1OL2

Cyclin A binding groove inhibitor H-Arg-Arg-Leu-Asn-(p-F-Phe)-NH2


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.822% PEG 3350, 0.1M NA3-CIT, PH 7.80
Crystal Properties
Matthews coefficientSolvent content
2.754

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 73.54α = 90
b = 112.98β = 90
c = 153.089γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCDMIRRORS2002-10-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.1SRSPX14.1

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
12.61799.50.115.814.239765
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)
12.62.7699.40.621

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1FIN2.61238153122099.60.1940.1910.29RANDOM41.3
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]
-0.070.040.18
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it12.109
r_scbond_it8.452
r_dihedral_angle_1_deg7.952
r_mcangle_it5.773
r_mcbond_it3.817
r_angle_other_deg1.908
r_angle_refined_deg1.759
r_symmetry_hbond_refined0.417
r_nbd_other0.266
r_symmetry_vdw_other0.252
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it12.109
r_scbond_it8.452
r_dihedral_angle_1_deg7.952
r_mcangle_it5.773
r_mcbond_it3.817
r_angle_other_deg1.908
r_angle_refined_deg1.759
r_symmetry_hbond_refined0.417
r_nbd_other0.266
r_symmetry_vdw_other0.252
r_nbd_refined0.235
r_xyhbond_nbd_refined0.224
r_symmetry_vdw_refined0.224
r_chiral_restr0.11
r_nbtor_other0.094
r_bond_refined_d0.013
r_gen_planes_other0.012
r_gen_planes_refined0.011
r_bond_other_d0.003
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_other
r_mcbond_other
r_mcangle_other
r_scbond_other
r_scangle_other
r_long_range_B_refined
r_long_range_B_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms9025
Nucleic Acid Atoms
Solvent Atoms361
Heterogen Atoms

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling