1AYF

BOVINE ADRENODOXIN (OXIDIZED)


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.4PROTEIN WAS CRYSTALLIZED FROM 30% PEG 4000, 10% GLYCEROL, 100 MM TRIS, PH 7.4, 100MM MGCL2, 20 MG/ML PROTEIN
Crystal Properties
Matthews coefficientSolvent content
2.2444

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 44.18α = 90
b = 78.34β = 90
c = 60.6γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray123IMAGE PLATEMARRESEARCHTOROIDAL MIRROR1997-03-13M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X11EMBL/DESY, HAMBURGX11

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
11.751199.90.04430.95652177519.2
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.751.8199.10.2047.744.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (All)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.85111843118431191199.90.1930.1950.253RANDOM23.6
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.4
p_staggered_tor19.4
p_planar_tor4.2
p_scangle_it4.112
p_scbond_it2.943
p_mcangle_it2.814
p_mcbond_it2.08
p_multtor_nbd0.262
p_xyhbond_nbd0.189
p_singtor_nbd0.185
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor29.4
p_staggered_tor19.4
p_planar_tor4.2
p_scangle_it4.112
p_scbond_it2.943
p_mcangle_it2.814
p_mcbond_it2.08
p_multtor_nbd0.262
p_xyhbond_nbd0.189
p_singtor_nbd0.185
p_chiral_restr0.128
p_plane_restr0.0243
p_angle_d0.015
p_bond_d0.012
p_angle_deg
p_planar_d
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1592
Nucleic Acid Atoms
Solvent Atoms167
Heterogen Atoms14

Software

Software
Software NamePurpose
DMmodel building
HEAVYmodel building
MLPHAREphasing
CCP4refinement
DENZOdata reduction
SCALEPACKdata scaling
DMphasing
HEAVYphasing