3N8V

Crystal Structure of Unoccupied Cyclooxygenase-1


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1Q4GPDB ENTRY 1Q4G

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.5273SODIUM CITRATE, LITHIUM CHLORIDE, SODIUM AZIDE, N-OCTYL GLUCOSIDE, pH 6.5, VAPOR DIFFUSION, SITTING DROP, temperature 273K
Crystal Properties
Matthews coefficientSolvent content
3.8468

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 181.907α = 90
b = 181.907β = 90
c = 102.579γ = 120
Symmetry
Space GroupP 65

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARMOSAIC 225 mm CCD2009-04-22MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONAPS BEAMLINE 21-ID-FAPS21-ID-F

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
13.0540.299.90.0992411369211
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
3.053.1397.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodStarting modelResolution (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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1Q4G3.0540.23692835349150199.60.2040.2030.235RANDOM68.31
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]
4.514.51-9.02
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.488
r_dihedral_angle_3_deg16.468
r_dihedral_angle_4_deg14.669
r_dihedral_angle_1_deg4.114
r_angle_refined_deg1.046
r_scangle_it0.533
r_scbond_it0.286
r_mcangle_it0.104
r_chiral_restr0.061
r_mcbond_it0.049
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.488
r_dihedral_angle_3_deg16.468
r_dihedral_angle_4_deg14.669
r_dihedral_angle_1_deg4.114
r_angle_refined_deg1.046
r_scangle_it0.533
r_scbond_it0.286
r_mcangle_it0.104
r_chiral_restr0.061
r_mcbond_it0.049
r_bond_refined_d0.006
r_gen_planes_refined0.003
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 Atoms8869
Nucleic Acid Atoms
Solvent Atoms224
Heterogen Atoms407

Software

Software
Software NamePurpose
REFMACrefinement