Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Mar 22, 2013
Radiation
Monochromator: Ni FILTER / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97872 Å / Relative weight: 1
Reflection
Resolution: 3→50 Å / Num. all: 6677 / Num. obs: 6677 / % possible obs: 100 % / Redundancy: 10.2 % / Rmerge(I) obs: 0.114 / Net I/σ(I): 19.2
Reflection shell
Resolution: 3→3.16 Å / Redundancy: 10.5 % / Rmerge(I) obs: 1.19 / Mean I/σ(I) obs: 2.2 / % possible all: 100
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Processing
Software
Name
Version
Classification
HKL-2000
datacollection
PHASER
phasing
REFMAC
5.6.0117
refinement
HKL-2000
datareduction
HKL-2000
datascaling
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: THA8 Apo structure Resolution: 3→50 Å / Cor.coef. Fo:Fc: 0.946 / Cor.coef. Fo:Fc free: 0.935 / SU B: 17.639 / SU ML: 0.295 / Cross valid method: THROUGHOUT / ESU R Free: 0.354 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.23151
315
4.7 %
RANDOM
Rwork
0.20521
-
-
-
obs
0.20651
6334
99.91 %
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all
-
6340
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK