1AJQ

PENICILLIN ACYLASE COMPLEXED WITH THIOPHENEACETIC ACID


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
17.2CRYSTALLIZED FROM 10% PEG 8000, 50MM MOPS, PH 7.2, STREAK SEEDED. SOAKED IN 5MM THIOPHENEACETIC ACID
Crystal Properties
Matthews coefficientSolvent content
3.0659.5

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 52.12α = 100.2
b = 65.08β = 111.44
c = 76.3γ = 105.81
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray300IMAGE PLATEMARRESEARCH1995-06-06M
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONEMBL/DESY, HAMBURG BEAMLINE X31EMBL/DESY, HAMBURGX31

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
12.0319.85970.07236.424899816.2
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)
12.052.0979.70.462.61.9

Refinement

Statistics
Diffraction IDStructure Solution MethodCross Validation methodResolution (High)Resolution (Low)Number Reflections (Observed)Number Reflections (R-Free)Percent Reflections (Observed)R-WorkR-FreeR-Free Selection DetailsMean Isotropic B
X-RAY DIFFRACTIONISOMORPHOUS TO NATIVEFREE R2.0519.85527113689970.16450.2325BASED ON NATIVE28.51
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]
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor27.1
p_staggered_tor19.2
p_scangle_it8.123
p_scbond_it6.018
p_planar_tor4.9
p_mcangle_it3.871
p_mcbond_it2.942
p_multtor_nbd0.326
p_singtor_nbd0.18
p_chiral_restr0.146
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor27.1
p_staggered_tor19.2
p_scangle_it8.123
p_scbond_it6.018
p_planar_tor4.9
p_mcangle_it3.871
p_mcbond_it2.942
p_multtor_nbd0.326
p_singtor_nbd0.18
p_chiral_restr0.146
p_xyhbond_nbd0.146
p_planar_d0.041
p_angle_d0.036
p_plane_restr0.0253
p_bond_d0.014
p_angle_deg
p_hb_or_metal_coord
p_xhyhbond_nbd
p_orthonormal_tor
p_special_tor
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6070
Nucleic Acid Atoms
Solvent Atoms660
Heterogen Atoms10

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling