1J2T

Creatininase Mn


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1VAPOR DIFFUSION, HANGING DROP7.52931.5M Li sulfate, 0.1M Na HEPES, pH 7.5, VAPOR DIFFUSION, HANGING DROP, temperature 293K
Crystal Properties
Matthews coefficientSolvent content
3.7467.11

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 101.989α = 90
b = 150.742β = 90
c = 167.066γ = 90
Symmetry
Space GroupP 21 21 21

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC QUANTUM 42002-06-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONPHOTON FACTORY BEAMLINE BL-6B0.978Photon FactoryBL-6B

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
11.84099.90.0637.45.523738022.1
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)
1.81.999.50.3314.5

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (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 DIFFRACTIONSIRASTHROUGHOUT1.8402253431190899.90.175920.1750.1932RANDOM20.765
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]
0.671-1.67
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg18.121
r_dihedral_angle_1_deg3.956
r_scangle_it2.815
r_scbond_it1.68
r_angle_refined_deg1.232
r_mcangle_it1.122
r_angle_other_deg0.727
r_mcbond_it0.591
r_xyhbond_nbd_other0.354
r_symmetry_vdw_other0.291
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg18.121
r_dihedral_angle_1_deg3.956
r_scangle_it2.815
r_scbond_it1.68
r_angle_refined_deg1.232
r_mcangle_it1.122
r_angle_other_deg0.727
r_mcbond_it0.591
r_xyhbond_nbd_other0.354
r_symmetry_vdw_other0.291
r_symmetry_vdw_refined0.254
r_symmetry_hbond_refined0.242
r_nbd_refined0.224
r_nbd_other0.199
r_xyhbond_nbd_refined0.155
r_chiral_restr0.07
r_bond_refined_d0.009
r_gen_planes_refined0.005
r_gen_planes_other0.002
r_bond_other_d0.001
r_nbtor_other
r_symmetry_hbond_other
r_rigid_bond_restr
r_sphericity_free
r_sphericity_bonded
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms11928
Nucleic Acid Atoms
Solvent Atoms1396
Heterogen Atoms62

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
CCP4data scaling
MLPHAREphasing