1AMK
LEISHMANIA MEXICANA TRIOSE PHOSPHATE ISOMERASE
X-RAY DIFFRACTION
Crystallization
Crystalization Experiments | ||||
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ID | Method | pH | Temperature | Details |
1 | 5.85 | 100 MM ACETIC ACID/NAOH 4.5 20% PEG 6000 1 MM DTT, EDTA, 1 MM AZIDE, 5% ETHYLENE GLYCOL, 10 MM 2-PHOSPHOGLYCOLIC ACID. CRYSTAL WAS MOVED INTO 100 MM CITRATE PH 5.85 20 % PEG 6000, 1 MM DTT, 1 MM EDTA, 1 MM AZIDE BEFORE DATA COLLECTION. |
Crystal Properties | |
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Matthews coefficient | Solvent content |
2.5 | 51 |
Crystal Data
Unit Cell | |
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Length ( Å ) | Angle ( ˚ ) |
a = 99.09 | α = 90 |
b = 52.94 | β = 118.13 |
c = 58.85 | γ = 90 |
Symmetry | |
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Space Group | C 1 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 | 295 | DIFFRACTOMETER | ENRAF-NONIUS FAST | 1996-02-22 | M |
Radiation Source | |||||
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ID # | Source | Type | Wavelength List | Synchrotron Site | Beamline |
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 | 1.8 | 22 | 89.2 | 0.048 | 20.8 | 5.5 | 22669 |
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 | 1.8 | 1.83 | 84.3 | 0.116 | 6 |
Refinement
Statistics | |||||||||||||||||||
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Diffraction ID | Structure Solution Method | Starting model | Resolution (High) | Resolution (Low) | Number Reflections (Observed) | Number Reflections (R-Free) | Percent Reflections (Observed) | R-Work | R-Free | Mean Isotropic B | |||||||||
X-RAY DIFFRACTION | MOLECULAR REPLACEMENT | PDB ENTRY 5TIM | 1.83 | 22 | 21346 | 88 | 0.107 |
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] | |
RMS Deviations | |
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Key | Refinement Restraint Deviation |
t_dihedral_angle_d | 17.552 |
t_it | 6.075 |
t_angle_deg | 2.808 |
t_trig_c_planes | 0.017 |
t_bond_d | 0.016 |
t_gen_planes | 0.016 |
t_nbd | 0.015 |
t_incorr_chiral_ct | |
t_pseud_angle |
Non-Hydrogen Atoms Used in Refinement | |
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Non-Hydrogen Atoms | Number |
Protein Atoms | 1906 |
Nucleic Acid Atoms | |
Solvent Atoms | 112 |
Heterogen Atoms | 9 |
Software
Software | |
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Software Name | Purpose |
AMoRE | phasing |
TNT | refinement |
DENZO | data reduction |
SCALEPACK | data scaling |