1UPC

Carboxyethylarginine synthase from Streptomyces clavuligerus


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.51.6M (NH4)2SO4, 0.1M HEPES PH7.4. 10 MG/ML PROTEIN WITH 3-FOLD EXCESS OF TDP., pH 7.50
Crystal Properties
Matthews coefficientSolvent content
2.9658

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 123.073α = 90
b = 187.196β = 90
c = 198.615γ = 90
Symmetry
Space GroupP 21 21 2

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100CCDADSC CCD2003-09-15MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONSRS BEAMLINE PX14.2SRSPX14.2

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
12.4535.0599.80.0838.74.1168019
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)
12.452.5898.90.3472.23.8

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 DIFFRACTIONMOLECULAR REPLACEMENTTHROUGHOUT2.4538159529843499.80.1780.1760.216RANDOM
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]
-0.41.65-1.26
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it2.457
r_angle_refined_deg1.47
r_scbond_it1.448
r_mcangle_it0.991
r_angle_other_deg0.867
r_mcbond_it0.545
r_symmetry_vdw_other0.285
r_nbd_other0.237
r_nbd_refined0.209
r_symmetry_vdw_refined0.191
RMS Deviations
KeyRefinement Restraint Deviation
r_scangle_it2.457
r_angle_refined_deg1.47
r_scbond_it1.448
r_mcangle_it0.991
r_angle_other_deg0.867
r_mcbond_it0.545
r_symmetry_vdw_other0.285
r_nbd_other0.237
r_nbd_refined0.209
r_symmetry_vdw_refined0.191
r_xyhbond_nbd_refined0.139
r_symmetry_hbond_refined0.125
r_chiral_restr0.087
r_nbtor_other0.085
r_metal_ion_refined0.018
r_bond_refined_d0.014
r_gen_planes_refined0.006
r_gen_planes_other0.005
r_bond_other_d0.002
r_dihedral_angle_1_deg
r_dihedral_angle_2_deg
r_dihedral_angle_3_deg
r_dihedral_angle_4_deg
r_nbtor_refined
r_xyhbond_nbd_other
r_metal_ion_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 Atoms25009
Nucleic Acid Atoms
Solvent Atoms852
Heterogen Atoms222

Software

Software
Software NamePurpose
REFMACrefinement
MOSFLMdata reduction
SCALAdata scaling