Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 15, 2009
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1 Å / Relative weight: 1
Reflection
Resolution: 1.2→40.45 Å / Num. obs: 68265 / % possible obs: 99.2 % / Observed criterion σ(I): -3 / Redundancy: 6.87 % / Biso Wilson estimate: 13.67 Å2 / Rmerge(I) obs: 0.099 / Net I/σ(I): 13.88
Reflection shell
Resolution: 1.2→1.23 Å / Rmerge(I) obs: 1.054 / Mean I/σ(I) obs: 1.9 / % possible all: 93.3
-
Processing
Software
Name
Version
Classification
NB
REFMAC
5.5.0088
refinement
XSCALE
datascaling
PDB_EXTRACT
3.22
dataextraction
XDS
datareduction
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: INHOUSE MODEL Resolution: 1.2→40.45 Å / Cor.coef. Fo:Fc: 0.971 / Cor.coef. Fo:Fc free: 0.963 / SU B: 1.326 / SU ML: 0.026 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.043 / ESU R Free: 0.044 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: THE CHLORIDE AT THE POSITION OF THE RIBOSE MAY NOT BE 100% OCCUPIED AND IS ALSO CLOSE TO A GLUTAMATE. ITS DENSITY IS MUCH STRONGER THAN THAT OF THE SURROUNDING WATERS, WHICH IS WHY IT WAS MODELED AS SUCH.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18
3111
5 %
RANDOM
Rwork
0.143
-
-
-
obs
0.145
58577
89.7 %
-
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