Type: RIGAKU / Detector: IMAGE PLATE / Date: Jun 1, 1996 / Details: FRANCKS MIRRORS (SUPPER 2 X 6 CM MIRRORS)
Radiation
Monochromator: NI FILTER / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.95→20 Å / Num. obs: 28798 / % possible obs: 95.4 % / Redundancy: 3.4 % / Biso Wilson estimate: 20.4 Å2 / Rmerge(I) obs: 0.06 / Rsym value: 0.06 / Net I/σ(I): 20
Reflection shell
Resolution: 1.95→2.02 Å / Redundancy: 3.3 % / Rmerge(I) obs: 0.06 / Mean I/σ(I) obs: 4.5 / Rsym value: 0.24 / % possible all: 95
Reflection
*PLUS
Num. measured all: 99253 / Rmerge(I) obs: 0.06
Reflection shell
*PLUS
Rmerge(I) obs: 0.243
-
Processing
Software
Name
Version
Classification
X-PLOR
modelbuilding
CNS
0.1
refinement
X-PLOR
refinement
DENZO
datareduction
SCALEPACK
datascaling
X-PLOR
phasing
Refinement
Method to determine structure: DIFFERENCE FOURIER FROM PREVIOUSLY DETERMINED, RELATED STRUCTURE Starting model: UNLIGANDED ECORL Resolution: 1.95→6 Å / Rfactor Rfree error: 0.005 / Isotropic thermal model: RESTRAINED / Cross valid method: THROUGHOUT / σ(F): 0 Details: ALPHA AND BETA ANOMERS (O1) OF D-GALACTOSE WERE REFINED; FINAL OCCUPANCY OF ALPHA ANOMER IS 0.45, THAT OF BETA ANOMER IS 0.55. THE REST OF THE GALACTOSE MOLECULES WAS REFINED AS TWO ...Details: ALPHA AND BETA ANOMERS (O1) OF D-GALACTOSE WERE REFINED; FINAL OCCUPANCY OF ALPHA ANOMER IS 0.45, THAT OF BETA ANOMER IS 0.55. THE REST OF THE GALACTOSE MOLECULES WAS REFINED AS TWO IDENTICAL MOLECULES, GLA AND GAL (401 AND 402, RESPECTIVELY), WITH FIXED OCCUPANCIES OF 0.5.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.206
1710
6.1 %
RANDOM
Rwork
0.179
-
-
-
obs
0.179
27809
99.5 %
-
Displacement parameters
Biso mean: 23.2 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-3.39 Å2
0 Å2
0.51 Å2
2-
-
2.18 Å2
0 Å2
3-
-
-
1.2 Å2
Refine analyze
Free
Obs
Luzzati coordinate error
0.22 Å
0.19 Å
Luzzati d res low
-
5 Å
Luzzati sigma a
0.09 Å
0.12 Å
Refinement step
Cycle: LAST / Resolution: 1.95→6 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
1855
0
106
135
2096
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
X-RAY DIFFRACTION
c_bond_d
0.005
X-RAY DIFFRACTION
c_bond_d_na
X-RAY DIFFRACTION
c_bond_d_prot
X-RAY DIFFRACTION
c_angle_d
X-RAY DIFFRACTION
c_angle_d_na
X-RAY DIFFRACTION
c_angle_d_prot
X-RAY DIFFRACTION
c_angle_deg
1.4
X-RAY DIFFRACTION
c_angle_deg_na
X-RAY DIFFRACTION
c_angle_deg_prot
X-RAY DIFFRACTION
c_dihedral_angle_d
27.2
X-RAY DIFFRACTION
c_dihedral_angle_d_na
X-RAY DIFFRACTION
c_dihedral_angle_d_prot
X-RAY DIFFRACTION
c_improper_angle_d
1.17
X-RAY DIFFRACTION
c_improper_angle_d_na
X-RAY DIFFRACTION
c_improper_angle_d_prot
X-RAY DIFFRACTION
c_mcbond_it
1.45
1.5
X-RAY DIFFRACTION
c_mcangle_it
2.15
2
X-RAY DIFFRACTION
c_scbond_it
2.59
2
X-RAY DIFFRACTION
c_scangle_it
3.86
2.5
LS refinement shell
Resolution: 1.95→2.02 Å / Rfactor Rfree error: 0.016 / Total num. of bins used: 10
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