1AJN

PENICILLIN ACYLASE COMPLEXED WITH P-NITROPHENYLACETIC ACID


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1streak seeded7CRYSTALLISED FROM 10% PEG 8000, 50MM MOPS, PH 7.2, STREAK SEEDED SOAKED IN 10MM P-NITROPHENYLACETIC ACID, pH 7.0, 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
12.3626.1297.50.00758.92.13434818.25
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)
12.352.4793.40.1953.82

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 R2.3626.1234348240497.50.15250.2184BASED ON NATIVE31.56
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_tor26.9
p_staggered_tor19.1
p_scangle_it9.343
p_scbond_it7.358
p_planar_tor5
p_mcangle_it4.317
p_mcbond_it3.253
p_multtor_nbd0.323
p_singtor_nbd0.184
p_xyhbond_nbd0.148
RMS Deviations
KeyRefinement Restraint Deviation
p_transverse_tor26.9
p_staggered_tor19.1
p_scangle_it9.343
p_scbond_it7.358
p_planar_tor5
p_mcangle_it4.317
p_mcbond_it3.253
p_multtor_nbd0.323
p_singtor_nbd0.184
p_xyhbond_nbd0.148
p_chiral_restr0.144
p_planar_d0.044
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 Atoms669
Heterogen Atoms14

Software

Software
Software NamePurpose
REFMACrefinement
DENZOdata reduction
CCP4data scaling
ROTAVATAdata scaling