X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 3FWEcAMP Binding Domain of CAP

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION7.5298Protein was crystallized after it was concentrated to ~25 mg/ml and seeded with apo D138L mutant CAP., pH 7.5, VAPOR DIFFUSION, temperature 298K
Crystal Properties
Matthews coefficientSolvent content
3.5865.68

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 125.291α = 90
b = 125.291β = 90
c = 224.677γ = 120
Symmetry
Space GroupP 31 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315SI 1112007-12-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 24-ID-C.98APS24-ID-C

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Merge I (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
13.648.0698.930.4560.52523.056236432294822
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
13.63.732.6215.7

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONAVERAGINGTHROUGHOUTcAMP Binding Domain of CAP3.5948.0622948121798.930.296080.294920.31823RANDOM29.723
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]
3.561.783.56-5.35
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.346
r_dihedral_angle_3_deg15.369
r_dihedral_angle_4_deg13.491
r_dihedral_angle_1_deg4.139
r_angle_refined_deg0.893
r_scangle_it0.301
r_mcangle_it0.19
r_scbond_it0.164
r_mcbond_it0.103
r_chiral_restr0.065
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg28.346
r_dihedral_angle_3_deg15.369
r_dihedral_angle_4_deg13.491
r_dihedral_angle_1_deg4.139
r_angle_refined_deg0.893
r_scangle_it0.301
r_mcangle_it0.19
r_scbond_it0.164
r_mcbond_it0.103
r_chiral_restr0.065
r_bond_refined_d0.004
r_gen_planes_refined0.002
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_refined
r_nbd_other
r_nbtor_refined
r_nbtor_other
r_xyhbond_nbd_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_refined
r_symmetry_vdw_other
r_symmetry_hbond_refined
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9456
Nucleic Acid Atoms
Solvent Atoms
Heterogen Atoms

Software

Software
Software NamePurpose
HKL-2000data collection
DMmodel building
REFMACrefinement
HKL-2000data reduction
HKL-2000data scaling
DMphasing