5FIV
STRUCTURAL STUDIES OF HIV AND FIV PROTEASES COMPLEXED WITH AN EFFICIENT INHIBITOR OF FIV PR
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | 5 | SAMPLE: 3.4MG/ML V59I IN 25MM IMIDAZOL BUFFER AT PH 7.0 WITH 1MM EDTA AND 10MM DTT. WELL SOLUTION: 1.6M AMMONIUM SULFATE IN SODIUM ACETATE BUFFER AT PH 4.5 MIXING SAMPLE AND WELL SOLLUTION 1:1, pH 5.0 |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.2 | 44.4 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 50.75 | α = 90 |
b = 50.75 | β = 90 |
c = 73.3 | γ = 120 |
Symmetry | |
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Space Group | P 31 2 1 |
Diffraction
Diffraction Experiment | ||||||||||||||
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ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
1 | 1 | x-ray | 293 | AREA DETECTOR | SIEMENS HI-STAR | 1997-11-01 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | ROTATING ANODE | RIGAKU RU200 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Merge I (Observed) | Net I Over Average Sigma (I) | Redundancy | Number Reflections (All) | Number Reflections (Observed) | Observed Criterion Sigma (F) | Observed Criterion Sigma (I) | B (Isotropic) From Wilson Plot | ||||||||
1 | 1.84 | 20 | 95.3 | 0.054 | 6.3 | 9489 |
Highest Resolution Shell | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R Merge I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | |||||||||||
1 | 1.84 | 1.91 | 64.7 | 0.265 | 2.91 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Resolution (High) | Resolution (Low) | Number Reflections (All) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (All) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | ||||||
X-RAY DIFFRACTION | OTHER | THROUGHOUT | 1.9 | 10 | 7886 | 915 | 88.3 | 0.1644 | 0.1671 | 0.2396 | RANDOM |
Temperature Factor Modeling | ||||||
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Anisotropic B[1][1] | Anisotropic B[1][2] | Anisotropic B[1][3] | Anisotropic B[2][2] | Anisotropic B[2][3] | Anisotropic B[3][3] | |
Coordinate Error | ||
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Structure Solution Method | Refinement High Resolution | Refinement Low Resolution |
2 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
s_similar_adp_cmpnt | 0.083 |
s_non_zero_chiral_vol | 0.042 |
s_zero_chiral_vol | 0.031 |
s_from_restr_planes | 0.026 |
s_angle_d | 0.023 |
s_anti_bump_dis_restr | 0.011 |
s_bond_d | 0.006 |
s_similar_dist | |
s_rigid_bond_adp_cmpnt | |
s_approx_iso_adps |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 894 |
Nucleic Acid Atoms | |
Solvent Atoms | 78 |
Heterogen Atoms | 33 |
Software
Software | |
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Software Name | Purpose |
X-PLOR | model building |
SHELXL | refinement |
SHELXL-97 | refinement |
SAINT | data reduction |
SAINT | data scaling |
X-PLOR | phasing |