Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 1.5418 Å / Relative weight: 1
Reflection
Resolution: 1.9→29.25 Å / Num. obs: 50691 / % possible obs: 99.6 % / Observed criterion σ(I): 2 / Redundancy: 5.6 % / Biso Wilson estimate: 33.11 Å2 / Rmerge(I) obs: 0.1 / Net I/σ(I): 8.2
Reflection shell
Resolution: 1.9→1.95 Å / Redundancy: 3.8 % / Rmerge(I) obs: 1.38 / Mean I/σ(I) obs: 0.8 / % possible all: 96.1
-
Processing
Software
Name
Version
Classification
BUSTER
2.9.2
refinement
MOSFLM
datareduction
SCALA
datascaling
PHASER
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.9→29.25 Å / Cor.coef. Fo:Fc: 0.9413 / Cor.coef. Fo:Fc free: 0.9228 / Cross valid method: THROUGHOUT / σ(F): 0 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=ZN MG F03. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=5647. NUMBER WITH APPROX DEFAULT CCP4 ATOM ...Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. RESIDUE TYPES WITHOUT CCP4 ATOM TYPE IN LIBRARY=ZN MG F03. NUMBER OF ATOMS WITH PROPER CCP4 ATOM TYPE=5647. NUMBER WITH APPROX DEFAULT CCP4 ATOM TYPE=15. NUMBER TREATED BY BAD NON-BONDED CONTACTS=4.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2483
2563
5.06 %
RANDOM
Rwork
0.2133
-
-
-
obs
0.2151
50627
-
-
Displacement parameters
Biso mean: 41.44 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-11.8208 Å2
0 Å2
0 Å2
2-
-
8.0208 Å2
0 Å2
3-
-
-
3.8001 Å2
Refine analyze
Luzzati coordinate error obs: 0.389 Å
Refinement step
Cycle: LAST / Resolution: 1.9→29.25 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5278
0
19
369
5666
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.01
5423
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.07
7345
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1889
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
141
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
773
HARMONIC
5
X-RAY DIFFRACTION
t_it
5423
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
0
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_omega_torsion
2.68
X-RAY DIFFRACTION
t_other_torsion
19.65
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
703
SEMIHARMONIC
5
X-RAY DIFFRACTION
t_sum_occupancies
X-RAY DIFFRACTION
t_utility_distance
X-RAY DIFFRACTION
t_utility_angle
X-RAY DIFFRACTION
t_utility_torsion
X-RAY DIFFRACTION
t_ideal_dist_contact
6741
SEMIHARMONIC
4
LS refinement shell
Resolution: 1.9→1.95 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.5491
197
5.55 %
Rwork
0.5538
3351
-
all
0.5535
3548
-
+
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