1AI4

PENICILLIN ACYLASE COMPLEXED WITH 3,4-DIHYDROXYPHENYLACETIC ACID


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1streak seeded7.2CRYSTALLISED FROM 10% PEG 8000, 50MM MOPS, PH 7.2, STREAK SEEDED. SOAKED IN 10MM 3,4-DIHYDROXYPHENYLACETIC ACID., streak seeded
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 PLATEMARRESEARCH1995-07-16M
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
12.3519.8596.50.05512.323369117.9
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)
12.352.4797.50.1644.52

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 WITH NATIVE STRUCTUREFREE_R2.3519.8533691241396.50.150.236BASED ON NATIVE STRUCTURE30.38
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_tor26.1
p_staggered_tor20.2
p_scangle_it9.218
p_scbond_it7.161
p_planar_tor5.2
p_mcangle_it4.435
p_mcbond_it3.365
p_multtor_nbd0.316
p_singtor_nbd0.177
p_xyhbond_nbd0.166
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor26.1
p_staggered_tor20.2
p_scangle_it9.218
p_scbond_it7.161
p_planar_tor5.2
p_mcangle_it4.435
p_mcbond_it3.365
p_multtor_nbd0.316
p_singtor_nbd0.177
p_xyhbond_nbd0.166
p_chiral_restr0.143
p_planar_d0.043
p_angle_d0.04
p_plane_restr0.0259
p_bond_d0.015
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 Atoms6071
Nucleic Acid Atoms
Solvent Atoms600
Heterogen Atoms13

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
Agrovatadata scaling
ROTAVATAdata scaling