1YI9

Crystal Structure Analysis of the oxidized form of the M314I mutant of Peptidylglycine alpha-Hydroxylating Monooxygenase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP8.5293PEG 4000, magnesium chloride, Tris , pH 8.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
237.3

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 59.479α = 90
b = 66.458β = 90
c = 70.049γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 4mirrors2003-04-21MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONNSLS BEAMLINE X251.1NSLSX25

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
11.748.287.60.0410.0418.82.561959287042241.7
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
11.71.7948.80.3750.3751.81.43006

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 (All)R-Factor (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUTPDB ENTRY 1OPM1.748.26195925769137786.990.202390.202390.20070.23261RANDOM41.687
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]
0.760.21-0.96
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.821
r_dihedral_angle_4_deg21.699
r_dihedral_angle_3_deg16.302
r_dihedral_angle_1_deg8.539
r_scangle_it4.64
r_scbond_it3.54
r_mcangle_it2.352
r_angle_refined_deg2.182
r_mcbond_it2.023
r_angle_other_deg1.058
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg35.821
r_dihedral_angle_4_deg21.699
r_dihedral_angle_3_deg16.302
r_dihedral_angle_1_deg8.539
r_scangle_it4.64
r_scbond_it3.54
r_mcangle_it2.352
r_angle_refined_deg2.182
r_mcbond_it2.023
r_angle_other_deg1.058
r_mcbond_other0.432
r_symmetry_vdw_refined0.383
r_symmetry_vdw_other0.265
r_nbd_refined0.235
r_nbd_other0.214
r_xyhbond_nbd_refined0.201
r_symmetry_hbond_refined0.2
r_nbtor_refined0.195
r_xyhbond_nbd_other0.149
r_chiral_restr0.148
r_nbtor_other0.099
r_bond_refined_d0.025
r_gen_planes_refined0.01
r_bond_other_d0.005
r_gen_planes_other0.001
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms2313
Nucleic Acid Atoms
Solvent Atoms132
Heterogen Atoms16

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
AMoREphasing