2VLX

Crystal structure of peroxymyoglobin generated by cryoradiolytic reduction of myoglobin compound III


X-RAY DIFFRACTION

Starting Model(s)

Initial Refinement Model(s)
TypeSourceAccession CodeDetails
experimental modelPDB 1GJNPDB ENTRY 1GJN

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
16.8BATCH METHOD: 6-12 MG/ML MYOGLOBIN, 80-85% OF THE CRYSTALLIZATION STOCK-SOLUTION (3.9 M AMMONIUM SULPHATE, 0.1 M MOPS, 5-10% OF GLYCEROL PH 6.8)
Crystal Properties
Matthews coefficientSolvent content
1.4715.6

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 63.617α = 90
b = 28.663β = 105.85
c = 35.271γ = 90
Symmetry
Space GroupP 1 21 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray110IMAGE PLATEMARRESEARCH2003-02-03MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONESRF BEAMLINE BM1AESRFBM1A

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
11.33398.20.0515.2429779
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)
11.31.3797.30.422.83.7

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 1GJN1.326.628253149797.70.1480.1470.175RANDOM17.25
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]
-0.30.20.180.24
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.824
r_dihedral_angle_4_deg17.407
r_dihedral_angle_3_deg10.945
r_dihedral_angle_1_deg4.066
r_scangle_it2.373
r_mcangle_it2.073
r_scbond_it1.637
r_mcbond_it1.406
r_angle_refined_deg1.033
r_nbtor_refined0.32
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg34.824
r_dihedral_angle_4_deg17.407
r_dihedral_angle_3_deg10.945
r_dihedral_angle_1_deg4.066
r_scangle_it2.373
r_mcangle_it2.073
r_scbond_it1.637
r_mcbond_it1.406
r_angle_refined_deg1.033
r_nbtor_refined0.32
r_nbd_refined0.203
r_symmetry_hbond_refined0.199
r_xyhbond_nbd_refined0.17
r_symmetry_vdw_refined0.167
r_chiral_restr0.081
r_bond_refined_d0.055
r_gen_planes_refined0.004
r_bond_other_d
r_angle_other_deg
r_gen_planes_other
r_nbd_other
r_nbtor_other
r_xyhbond_nbd_other
r_metal_ion_refined
r_metal_ion_other
r_symmetry_vdw_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 Atoms1199
Nucleic Acid Atoms
Solvent Atoms177
Heterogen Atoms73

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling
CNSphasing