Type: MARMOSAIC 225 mm CCD / Detector: CCD / Date: Jun 21, 2010
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 1.85→50 Å / Num. obs: 137596 / % possible obs: 99.9 % / Redundancy: 10.6 % / Rmerge(I) obs: 0.102 / Net I/σ(I): 17.6
Reflection shell
Resolution (Å)
Redundancy (%)
Rmerge(I) obs
Diffraction-ID
% possible all
1.85-1.88
5.7
0.335
1
98.6
1.88-1.92
6.4
0.308
1
99.4
1.92-1.95
7.3
0.283
1
99.9
1.95-1.99
8.5
0.259
1
100
1.99-2.04
10.6
0.239
1
100
2.04-2.08
11.3
0.225
1
100
2.08-2.14
11.3
0.2
1
100
2.14-2.19
11.4
0.181
1
100
2.19-2.26
11.4
0.167
1
100
2.26-2.33
11.4
0.159
1
100
2.33-2.41
11.5
0.148
1
100
2.41-2.51
11.5
0.141
1
100
2.51-2.63
11.5
0.139
1
100
2.63-2.76
11.6
0.137
1
100
2.76-2.94
11.6
0.123
1
100
2.94-3.16
11.6
0.098
1
100
3.16-3.48
11.7
0.082
1
100
3.48-3.99
11.6
0.094
1
100
3.99-5.02
11.6
0.068
1
100
5.02-50
11.5
0.047
1
100
-
Processing
Software
Name
Version
Classification
NB
DENZO
datareduction
SCALEPACK
datascaling
REFMAC
5.6.0117
refinement
PDB_EXTRACT
3.11
dataextraction
Refinement
Method to determine structure: SAD / Resolution: 1.85→47.04 Å / Cor.coef. Fo:Fc: 0.959 / Cor.coef. Fo:Fc free: 0.952 / Occupancy max: 1 / Occupancy min: 0.35 / SU B: 1.659 / SU ML: 0.052 / Cross valid method: THROUGHOUT / ESU R: 0.093 / ESU R Free: 0.087 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN USED IF PRESENT IN THE INPUT
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.18311
6915
5 %
RANDOM
Rwork
0.16935
-
-
-
obs
0.17004
130638
99.89 %
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: MASK
Displacement parameters
Biso mean: 20.561 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.01 Å2
-0.01 Å2
-0 Å2
2-
-
-0.01 Å2
-0 Å2
3-
-
-
0.03 Å2
Refinement step
Cycle: LAST / Resolution: 1.85→47.04 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
7321
0
215
667
8203
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.01
0.02
7764
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.299
1.97
10598
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
5.91
5
913
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
36.712
24.603
378
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
11.74
15
1242
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
14.934
15
41
X-RAY DIFFRACTION
r_chiral_restr
0.09
0.2
1183
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.021
5933
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
X-RAY DIFFRACTION
r_scbond_it
X-RAY DIFFRACTION
r_scangle_it
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 1.851→1.899 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.235
517
-
Rwork
0.2
9525
-
obs
-
-
98.86 %
+
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