Type: MAR / Detector: CCD / Date: Jun 1, 2006 / Details: MIRRORS
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.808 Å / Relative weight: 1
Reflection
Resolution: 1.85→20 Å / Num. obs: 51834 / % possible obs: 98.9 % / Observed criterion σ(I): -3 / Redundancy: 5.05 % / Rmerge(I) obs: 0.04 / Net I/σ(I): 20.9
Reflection shell
Resolution: 1.85→1.88 Å / Rmerge(I) obs: 0.58 / Mean I/σ(I) obs: 2.2 / % possible all: 100
-
Processing
Software
Name
Version
Classification
MOSFLM
datareduction
SCALA
datascaling
SHELX
phasing
SHARP
phasing
REFMAC
5.2.0019
refinement
Refinement
Method to determine structure: MAD Starting model: NONE Resolution: 1.85→19.81 Å / Cor.coef. Fo:Fc: 0.955 / Cor.coef. Fo:Fc free: 0.943 / SU B: 6.329 / SU ML: 0.1 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.145 / ESU R Free: 0.134 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. THE DISORDERED REGION T456-G460 WAS MODELED STEREOCHEMICALLY IN VERY WEAK DIFFERENCE ELECTRON DENSITY, BUT ITS OCCUPANCY WAS SET TO ZERO.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.238
1766
3.4 %
RANDOM
Rwork
0.208
-
-
-
obs
0.209
49809
98.6 %
-
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