Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Mar 26, 2012
Radiation
Monochromator: double flat crystal Si(111) with fixed exit / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.461 Å / Relative weight: 1
Reflection twin
Crystal-ID
ID
Operator
Domain-ID
Fraction
1
1
H, K, L
1
0.679
1
1
-H, -K, H+L
2
0.321
Reflection
Resolution: 2.4→47.9 Å / Num. obs: 92217 / % possible obs: 81.4 % / Observed criterion σ(I): -3
Reflection shell
Resolution: 2.4→2.53 Å / % possible all: 36.7
-
Processing
Software
Name
Version
Classification
Blu-Ice
- Marresearch
datacollection
PHASER
phasing
REFMAC
5.6.0117
refinement
XDS
datareduction
XDS
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.39→47.9 Å / Cor.coef. Fo:Fc: 0.923 / Cor.coef. Fo:Fc free: 0.886 / SU B: 9.167 / SU ML: 0.211 / Cross valid method: THROUGHOUT / ESU R: 0.313 / ESU R Free: 0.063 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT U VALUES : REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23239
9215
10 %
RANDOM
Rwork
0.19173
-
-
-
obs
0.1958
82998
80.67 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK