iron import into cell / Oxidoreductases; Acting on a peroxide as acceptor; Peroxidases / peroxidase activity / heme binding / metal ion binding Similarity search - Function
Mass: 18.015 Da / Num. of mol.: 621 / Source method: isolated from a natural source / Formula: H2O
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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: 2.06 Å3/Da / Density % sol: 40.22 %
Crystal grow
Temperature: 291 K / Method: vapor diffusion, hanging drop / pH: 5.5 Details: Crystals were grown by the vapour diffusion hanging drop method using a ferric protein solution at 13 mg/ml equilibrated against a reservoir consisting of 17-24% PEG 3000 and 50-100 mM sodium citrate, pH 5.5.
Monochromator: Si(111) Double crystal / Protocol: SINGLE WAVELENGTH / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
Wavelength: 0.98 Å / Relative weight: 1
Reflection
Resolution: 1.45→77.53 Å / Num. obs: 112162 / % possible obs: 98.3 % / Redundancy: 2.9 % / Biso Wilson estimate: 7.1 Å2 / Rmerge(I) obs: 0.107 / Net I/σ(I): 8
Reflection shell
Resolution: 1.45→1.47 Å / Redundancy: 3 % / Rmerge(I) obs: 0.749 / Mean I/σ(I) obs: 1.6 / % possible all: 99.6
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Processing
Software
Name
Version
Classification
REFMAC
5.8.0155
refinement
Aimless
0.5.15
datascaling
PDB_EXTRACT
3.22
dataextraction
XDS
datareduction
MOLREP
phasing
Refinement
Method to determine structure: MOLECULAR REPLACEMENT / Resolution: 1.45→77.53 Å / SU B: 2.113 / SU ML: 0.081 / Cross valid method: THROUGHOUT / σ(F): 0 / ESU R: 0.092 / ESU R Free: 0.092 Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS U VALUES REFINED INDIVIDUALLY
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.254
5529
4.9 %
RANDOM
Rwork
0.221
-
-
-
obs
0.222
106599
98.1 %
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Displacement parameters
Biso mean: 12.82 Å2
Baniso -1
Baniso -2
Baniso -3
1-
-0.16 Å2
0 Å2
0.15 Å2
2-
-
0.09 Å2
0 Å2
3-
-
-
0.06 Å2
Refinement step
Cycle: LAST / Resolution: 1.45→77.53 Å
Protein
Nucleic acid
Ligand
Solvent
Total
Num. atoms
5597
0
95
621
6313
+
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