1AI5

PENICILLIN ACYLASE COMPLEXED WITH M-NITROPHENYLACETIC ACID


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1streak seeded7.2CRYSTALLIZED FROM 10% PEG 8000, 50MM MOPS, PH 7.2, STREAK SEEDED. SOAKED IN 5MM M-NITROPHENYLACETIC 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 PLATEMARRESEARCH1995-08-06M
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
12.3626.1297.40.0918.22.13428719.02
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)
12.352.4893.40.3312.32

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 DIFFRACTIONSTRUCTURE ISOMORPHOUS TO NATIVEFREE_R2.3626.1234287239497.40.14930.2215BASED ON NATIVE30.47
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_tor26.8
p_staggered_tor19.2
p_scangle_it9.464
p_scbond_it7.402
p_planar_tor5.2
p_mcangle_it4.4
p_mcbond_it3.369
p_multtor_nbd0.324
p_singtor_nbd0.184
p_xyhbond_nbd0.155
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor26.8
p_staggered_tor19.2
p_scangle_it9.464
p_scbond_it7.402
p_planar_tor5.2
p_mcangle_it4.4
p_mcbond_it3.369
p_multtor_nbd0.324
p_singtor_nbd0.184
p_xyhbond_nbd0.155
p_chiral_restr0.152
p_planar_d0.046
p_angle_d0.041
p_plane_restr0.0266
p_bond_d0.016
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 Atoms663
Heterogen Atoms14

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
SCALEPACKdata scaling