Mass: 18.015 Da / Num. of mol.: 109 / Source method: isolated from a natural source / Formula: H2O
Nonpolymer details
OXYGEN (OXY): COORDINATION BOND TO THE HEME IRON PROTOPORPHYRIN IX CONTAINING FE (HEM): ...OXYGEN (OXY): COORDINATION BOND TO THE HEME IRON PROTOPORPHYRIN IX CONTAINING FE (HEM): COORDINATION BOND BETWEEN FE AND HIS 147
Sequence details
ENGINEERED FIRST RESIDUE GLY 60
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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: 3.91 Å3/Da / Density % sol: 68.6 % / Description: NONE
Monochromator: SI (111) DOUBLE CRYSTAL / Protocol: MAD / Monochromatic (M) / Laue (L): M / Scattering type: x-ray
Radiation wavelength
ID
Wavelength (Å)
Relative weight
1
1.11587
1
2
1.73989
1
3
1.65312
1
Reflection
Resolution: 2.3→50 Å / Num. obs: 22939 / % possible obs: 100 % / Observed criterion σ(I): 0 / Redundancy: 7.9 % / Biso Wilson estimate: 53.4 Å2 / Rmerge(I) obs: 0.07 / Net I/σ(I): 47
Reflection shell
Resolution: 2.3→2.38 Å / Redundancy: 6.4 % / Rmerge(I) obs: 0.49 / Mean I/σ(I) obs: 4.6 / % possible all: 99.8
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Processing
Software
Name
Version
Classification
REFMAC
5.2.0019
refinement
HKL-2000
datareduction
HKL-2000
datascaling
ELVES
phasing
Refinement
Method to determine structure: MAD Starting model: NONE Resolution: 2.3→88.05 Å / Cor.coef. Fo:Fc: 0.921 / Cor.coef. Fo:Fc free: 0.889 / SU B: 16.5 / SU ML: 0.201 / TLS residual ADP flag: LIKELY RESIDUAL / Cross valid method: THROUGHOUT / ESU R: 0.257 / ESU R Free: 0.231 / Stereochemistry target values: MAXIMUM LIKELIHOOD Details: HYDROGENS HAVE BEEN ADDED IN THE RIDING POSITIONS. DISORDERED REGIONS WERE OMITTED FROM THE STRUCTURE
Rfactor
Num. reflection
% reflection
Selection details
Rfree
0.2898
1171
5.1 %
RANDOM
Rwork
0.23634
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-
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obs
0.23908
21731
99.96 %
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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: MASK