2WA3

FACTOR INHIBITING HIF-1 ALPHA WITH 2-(3-hydroxyphenyl)-2-oxoacetic acid


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.51.5 M AMMONIUM SULFATE, 100MM HEPES PH 7.5, 3% PEG400, 1MM FESO4, 28MG/ML PROTEIN, 10MM SUBSTRATE
Crystal Properties
Matthews coefficientSolvent content
3.5765.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 86.938α = 90
b = 86.938β = 90
c = 148.42γ = 90
Symmetry
Space GroupP 41 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDMARRESEARCHRH COATED MIRROR2004-11-30MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX10.1SRSPX10.1

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
12.537.11000.1912.59.12042672
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)
12.52.641000.751.68.8

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 1H2N2.574.9519325104399.930.205460.203270.2465RANDOM43.121
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]
1.11.1-2.21
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.609
r_dihedral_angle_4_deg21.983
r_dihedral_angle_3_deg18.478
r_dihedral_angle_1_deg7.987
r_scangle_it3.461
r_scbond_it2.355
r_angle_refined_deg1.872
r_mcangle_it1.456
r_angle_other_deg1.376
r_mcbond_it1.182
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg38.609
r_dihedral_angle_4_deg21.983
r_dihedral_angle_3_deg18.478
r_dihedral_angle_1_deg7.987
r_scangle_it3.461
r_scbond_it2.355
r_angle_refined_deg1.872
r_mcangle_it1.456
r_angle_other_deg1.376
r_mcbond_it1.182
r_symmetry_vdw_refined0.33
r_symmetry_vdw_other0.263
r_nbd_refined0.233
r_nbd_other0.208
r_nbtor_refined0.196
r_mcbond_other0.187
r_xyhbond_nbd_refined0.167
r_chiral_restr0.152
r_symmetry_hbond_refined0.133
r_nbtor_other0.096
r_metal_ion_refined0.074
r_bond_refined_d0.021
r_xyhbond_nbd_other0.016
r_gen_planes_refined0.007
r_bond_other_d0.002
r_gen_planes_other0.001
r_metal_ion_other
r_symmetry_hbond_other
r_symmetry_metal_ion_refined
r_symmetry_metal_ion_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 Atoms2765
Nucleic Acid Atoms
Solvent Atoms84
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling