Experiment: 3GMW

 3GMW

Crystal Structure of Beta-Lactamse Inhibitory Protein-I (BLIP-I) in Complex with TEM-1 Beta-Lactamase


X-RAY DIFFRACTION

Crystallization

Crystalization Experiments
IDMethodpHTemperatureDetails
1hanging drop vapor batch29410 mg/ml of each protein in 50 mM TrisCl, pH 8.0, 0.05 M NaCl mixed 1:1 with 0.2 M potassium phosphate, pH 4.7, 20% PEG 3350, hanging drop vapor batch, temperature 294K
Crystal Properties
Matthews coefficientSolvent content
2.4950.57

Crystal Data

Unit Cell
Length ( Å )Angle ( ˚ )
a = 45.418α = 103.24
b = 48.757β = 91.29
c = 106.137γ = 90.18
Symmetry
Space GroupP 1

Diffraction

Diffraction Experiment
ID #Crystal IDScattering TypeData Collection TemperatureDetectorDetector TypeDetailsCollection DateMonochromatorProtocol
11x-ray100IMAGE PLATEMAR scanner 345 mm plate2001-08-01MSINGLE WAVELENGTH
Radiation Source
ID #SourceTypeWavelength ListSynchrotron SiteBeamline
1SYNCHROTRONALS BEAMLINE 8.2.11.0000ALS8.2.1

Data Collection

Overall
ID #Resolution (High)Resolution (Low)Percent Possible (Observed)R Sym 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
12.1105.4194.70.04814.4385.449303
Highest Resolution Shell
ID #Resolution (High)Resolution (Low)Percent Possible (All)Percent Possible (Observed)R Merge I (Observed)R-Sym I (Observed)Mean I Over Sigma (Observed)RedundancyNumber Unique Reflections (All)
2.12.1886.50.1110.1114.9

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 DIFFRACTIONTHROUGHOUT2.12546665250895.010.19460.1920.234RANDOM26.319
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]
-0.82-0.060.261.7-0.07-0.91
RMS Deviations
KeyRefinement Restraint Deviation
r_dihedral_angle_2_deg37.54
r_dihedral_angle_3_deg16.132
r_dihedral_angle_4_deg14.506
r_dihedral_angle_1_deg6.44
r_scangle_it4.605
r_scbond_it3.061
r_angle_refined_deg1.97
r_mcangle_it1.881
r_mcbond_it1.118
r_nbtor_refined0.301
Non-Hydrogen Atoms Used in Refinement
Non-Hydrogen AtomsNumber
Protein Atoms6469
Nucleic Acid Atoms
Solvent Atoms372
Heterogen Atoms20

Software

Software
Software NamePurpose
DENZOdata reduction
SCALEPACKdata scaling
REFMACrefinement
PDB_EXTRACTdata extraction
MAR345dtbdata collection
PHASERphasing