1FW9
CHORISMATE LYASE WITH BOUND PRODUCT
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 7 | 297 | 100 mM Hepes buffer, 22% (v/v) PEG 4K, 5% (v/v) isopropanol , pH 7.0, VAPOR DIFFUSION, HANGING DROP, temperature 24K |
Crystal Properties | |
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Matthews coefficient | Solvent content |
1.91 | 35.47 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 31.693 | α = 67.37 |
b = 33.859 | β = 87.37 |
c = 39.891 | γ = 65.26 |
Symmetry | |
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Space Group | P 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 | 100 | IMAGE PLATE | MARRESEARCH | 2000-03-04 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
---|---|---|---|---|---|
ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | APS BEAMLINE 17-ID | APS | 17-ID |
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 | 1.4 | 8 | 95 | 0.07 | 21 | 4.6 | 67243 | 63699 | 1 | 1 | 10.5 |
Highest Resolution Shell | |||||||||||||||||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
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) | |||||||||||
1.4 | 1.5 | 95 | 0.07 | 4.3 |
Refinement
Statistics | |||||||||||||||||||
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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 (All) | R-Factor (Observed) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | |||||
X-RAY DIFFRACTION | THROUGHOUT | 1.4 | 7.99 | 25896 | 25896 | 904 | 95.9 | 0.2 | 0.164 | 0.164 | 0.182 | EVERY NTH | 13.7 |
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] | |
0.87 | -1.35 | 0.09 | 0.38 | 1.03 | -1.25 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
c_dihedral_angle_d | 26.5 |
c_scangle_it | 2.68 |
c_scbond_it | 2.09 |
c_angle_deg | 2 |
c_mcangle_it | 1.54 |
c_improper_angle_d | 1.42 |
c_mcbond_it | 1.07 |
c_bond_d | 0.022 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 1315 |
Nucleic Acid Atoms | |
Solvent Atoms | 238 |
Heterogen Atoms | 10 |
Software
Software | |
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Software Name | Purpose |
PHASES | phasing |
CNS | refinement |
X-GEN | data reduction |
X-GEN | data scaling |