8QHL
Human Angiotensin-1 converting enzyme N-domain in complex with the lactotripeptide VPP
X-RAY DIFFRACTION
Starting Model(s)
Initial Refinement Model(s) | |||
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Type | Source | Accession Code | Details |
experimental model | PDB | 6F9V |
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | VAPOR DIFFUSION, HANGING DROP | 8.5 | 289.15 | 30% PEG 550 MME/PEG 20000, 0.1 M Tris/Bicine pH 8.5, and 60 mM divalent cations (molecular dimensions screen, Morpheus A9) |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.84 | 56.7 |
Crystal Data
Unit Cell | |
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Length ( ? ) | Angle ( ? ) |
a = 73.337 | ¦Á = 88.75 |
b = 78.222 | ¦Â = 64.703 |
c = 83.011 | ¦Ã = 75.248 |
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 | PIXEL | DECTRIS PILATUS 6M-F | 2016-12-17 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | DIAMOND BEAMLINE I04 | 0.9282 | Diamond | I04 |
Data Collection
Overall | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (Observed) | Rpim I (All) | CC (Half) | 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 | 1.9 | 75.27 | 97.9 | 0.06 | 0.997 | 7.2 | 6.9 | 123919 |
Highest Resolution Shell | |||||||||||||||||||
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ID # | Resolution (High) | Resolution (Low) | Percent Possible (All) | Percent Possible (Observed) | Rpim I (All) | CC (Half) | Mean I Over Sigma (Observed) | Redundancy | Number Unique Reflections (All) | ||||||||||
1 | 1.9 | 1.93 | 0.937 | 0.357 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Resolution (High) | Resolution (Low) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Factor (All) | R-Work | R-Free | R-Free Selection Details | Mean Isotropic B | |||||||
X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | THROUGHOUT | 1.9 | 75.268 | 123910 | 6246 | 97.891 | 0.191 | 0.1883 | 0.233 | RANDOM | 41.21 |
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] | |
-0.526 | 0.365 | 0.145 | -0.333 | 0.702 | 0.606 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_6_deg | 16.311 |
r_dihedral_angle_3_deg | 16.249 |
r_dihedral_angle_2_deg | 10.413 |
r_lrange_it | 7.409 |
r_dihedral_angle_1_deg | 6.974 |
r_scangle_it | 5.991 |
r_scbond_it | 4.281 |
r_mcangle_it | 3.564 |
r_mcbond_it | 2.666 |
r_angle_refined_deg | 2.058 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 9914 |
Nucleic Acid Atoms | |
Solvent Atoms | 445 |
Heterogen Atoms | 326 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
DIALS | data reduction |
Aimless | data scaling |
PHASER | phasing |