Mass: 18.015 Da / Num. of mol.: 32 / Source method: isolated from a natural source / Formula: H2O
Compound details
ENGINEERED RESIDUE IN CHAIN A, CYS 103 TO SER ENGINEERED RESIDUE IN CHAIN A, CYS 106 TO SER ...ENGINEERED RESIDUE IN CHAIN A, CYS 103 TO SER ENGINEERED RESIDUE IN CHAIN A, CYS 106 TO SER ENGINEERED RESIDUE IN CHAIN B, CYS 103 TO SER ENGINEERED RESIDUE IN CHAIN B, CYS 106 TO SER
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION
-
Sample preparation
Crystal
Density Matthews: 2.32 Å3/Da / Density % sol: 47 % / Description: NONE
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 2.8→29.24 Å / Cor.coef. Fo:Fc: 0.9155 / Cor.coef. Fo:Fc free: 0.8818 / Cross valid method: THROUGHOUT / σ(F): 0 / SU Rfree Blow DPI: 0.39 Details: IDEAL-DIST CONTACT TERM CONTACT SETUP. ALL ATOMS HAVE CCP4 ATOM TYPE FROM LIBRARY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.263
573
5 %
RANDOM
Rwork
0.2183
-
-
-
obs
0.2205
11453
99.53 %
-
Displacement parameters
Biso mean: 67.64 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-5.4246 Å2
0 Å2
0 Å2
2-
-
-5.4246 Å2
0 Å2
3-
-
-
10.8491 Å2
Refine analyze
Luzzati coordinate error obs: 0.493 Å
Refinement step
Cycle: LAST / Resolution: 2.8→29.24 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
3348
0
5
32
3385
Refine LS restraints
Refine-ID
Type
Dev ideal
Number
Restraint function
Weight
X-RAY DIFFRACTION
t_bond_d
0.008
3435
HARMONIC
2
X-RAY DIFFRACTION
t_angle_deg
1.11
4678
HARMONIC
2
X-RAY DIFFRACTION
t_dihedral_angle_d
1167
SINUSOIDAL
2
X-RAY DIFFRACTION
t_incorr_chiral_ct
X-RAY DIFFRACTION
t_pseud_angle
X-RAY DIFFRACTION
t_trig_c_planes
84
HARMONIC
2
X-RAY DIFFRACTION
t_gen_planes
487
HARMONIC
5
X-RAY DIFFRACTION
t_it
3435
HARMONIC
20
X-RAY DIFFRACTION
t_nbd
X-RAY DIFFRACTION
t_omega_torsion
2.29
X-RAY DIFFRACTION
t_other_torsion
20.42
X-RAY DIFFRACTION
t_improper_torsion
X-RAY DIFFRACTION
t_chiral_improper_torsion
453
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
3790
SEMIHARMONIC
4
LS refinement shell
Resolution: 2.8→3.07 Å / Total num. of bins used: 6
Rfactor
Num. reflection
% reflection
Rfree
0.2813
147
5.51 %
Rwork
0.2469
2520
-
all
0.2488
2667
-
obs
-
-
99.53 %
Refinement TLS params.
Method: refined / Refine-ID: X-RAY DIFFRACTION
ID
L11 (°2)
L12 (°2)
L13 (°2)
L22 (°2)
L23 (°2)
L33 (°2)
S11 (Å °)
S12 (Å °)
S13 (Å °)
S21 (Å °)
S22 (Å °)
S23 (Å °)
S31 (Å °)
S32 (Å °)
S33 (Å °)
T11 (Å2)
T12 (Å2)
T13 (Å2)
T22 (Å2)
T23 (Å2)
T33 (Å2)
Origin x (Å)
Origin y (Å)
Origin z (Å)
1
2.681
1.1643
1.063
3.6207
1.5607
2.8092
-0.0502
0.1917
-0.3866
-0.6833
0.3939
-0.808
-0.5632
0.0796
-0.3437
0.094
-0.0567
0.1859
-0.2462
-0.045
-0.0393
2.155
-24.6097
-48.7974
2
4.0508
1.8644
0.5485
2.7752
-0.6106
2.2807
0.1865
-0.1791
-0.4107
0.3021
-0.1524
-0.4763
-0.2166
-0.0481
-0.034
0.1982
0.0562
0.0069
-0.2818
-0.0118
-0.0664
-0.4542
-24.6543
-21.7927
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Selection details
1
X-RAY DIFFRACTION
1
CHAINAANDRESSEQ94:308
2
X-RAY DIFFRACTION
2
CHAINBANDRESSEQ95:307
+
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