FeoA domain / Ferrous iron transport protein A (FeoA) / Ferrous iron transporter, core domain / Ferrous iron transporter FeoA domain / FeoA / Transcriptional repressor, C-terminal / SH3 type barrels. / Roll / Mainly Beta Similarity search - Domain/homology
Mass: 18.015 Da / Num. of mol.: 181 / Source method: isolated from a natural source / Formula: H2O
-
Experimental details
-
Experiment
Experiment
Method: X-RAY DIFFRACTION / Number of used crystals: 2
-
Sample preparation
Crystal
Density Matthews: 2.63 Å3/Da / Density % sol: 53.18 %
Crystal grow
Temperature: 298 K / Method: vapor diffusion, sitting drop / pH: 7.5 Details: Sodium Phosphate, Potassium Phosphate, pH 7.5, vapor diffusion, sitting drop, temperature 298K
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Data collection
Diffraction
ID
Mean temperature (K)
Crystal-ID
1
298
1
2
298
1
Diffraction source
Source
Site
Beamline
ID
Wavelength (Å)
SYNCHROTRON
APS
22-ID
1
1.9
SYNCHROTRON
APS
22-ID
2
1.9
Detector
Type
ID
Detector
Date
MARMOSAIC 300 mm CCD
1
CCD
Dec 9, 2007
MARMOSAIC 300 mm CCD
2
CCD
Dec 9, 2007
Radiation
ID
Protocol
Scattering type
Wavelength-ID
1
SINGLEWAVELENGTH
x-ray
1
2
SINGLEWAVELENGTH
x-ray
1
Radiation wavelength
Wavelength: 1.9 Å / Relative weight: 1
Reflection
Redundancy: 22.5 % / Av σ(I) over netI: 33.8 / Number: 454770 / Rmerge(I) obs: 0.048 / Χ2: 1.44 / D res high: 2 Å / D res low: 50 Å / Num. obs: 20216 / % possible obs: 92.7
Method to determine structure: SAD Starting model: ab initio Resolution: 2→19.34 Å / Cor.coef. Fo:Fc: 0.952 / Cor.coef. Fo:Fc free: 0.923 / Occupancy max: 1 / Occupancy min: 0.35 / SU B: 3.351 / SU ML: 0.097 / Cross valid method: THROUGHOUT / ESU R: 0.173 / ESU R Free: 0.163 / Stereochemistry target values: MAXIMUM LIKELIHOOD / Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.22789
1039
5.2 %
RANDOM
Rwork
0.17291
-
-
-
obs
0.17576
19064
100 %
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Solvent computation
Ion probe radii: 0.8 Å / Shrinkage radii: 0.8 Å / VDW probe radii: 1.2 Å / Solvent model: BABINET MODEL WITH MASK
Displacement parameters
Biso mean: 19.723 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.02 Å2
0 Å2
-0.01 Å2
2-
-
0.02 Å2
0 Å2
3-
-
-
-0.01 Å2
Refinement step
Cycle: LAST / Resolution: 2→19.34 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
2134
0
11
181
2326
Refine LS restraints
Refine-ID
Type
Dev ideal
Dev ideal target
Number
X-RAY DIFFRACTION
r_bond_refined_d
0.019
0.022
2186
X-RAY DIFFRACTION
r_bond_other_d
0.004
0.02
1536
X-RAY DIFFRACTION
r_angle_refined_deg
1.864
2.02
2938
X-RAY DIFFRACTION
r_angle_other_deg
1.154
3
3788
X-RAY DIFFRACTION
r_dihedral_angle_1_deg
14.335
5
297
X-RAY DIFFRACTION
r_dihedral_angle_2_deg
30.098
21.887
53
X-RAY DIFFRACTION
r_dihedral_angle_3_deg
14.869
15
408
X-RAY DIFFRACTION
r_dihedral_angle_4_deg
24.201
15
17
X-RAY DIFFRACTION
r_chiral_restr
0.24
0.2
359
X-RAY DIFFRACTION
r_gen_planes_refined
0.006
0.02
2335
X-RAY DIFFRACTION
r_gen_planes_other
0.001
0.02
374
X-RAY DIFFRACTION
r_nbd_refined
0.221
0.2
362
X-RAY DIFFRACTION
r_nbd_other
0.199
0.2
1612
X-RAY DIFFRACTION
r_nbtor_refined
0.163
0.2
1043
X-RAY DIFFRACTION
r_nbtor_other
0.089
0.2
1229
X-RAY DIFFRACTION
r_xyhbond_nbd_refined
0.198
0.2
136
X-RAY DIFFRACTION
r_xyhbond_nbd_other
0.149
0.2
2
X-RAY DIFFRACTION
r_metal_ion_refined
X-RAY DIFFRACTION
r_metal_ion_other
X-RAY DIFFRACTION
r_symmetry_vdw_refined
0.292
0.2
13
X-RAY DIFFRACTION
r_symmetry_vdw_other
0.259
0.2
42
X-RAY DIFFRACTION
r_symmetry_hbond_refined
0.078
0.2
7
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
1.373
1.5
1527
X-RAY DIFFRACTION
r_mcbond_other
0.287
1.5
627
X-RAY DIFFRACTION
r_mcangle_it
2.032
2
2353
X-RAY DIFFRACTION
r_scbond_it
3.198
3
735
X-RAY DIFFRACTION
r_scangle_it
5.145
4.5
583
X-RAY DIFFRACTION
r_rigid_bond_restr
X-RAY DIFFRACTION
r_sphericity_free
X-RAY DIFFRACTION
r_sphericity_bonded
LS refinement shell
Resolution: 2→2.052 Å / Total num. of bins used: 20
Rfactor
Num. reflection
% reflection
Rfree
0.238
83
-
Rwork
0.17
1265
-
obs
-
-
100 %
+
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