.136 / SU ML: 0.122 / Cross valid method: THROUGHOUT / ESU R: 0.198 / ESU R Free: 0.178 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT. U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.25901
2848
5.1 %
RANDOM
Rwork
0.20873
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-
-
obs
0.21131
53299
97.31 %
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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