1NG2

Structure of autoinhibited p47phox


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP5291PEG 3000, sodium citrate, pH 5.0, VAPOR DIFFUSION, HANGING DROP, temperature 291K
Crystal Properties
Matthews coefficientSolvent content
2.5451.58

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 99.986α = 90
b = 99.986β = 90
c = 44.875γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4mirrors2002-06-09MMAD
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.20.978, 0.9798, 0.9793, 0.95SRSPX14.2

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
11.72099.70.06719.54.92552625449
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)
11.7011.7899.80.4393.14.93117

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMADTHROUGHOUT1.7152552625449129199.70.2080.2080.2060.233RANDOM22.157
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]
0.710.71-1.42
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg17.064
r_scangle_it4.075
r_dihedral_angle_1_deg3.747
r_scbond_it2.469
r_mcangle_it1.758
r_angle_refined_deg1.538
r_mcbond_it0.973
r_symmetry_vdw_refined0.237
r_nbd_refined0.229
r_symmetry_hbond_refined0.18
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_3_deg17.064
r_scangle_it4.075
r_dihedral_angle_1_deg3.747
r_scbond_it2.469
r_mcangle_it1.758
r_angle_refined_deg1.538
r_mcbond_it0.973
r_symmetry_vdw_refined0.237
r_nbd_refined0.229
r_symmetry_hbond_refined0.18
r_xyhbond_nbd_refined0.15
r_chiral_restr0.115
r_bond_refined_d0.012
r_gen_planes_refined0.007
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_symmetry_vdw_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms1414
Nucleic Acid Atoms
Solvent Atoms150
Heterogen Atoms

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
SOLVEphasing
REFMACrefinement