Type: MARMOSAIC 300 mm CCD / Detector: CCD / Date: Jan 25, 2012
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97949 Å / Relative weight: 1
Reflection
Resolution: 2.05→34.42 Å / Num. obs: 9281 / % possible obs: 99.79 % / Redundancy: 3.71 % / Rmerge(I) obs: 0.053 / Net I/σ(I): 12.5727
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Num. measured all
Num. unique all
Diffraction-ID
% possible all
2.05-2.16
3.71
0.67
4996
1345
1
99.85
2.16-2.29
3.72
0.39
4711
1267
1
99.92
2.29-2.45
3.75
0.24
4523
1206
1
99.79
2.45-2.65
3.75
0.14
4169
1111
1
99.81
2.65-2.9
3.73
0.1
3840
1029
1
99.75
2.9-3.24
3.73
0.06
3456
926
1
99.89
3.24-3.74
3.73
0.04
3078
825
1
99.68
3.74-4.58
3.7
0.04
2619
708
1
99.7
4.58-6.48
3.59
0.04
1976
550
1
99.9
6.48-34.42
3.35
0.04
1052
314
1
99.03
-
Phasing
Phasing
Method: molecular replacement
-
Processing
Software
Name
Version
Classification
NB
SCALA
CCP4_3.3.20
datascaling
PHASER
phasing
REFMAC
5.7.0027
refinement
PDB_EXTRACT
3.11
dataextraction
XDS
datareduction
Refinement
Method to determine structure: MOLECULAR REPLACEMENT Starting model: unpublished model of complex between same protein construct and a methylated DNA fragment. That structure was solved by a combination of zinc-SAD (SHELXD/E) and molecular replacement ...Starting model: unpublished model of complex between same protein construct and a methylated DNA fragment. That structure was solved by a combination of zinc-SAD (SHELXD/E) and molecular replacement in "density" mode (MOLREP), using ideal DNA (COOT) and human MLL2 (currently unpublished) as search models. Resolution: 2.05→30 Å / Cor.coef. Fo:Fc: 0.96 / Cor.coef. Fo:Fc free: 0.948 / WRfactor Rfree: 0.256 / WRfactor Rwork: 0.22 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 8.214 / SU ML: 0.139 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.186 / ESU R Free: 0.162 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. U VALUES WITH TLS ADDED. COOT and the MOLPROBITY server were also used during refinement.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2434
452
4.87 %
RANDOM
Rwork
0.2155
-
-
-
obs
0.217
9281
99.678 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK BULK SOLVENT
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