Type: MARRESEARCH / Detector: CCD / Date: Nov 5, 2004
Radiation
Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.97958 Å / Relative weight: 1
Reflection
Resolution: 3.45→20 Å / Num. obs: 9357 / % possible obs: 89.9 % / Observed criterion σ(I): 0 / Redundancy: 8.8 % / Rmerge(I) obs: 0.08 / Net I/σ(I): 17
Reflection shell
Resolution: 3.45→3.6 Å / Redundancy: 6.6 % / Rmerge(I) obs: 0.37 / Mean I/σ(I) obs: 2.42 / % possible all: 85
-
Processing
Software
Name
Version
Classification
CNS
1.1
refinement
HKL-2000
datareduction
HKL-2000
datascaling
RESOLVE
phasing
Refinement
Method to determine structure: SAD / Resolution: 3.3→16 Å / Data cutoff high absF: 10000 / Cross valid method: THROUGHOUT / σ(F): 0 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: SIDE CHAINS FOR THE FOLLOWING RESIDUES WERE NOT VISIBLE IN THE ELECTRON DENSITY AND HAVE BEEN MODELLED AS ALANINE RESIDUES. CHAIN A Q13, K15, E16, K58, Q73, L78, L84, L85 CHAIN B E14, K45, ...Details: SIDE CHAINS FOR THE FOLLOWING RESIDUES WERE NOT VISIBLE IN THE ELECTRON DENSITY AND HAVE BEEN MODELLED AS ALANINE RESIDUES. CHAIN A Q13, K15, E16, K58, Q73, L78, L84, L85 CHAIN B E14, K45, K57, D76 CHAIN C D9, Q10, K12, Q13, E16, R39, E44, Q54, K58, Q73 CHAIN D Q7, K57, D60, E63, R64, K67, K68, E77, K81, R82, Q84 CHAIN E Q13, E44, Q54, K58, Q73, Q74, N75 CHAIN F E12, L13, E14, R31, K45, K68, S73
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.3193
481
4.8 %
RANDOM
Rwork
0.2679
-
-
-
obs
0.2679
9357
92.6 %
-
Solvent computation
Bsol: 15.9575 Å2 / ksol: 0.197737 e/Å3
Displacement parameters
Baniso -1
Baniso -2
Baniso -3
1-
-3.953 Å2
0 Å2
0 Å2
2-
-
-3.953 Å2
0 Å2
3-
-
-
7.906 Å2
Refinement step
Cycle: LAST / Resolution: 3.3→16 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3334
0
0
0
3334
Refine LS restraints
Refine-ID
Type
Dev ideal
X-RAY DIFFRACTION
c_bond_d
0.008254
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
1.4398
X-RAY DIFFRACTION
c_angle_deg_na
X-RAY DIFFRACTION
c_angle_deg_prot
X-RAY DIFFRACTION
c_dihedral_angle_d
X-RAY DIFFRACTION
c_dihedral_angle_d_na
X-RAY DIFFRACTION
c_dihedral_angle_d_prot
X-RAY DIFFRACTION
c_improper_angle_d
X-RAY DIFFRACTION
c_improper_angle_d_na
X-RAY DIFFRACTION
c_improper_angle_d_prot
X-RAY DIFFRACTION
c_mcbond_it
X-RAY DIFFRACTION
c_mcangle_it
X-RAY DIFFRACTION
c_scbond_it
X-RAY DIFFRACTION
c_scangle_it
LS refinement shell
Resolution: 3.3→16 Å
Rfactor
Num. reflection
% reflection
Rfree
0.3193
481
4.8 %
Rwork
0.2679
8876
-
obs
-
-
92.6 %
Xplor file
Serial no: 1 / Param file: PROTEIN_REP.PARAM
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