Mass: 18.015 Da / Num. of mol.: 65 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
ALTHOUGH THE REAL SPACE R VALUE FOR SOME OF THE LDA RESIDUES ARE HIGH, THESE LDAO DETERGENT ...ALTHOUGH THE REAL SPACE R VALUE FOR SOME OF THE LDA RESIDUES ARE HIGH, THESE LDAO DETERGENT MOLECULES (RESIDUE NAME IS LDA) ARE PART OF A MICELLE-TYPE STRUCTURE, AND THE OBSERVED DENSITY FOR THESE LIGANDS IS COMPLETELY CONSISTENT WITH THE PACKING REQUIREMENTS OF THE NEIGHBORING LDA MOLECULES.
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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: 3.12 Å3/Da / Density % sol: 60.56 %
Crystal grow
Temperature: 300 K / Method: vapor diffusion / pH: 6.5 Details: 1.6 M trisodium citrate, pH 6.5, VAPOR DIFFUSION, temperature 300K
Resolution: 1.9→1.93 Å / Redundancy: 5.1 % / Rmerge(I) obs: 0.443 / Mean I/σ(I) obs: 3.2 / % possible all: 98.1
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Processing
Software
Name
Version
Classification
NB
REFMAC
5.5.0102
refinement
PDB_EXTRACT
3.1
dataextraction
HKL-3000
datacollection
HKL-3000
datareduction
HKL-3000
datascaling
SHELXS
phasing
Refinement
Method to determine structure: SAD / Resolution: 1.9→10 Å / Cor.coef. Fo:Fc: 0.939 / Cor.coef. Fo:Fc free: 0.913 / Occupancy max: 1 / Occupancy min: 0.5 / SU B: 8.515 / SU ML: 0.118 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R Free: 0.176 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES: RESIDUAL ONLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.28
478
4.8 %
RANDOM
Rwork
0.23
-
-
-
obs
0.232
9889
99.3 %
-
all
-
9889
-
-
Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.4 Å / Solvent model: MASK
Displacement parameters
Biso mean: 41.21 Å2
Baniso -1
Baniso -2
Baniso -3
1-
1.05 Å2
0.52 Å2
0 Å2
2-
-
1.05 Å2
0 Å2
3-
-
-
-1.57 Å2
Refinement step
Cycle: LAST / Resolution: 1.9→10 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
606
0
320
65
991
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.017
0.021
917
X-RAY DIFFRACTION
r_bond_other_d
X-RAY DIFFRACTION
r_angle_refined_deg
1.9
2.301
1179
X-RAY DIFFRACTION
r_angle_other_deg
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
4.576
5
79
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
40.434
27.727
22
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.674
15
116
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
10.914
15
1
X-RAY DIFFRACTION
r_chiral_restr
0.112
0.2
101
X-RAY DIFFRACTION
r_gen_planes_refined
0.008
0.021
439
X-RAY DIFFRACTION
r_gen_planes_other
X-RAY DIFFRACTION
r_nbd_refined
X-RAY DIFFRACTION
r_nbd_other
X-RAY DIFFRACTION
r_nbtor_refined
X-RAY DIFFRACTION
r_nbtor_other
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
X-RAY DIFFRACTION
r_xyhbond_nbd_other
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
X-RAY DIFFRACTION
r_symmetry_vdw_other
X-RAY DIFFRACTION
r_symmetry_hbond_refined
X-RAY DIFFRACTION
r_symmetry_hbond_other
X-RAY DIFFRACTION
r_symmetry_metal_ion_refined
X-RAY DIFFRACTION
r_symmetry_metal_ion_other
X-RAY DIFFRACTION
r_mcbond_it
1.196
1.5
401
X-RAY DIFFRACTION
r_mcbond_other
X-RAY DIFFRACTION
r_mcangle_it
2.19
2
653
X-RAY DIFFRACTION
r_scbond_it
2.825
3
516
X-RAY DIFFRACTION
r_scangle_it
4.55
4.5
526
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 1.9→1.95 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.274
32
-
Rwork
0.208
630
-
obs
-
-
98.66 %
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
1.1858
-0.2517
-0.1908
3.4612
0.8737
1.381
0.0239
0.0514
0.0521
0.0016
0.1416
-0.4036
0.007
0.0121
-0.1656
0.0322
-0.0092
0.0042
0.0918
-0.048
0.0751
29.558
-4.286
-16.28
2
0.5204
0.3499
1.3122
1.1137
1.0582
3.3582
0.0852
-0.0733
-0.0298
0.0086
-0.0142
-0.0046
0.1719
-0.1482
-0.071
0.0279
-0.0311
-0.001
0.1063
-0.0328
0.0511
20.227
13.5
0.31
3
0.8933
0.4957
0.8833
1.2505
1.2001
2.4564
-0.1062
-0.2654
-0.023
-0.0576
-0.1162
0.3045
0.3517
-0.1002
0.2224
0.2401
0.0466
0.0261
0.1346
0.0083
0.1099
22.584
-0.148
-4.168
Refinement TLS group
ID
Refine-ID
Refine TLS-ID
Auth asym-ID
Auth seq-ID
1
X-RAY DIFFRACTION
1
A
1 - 17
2
X-RAY DIFFRACTION
1
A
68 - 80
3
X-RAY DIFFRACTION
2
A
18 - 67
4
X-RAY DIFFRACTION
3
A
101
5
X-RAY DIFFRACTION
3
A
102
6
X-RAY DIFFRACTION
3
A
103
7
X-RAY DIFFRACTION
3
A
104
8
X-RAY DIFFRACTION
3
A
105
9
X-RAY DIFFRACTION
3
A
106
10
X-RAY DIFFRACTION
3
A
107
11
X-RAY DIFFRACTION
3
A
108
12
X-RAY DIFFRACTION
3
A
109
13
X-RAY DIFFRACTION
3
A
110
14
X-RAY DIFFRACTION
3
A
111
15
X-RAY DIFFRACTION
3
A
112
16
X-RAY DIFFRACTION
3
A
113
17
X-RAY DIFFRACTION
3
A
114
18
X-RAY DIFFRACTION
3
A
115
19
X-RAY DIFFRACTION
3
A
116
20
X-RAY DIFFRACTION
3
A
117
21
X-RAY DIFFRACTION
3
A
118
22
X-RAY DIFFRACTION
3
A
119
23
X-RAY DIFFRACTION
3
A
120
+
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