Mass: 18.015 Da / Num. of mol.: 2 / Source method: isolated from a natural source / Formula: H2O
Sequence details
CLONED CONSTRUCT CONTAINS RESIDUES MET1-THR505 AND A SINGLE ILE319VAL MUTATION OF UNKNOWN ORIGIN. ...CLONED CONSTRUCT CONTAINS RESIDUES MET1-THR505 AND A SINGLE ILE319VAL MUTATION OF UNKNOWN ORIGIN. CONSTRUCT CONTAINS A C-TERMINAL AHHHHHH HIS-TAG.
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Experimental details
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Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 1
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Sample preparation
Crystal
Density Matthews: 3.99 Å3/Da / Density % sol: 69.14 % Description: THE MAD MAPS WERE HARD TO INTERPRET AND MR WAS THEREFORE USED AS WELL FOR INITIAL PHASING
Resolution: 2.65→29.77 Å / Cor.coef. Fo:Fc: 0.8787 / Cor.coef. Fo:Fc free: 0.8504 / SU R Cruickshank DPI: 0.361 / Cross valid method: THROUGHOUT / σ(F): 0 / SU R Blow DPI: 0.369 / SU Rfree Blow DPI: 0.278 / SU Rfree Cruickshank DPI: 0.277 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY.
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2882
1503
5.07 %
RANDOM
Rwork
0.2575
-
-
-
obs
0.2591
29646
99.61 %
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Displacement parameters
Biso mean: 106.75 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-15.3526 Å2
0 Å2
0 Å2
2-
-
-15.3526 Å2
0 Å2
3-
-
-
30.7051 Å2
Refine analyze
Luzzati coordinate error obs: 1.091 Å
Refinement step
Cycle: LAST / Resolution: 2.65→29.77 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3901
0
5
2
3908
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.009
4017
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.05
5445
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1837
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
93
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
586
HARMONIC
5
X-RAY DIFFRACTION
t_it
4017
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.52
X-RAY DIFFRACTION
t_other_torsion
3.27
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
513
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
4546
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.65→2.74 Å / Total num. of bins used: 15
Rfactor
Num. reflection
% reflection
Rfree
0.2738
133
4.7 %
Rwork
0.2908
2695
-
all
0.2899
2828
-
obs
-
-
99.61 %
Refinement TLS params.
Method: refined / Origin x: -42.5369 Å / Origin y: 15.719 Å / Origin z: 35.1661 Å
11
12
13
21
22
23
31
32
33
T
0.3374 Å2
0.094 Å2
-0.0194 Å2
-
-0.1221 Å2
-0.0468 Å2
-
-
-0.206 Å2
L
0.15 °2
1.311 °2
-0.003 °2
-
5.2219 °2
-0.5251 °2
-
-
7.082 °2
S
0.0645 Å °
-0.202 Å °
0.0255 Å °
-0.6056 Å °
-0.2459 Å °
0.0721 Å °
-0.4954 Å °
-0.2305 Å °
0.1814 Å °
Refinement TLS group
Selection details: CHAIN A
+
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