Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Nov 28, 2012 / Details: MIRRORS
Radiation
Monochromator: SI(111) / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.91841 Å / Relative weight: 1
Reflection
Resolution: 1.76→39.4 Å / Num. obs: 12701 / % possible obs: 99.7 % / Observed criterion σ(I): -3 / Redundancy: 7.1 % / Biso Wilson estimate: 25.8 Å2 / Rmerge(I) obs: 0.12 / Net I/σ(I): 14.3
Reflection shell
Resolution: 1.76→1.86 Å / Redundancy: 7.1 % / Rmerge(I) obs: 1.02 / Mean I/σ(I) obs: 2 / % possible all: 98
-
Processing
Software
Name
Version
Classification
REFMAC
5.8.0073
refinement
XDS
datareduction
XDS
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: TETRAGONAL CRYSTAL FORM OF THE SAME PROTEIN, HOMODIMER Resolution: 1.76→39.36 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.92 / Cross valid method: THROUGHOUT / ESU R: 0.158 / ESU R Free: 0.147 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.24092
1252
9.9 %
RANDOM
Rwork
0.19126
-
-
-
obs
0.19614
11449
99.65 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK