3FRZ
Crystal Structure of HCV NS5B RNA polymerase in complex with PF868554
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 5.5 | 298 | Stock crystals generated from 2uL Protein:AG9322(1:5)+ 2uL precipitant equilibrated against reservoir 18.0% PEG 3K, 0.1M Citrate pH 5.5, 14% Glycerol, VAPOR DIFFUSION, HANGING DROP, temperature 298K |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 83.2 | α = 90 |
b = 83.2 | β = 90 |
c = 180.263 | γ = 90 |
Symmetry | |
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Space Group | P 41 21 2 |
Diffraction
Diffraction Experiment | ||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ID # | Crystal ID | Scattering Type | Data Collection Temperature | Detector | Detector Type | Details | Collection Date | Monochromator | Protocol | |||||
1 | 1 | x-ray | 101 | IMAGE PLATE | MAR scanner 345 mm plate | OSMIC CONFOCAL OPTICS | 2004-08-06 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | ROTATING ANODE | RIGAKU FR-D | 1.5418 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | R Sym 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 | 1.86 | 10 | 97.4 | 0.033 | 11.98 | 52311 | 52311 |
Highest Resolution Shell | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | R-Sym I (Observed) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | |||||||||||
1.86 | 1.93 | 95.3 | 0.205 | 13.4 | 11.9 | 5021 |
Refinement
Statistics | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
Diffraction ID | Structure Solution Method | Cross Validation method | Resolution (High) | Resolution (Low) | Number Reflections (All) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | ||||||
X-RAY DIFFRACTION | FOURIER SYNTHESIS | THROUGHOUT | 1.86 | 10 | 52311 | 49603 | 2662 | 97.47 | 0.17726 | 0.17487 | 0.2214 | RANDOM | 26.046 |
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] | |
-0.11 | -0.11 | 0.21 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_1_deg | 5.516 |
r_scangle_it | 4.035 |
r_scbond_it | 2.617 |
r_mcangle_it | 1.661 |
r_angle_refined_deg | 1.482 |
r_mcbond_it | 0.913 |
r_angle_other_deg | 0.857 |
r_nbd_other | 0.25 |
r_symmetry_vdw_other | 0.235 |
r_nbd_refined | 0.212 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 4325 |
Nucleic Acid Atoms | |
Solvent Atoms | 660 |
Heterogen Atoms | 69 |
Software
Software | |
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Software Name | Purpose |
MAR345dtb | data collection |
ARP/wARP | model building |
REFMAC | refinement |
DENZO | data reduction |
SCALEPACK | data scaling |