4D5M

Gonadotropin-releasing hormone agonist


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.2300 MM POTASSIUM PHOSPHATE BUFFER, PH 6.2 MIXED WITH 80 MG/ML TRIPTORELIN IN WATER.
Crystal Properties
Matthews coefficientSolvent content
1.4214

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 84.9α = 90
b = 27.47β = 98.83
c = 13.15γ = 90
Symmetry
Space GroupC 1 2 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 315rKB MIRRORS2011-07-06MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSOLEIL BEAMLINE PROXIMA 1SOLEILPROXIMA 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
10.8541.9598.60.0725.626.624802-3
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)
10.850.87880.25.46.3

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 DIFFRACTIONDIRECT METHODSTHROUGHOUTNONE0.8541.9524802130698.630.080380.080010.08739RANDOM1.746
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]
-0.020.08
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.492
r_dihedral_angle_4_deg15.6
r_dihedral_angle_3_deg10.81
r_dihedral_angle_1_deg7.556
r_rigid_bond_restr5.515
r_sphericity_free5.404
r_sphericity_bonded2.528
r_angle_refined_deg1.647
r_long_range_B_refined1.227
r_long_range_B_other1.092
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg41.492
r_dihedral_angle_4_deg15.6
r_dihedral_angle_3_deg10.81
r_dihedral_angle_1_deg7.556
r_rigid_bond_restr5.515
r_sphericity_free5.404
r_sphericity_bonded2.528
r_angle_refined_deg1.647
r_long_range_B_refined1.227
r_long_range_B_other1.092
r_angle_other_deg0.875
r_scangle_other0.697
r_scbond_it0.509
r_scbond_other0.508
r_mcangle_it0.5
r_mcangle_other0.499
r_mcbond_it0.41
r_mcbond_other0.404
r_chiral_restr0.088
r_gen_planes_refined0.018
r_bond_refined_d0.015
r_bond_other_d0.009
r_gen_planes_other0.001
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_scangle_it
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms380
Nucleic Acid Atoms
Solvent Atoms45
Heterogen Atoms15

Software

Software
Software NamePurpose
REFMACrefinement
XDSdata reduction
XSCALEdata scaling
SHELXDphasing