1QHB

VANADIUM BROMOPEROXIDASE FROM RED ALGA CORALLINA OFFICINALIS


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
152M DIHYDROGEN PHOSPHATE, 0.1 M TRIS-HCL BUFFER, FINAL PH 5.
Crystal Properties
Matthews coefficientSolvent content
2.3647.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 201.915α = 90
b = 201.915β = 90
c = 178.109γ = 90
Symmetry
Space GroupP 42 2 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray293IMAGE PLATEMARRESEARCH1997-06-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X31EMBL/DESY, HAMBURGX31

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (Observed)Net I Over Average Sigma (I)RedundancyNumber Reflections (All)Number Reflections (Observed)Observed Criterion Sigma (F)Observed Criterion Sigma (I)B (Isotropic) From Wilson Plot
12.32096.80.1576.6449150528.8
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
12.32.3495.20.5132.34

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMIRASTHROUGHOUT2.320153678314894.80.1720.227RANDOM18.9
Temperature Factor Modeling
Anisotropic B[1][1]Anisotropic B[1][2]Anisotropic B[1][3]Anisotropic B[2][2]Anisotropic B[2][3]Anisotropic B[3][3]
0.1940.194-0.38
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.1
p_staggered_tor14
p_scangle_it6.878
p_scbond_it5.602
p_planar_tor3.4
p_mcangle_it2.863
p_mcbond_it2.165
p_multtor_nbd0.25
p_singtor_nbd0.175
p_xyhbond_nbd0.161
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.1
p_staggered_tor14
p_scangle_it6.878
p_scbond_it5.602
p_planar_tor3.4
p_mcangle_it2.863
p_mcbond_it2.165
p_multtor_nbd0.25
p_singtor_nbd0.175
p_xyhbond_nbd0.161
p_chiral_restr0.116
p_planar_d0.035
p_angle_d0.031
p_plane_restr0.02
p_bond_d0.012
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms27402
Nucleic Acid Atoms
Solvent Atoms2186
Heterogen Atoms36

Software

Software
Software NamePurpose
SHELXmodel building
MLPHAREphasing
DMmodel building
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling
SHELXphasing
DMphasing