2CMY
Crystal complex between bovine trypsin and Veronica hederifolia trypsin inhibitor
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | 8 | CRYSTALS OF TRYPSIN WERE GROWN IN 2.5M AMMONIUM SULPHATE, 6MM CALCIUM CHLORIDE, 0.1M TRIS PH 8.15, 60MM BENZAMIDINE. THEY WERE BACKSOAKED IN 0.1M NA PHOSPHATE PH 5.8, 2.5M AMMONIUM SULPHATE TO REMOVE BENZAMIDINE. CRYSTALS WERE MOVED TO 2.5M AMMONIUM SULPHATE, 1MM CALCIUM CHLORDIE, 0.1M TRIS PH 8 AND PEPTIDE INHIBITOR ADDED AT 10MM AND INCUBATED FOR 16 HOURS. |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.58 | 51.96 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 60.657 | α = 90 |
b = 63.928 | β = 90 |
c = 71.698 | γ = 90 |
Symmetry | |
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Space Group | P 21 21 21 |
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 | CCD | ADSC QUANTUM 4 | MIRROR | 2003-10-05 | M | SINGLE WAVELENGTH |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
1 | SYNCHROTRON | SRS BEAMLINE PX14.1 | SRS | PX14.1 |
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 | 2.25 | 47.73 | 97.5 | 0.12 | 11.9 | 4.2 | 13342 | 1.4 |
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 | 2.25 | 2.33 | 84.9 | 0.59 | 1.4 | 3.6 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Cross Validation method | Starting model | Resolution (High) | Resolution (Low) | 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 | MOLECULAR REPLACEMENT | THROUGHOUT | PDB ENTRY 1SFI | 2.25 | 47.73 | 12681 | 661 | 96.9 | 0.196 | 0.194 | 0.253 | RANDOM | 73.66 |
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] | |
3.66 | -2.78 | -0.88 |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
r_dihedral_angle_2_deg | 41.14 |
r_dihedral_angle_4_deg | 21.147 |
r_dihedral_angle_3_deg | 15.568 |
r_dihedral_angle_1_deg | 7.853 |
r_scangle_it | 3.316 |
r_scbond_it | 2.481 |
r_angle_refined_deg | 1.887 |
r_mcangle_it | 1.555 |
r_mcbond_it | 0.93 |
r_nbtor_refined | 0.301 |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 1798 |
Nucleic Acid Atoms | |
Solvent Atoms | 110 |
Heterogen Atoms | 17 |
Software
Software | |
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Software Name | Purpose |
REFMAC | refinement |
HKL-2000 | data reduction |
SCALEPACK | data scaling |
AMoRE | phasing |