1B7V

Structure of the C-553 cytochrome from Bacillus pasteruii to 1.7 A resolution


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP82938MG/ML OF CYTOCHROME, 20MM TRIS.HCL, PH 8.0 AT 20 DEGREES C, HANGING DROPS IN HAMPTON RESEARCH 24-WELL LINBRO PLATES, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
2.141

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 37.09α = 90
b = 39.16β = 90
c = 43.99γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMARRESEARCHMIRRORS1996-12-15MMAD
21
31
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7AEMBL/DESY, HAMBURGBW7A
2SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7AEMBL/DESY, HAMBURGBW7A
3SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE BW7AEMBL/DESY, HAMBURGBW7A

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
11.72099.50.048.63.5740410.3
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)
11.71.7697.10.1015.43.5

Refinement

Statistics
Diffraction IDStructure Solution 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 DIFFRACTIONMAD1.7207404740434399.50.1740.1740.206RANDOM10.3
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_tor15.2
p_special_tor15
p_staggered_tor12.3
p_scangle_it5.24
p_planar_tor4.4
p_scbond_it3.811
p_mcangle_it2.054
p_mcbond_it1.593
p_multtor_nbd0.377
p_singtor_nbd0.178
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor15.2
p_special_tor15
p_staggered_tor12.3
p_scangle_it5.24
p_planar_tor4.4
p_scbond_it3.811
p_mcangle_it2.054
p_mcbond_it1.593
p_multtor_nbd0.377
p_singtor_nbd0.178
p_chiral_restr0.071
p_angle_d0.027
p_planar_d0.027
p_plane_restr0.0248
p_bond_d0.01
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_xyhbond_nbd
p_orthonormal_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms496
Nucleic Acid Atoms
Solvent Atoms128
Heterogen Atoms43

Software

Software
Software NamePurpose
MLPHAREphasing
REFMACrefinement
DENZOdata reduction
CCP4data scaling
ROTAVATAdata scaling